Name,InChIKey,InChI,PubChem_CID,SMILES,Synonym1,Synonym2
"1-chloro-2,4-dinitrobenzene",VYZAHLCBVHPDDF-UHFFFAOYSA-N,InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,6,c1cc(c(cc1N(=O)=O)N(=O)=O)Cl,,
"1,2,4-trichlorobenzene",PBKONEOXTCPAFI-UHFFFAOYSA-N,InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,13,c1cc(c(cc1Cl)Cl)Cl,,
2-chloroacetaldehyde,QSKPIOLLBIHNAC-UHFFFAOYSA-N,"InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2",33,C(C=O)Cl,chloroacetaldehyde,
"2,5-dichlorophenol",RANCECPPZPIPNO-UHFFFAOYSA-N,"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",66,c1cc(c(cc1Cl)O)Cl,,
Protocatehuic acid,YQUVCSBJEUQKSH-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",72,c1cc(c(cc1C(=O)O)O)O,,
3-(3-hydroxyphenyl)propanoic acid,QVWAEZJXDYOKEH-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)",91,c1cc(CCC(=O)O)cc(c1)O,,
3-Ethenyl-6-[hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol,BSRUJCFCZKMFMB-UHFFFAOYSA-N,"InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3",92,C=CC1(CN2CCC1CC2C(c1ccnc2ccc(cc12)OC)O)O,,
4-Hydroxybenzyl alcohol,BVJSUAQZOZWCKN-UHFFFAOYSA-N,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",125,c1cc(ccc1CO)O,,
4-hydroxyphenylacetic acid,XQXPVVBIMDBYFF-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",127,c1cc(ccc1CC(=O)O)O,,
Acetic Acid,QTBSBXVTEAMEQO-UHFFFAOYSA-N,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",176,CC(=O)O,,
acetaldehyde,IKHGUXGNUITLKF-UHFFFAOYSA-N,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",177,CC=O,,
benzene,UHOVQNZJYSORNB-UHFFFAOYSA-N,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,241,c1ccccc1,,
benzoic acid,WPYMKLBDIGXBTP-UHFFFAOYSA-N,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",243,c1ccc(cc1)C(=O)O,,
Benzyl alcohol,WVDDGKGOMKODPV-UHFFFAOYSA-N,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",244,c1ccc(cc1)CO,,
butanol,LRHPLDYGYMQRHN-UHFFFAOYSA-N,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",263,CCCCO,,
Catechol,YCIMNLLNPGFGHC-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",289,c1ccc(c(c1)O)O,,
Choline,OEYIOHPDSNJKLS-UHFFFAOYSA-N,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",305,C[N+](C)(C)CCO,,
coumarin,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,323,c1ccc2c(c1)ccc(=O)o2,,
o-Cresol,QWVGKYWNOKOFNN-UHFFFAOYSA-N,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",335,Cc1ccccc1O,,
salicylic acid,YGSDEFSMJLZEOE-UHFFFAOYSA-N,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",338,c1ccc(c(c1)C(=O)O)O,,
Phloroglucinol,QCDYQQDYXPDABM-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",359,c1c(cc(cc1O)O)O,,
4-aminophenol,PLIKAWJENQZMHA-UHFFFAOYSA-N,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",403,c1cc(ccc1N)O,,
Dihydroquercetin,CXQWRCVTCMQVQX-UHFFFAOYSA-N,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H",471,c1cc(c(cc1C1C(C(=O)c2c(cc(cc2O1)O)O)O)O)O,,
"3,4-dihydroxyphenylacetic acid",CFFZDZCDUFSOFZ-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",547,c1cc(c(cc1CC(=O)O)O)O,,
Diethyl phosphorothioate,UCQFCFPECQILOL-UHFFFAOYSA-N,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",654,CCOP(=O)(O)OCC,Diethyl phosphate,
Diethyl thiophosphate,PKUWKAXTAVNIJR-UHFFFAOYSA-N,"InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",655,CCOP(=S)(O)OCC,,
Dopamine,VYFYYTLLBUKUHU-UHFFFAOYSA-N,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",681,c1cc(c(cc1CCN)O)O,,
ethanol,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",702,CCO,,
Hydroquinone,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",785,c1cc(ccc1O)O,,
indole,SIKJAQJRHWYJAI-UHFFFAOYSA-N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",798,c1ccc2c(c1)cc[nH]2,,
Indole-3-acetic-acid,SEOVTRFCIGRIMH-UHFFFAOYSA-N,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",802,c1ccc2c(c1)c(CC(=O)O)c[nH]2,,
melatonin,DRLFMBDRBRZALE-UHFFFAOYSA-N,"InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)",896,CC(=NCCc1c[nH]c2ccc(cc12)OC)O,,
N-Acetyl-5-hydroxytryptamine,MVAWJSIDNICKHF-UHFFFAOYSA-N,"InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)",903,CC(=NCCc1c[nH]c2ccc(cc12)O)O,N-Acetyl-5-HT,
acetanilide,FZERHIULMFGESH-UHFFFAOYSA-N,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",904,CC(=Nc1ccccc1)O,,
naphthalene,UFWIBTONFRDIAS-UHFFFAOYSA-N,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,931,c1ccc2ccccc2c1,,
Narigenin,FTVWIRXFELQLPI-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",932,c1cc(ccc1C1CC(=O)c2c(cc(cc2O1)O)O)O,,
Nicotine,SNICXCGAKADSCV-UHFFFAOYSA-N,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",942,CN1CCCC1c1cccnc1,,
"N,N-Dimethylaniline",JLTDJTHDQAWBAV-UHFFFAOYSA-N,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",949,CN(C)c1ccccc1,,
4-Nitrophenol,BTJIUGUIPKRLHP-UHFFFAOYSA-N,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",980,c1cc(ccc1N(=O)=O)O,p-Nitrophenol,
palmitic acid,IPCSVZSSVZVIGE-UHFFFAOYSA-N,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",985,CCCCCCCCCCCCCCCC(=O)O,,
parathion,LCCNCVORNKJIRZ-UHFFFAOYSA-N,"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",991,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,,
Pentachlorophenol,IZUPBVBPLAPZRR-UHFFFAOYSA-N,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,992,c1(c(c(c(c(c1Cl)Cl)O)Cl)Cl)Cl,PCP,
phenanthrene,YNPNZTXNASCQKK-UHFFFAOYSA-N,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,995,c1ccc2c(c1)ccc1ccccc21,,
phenol,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",996,c1ccc(cc1)O,Phenol,
Phenylacetaldehyde,DTUQWGWMVIHBKE-UHFFFAOYSA-N,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",998,c1ccc(cc1)CC=O,,
2-Phenylacetic acid,WLJVXDMOQOGPHL-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",999,c1ccc(cc1)CC(=O)O,,
toluene,YXFVVABEGXRONW-UHFFFAOYSA-N,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",1140,Cc1ccccc1,,
Neomenthol,NOOLISFMXDJSKH-UHFFFAOYSA-N,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",1254,CC(C)C1CCC(C)CC1O,,
1-(3-Chlorophenyl)piperazine,VHFVKMTVMIZMIK-UHFFFAOYSA-N,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",1355,c1cc(cc(c1)N1CCNCC1)Cl,m-CPP,1-(3-chlorophenyl)piperazine
"1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine",PLRACCBDVIHHLZ-UHFFFAOYSA-N,"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",1388,CN1CC=C(CC1)c1ccccc1,,
"1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid",OGXXAQFMAFTSRU-UHFFFAOYSA-N,"InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)",1411,CCCCCc1cc(c2C3CC(=CCC3C(C)(C)Oc2c1)C(=O)O)O,,
"2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine",UQVKZNNCIHJZLS-UHFFFAOYSA-N,"InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)",1530,Cn1c2cc(cnc2[nH]c1=N)c1ccccc1,,
2-aminofluorene,CFRFHWQYWJMEJN-UHFFFAOYSA-N,"InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2",1539,c1ccc2c(c1)Cc1cc(ccc21)N,,
"N-methyl-3,4methylenedioxyamphetamine ",SHXWCVYOXRDMCX-UHFFFAOYNA-N,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",1615,CC(Cc1ccc2c(c1)OCO2)NC,,
"5-(4-Hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one",RFDMNXDDRXVJTM-UHFFFAOYSA-N,"InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3",1689,COc1cc(cc(c1O)OC)C1c2cc3c(cc2CC2COC(=O)C12)OCO3,,
rac-4-hydroxynonenal,JVJFIQYAHPMBBX-UHFFFAOYSA-N,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3",1693,CCCCCC(C=CC=O)O,,
4-nonylphenol,IGFHQQFPSIBGKE-UHFFFAOYSA-N,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",1752,CCCCCCCCCc1ccc(cc1)O,,
phenytoin,CXOFVDLJLONNDW-UHFFFAOYSA-N,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",1775,c1ccc(cc1)C1(c2ccccc2)C(=NC(=N1)O)O,,
"n,n-dimethyl-5-methoxytryptamine",ZSTKHSQDNIGFLM-UHFFFAOYSA-N,"InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3",1832,CN(C)CCc1c[nH]c2ccc(cc12)OC,,
5-methoxytryptamine,JTEJPPKMYBDEMY-UHFFFAOYSA-N,"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",1833,COc1ccc2c(c1)c(CCN)c[nH]2,,
6-Hydroxymelatonin,OMYMRCXOJJZYKE-UHFFFAOYSA-N,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)",1864,CC(=NCCc1c[nH]c2cc(c(cc12)OC)O)O,,
pinoline,QYMDEOQLJUUNOF-UHFFFAOYSA-N,"InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3",1868,COc1ccc2c(c1)c1CCNCc1[nH]2,,
7-Hydroxyflavanone,SWAJPHCXKPCPQZ-UHFFFAOYSA-N,"InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2",1890,c1ccc(cc1)C1CC(=O)c2ccc(cc2O1)O,,
tacrine,YLJREFDVOIBQDA-UHFFFAOYSA-N,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",1935,c1ccc2c(c1)c(=N)c1CCCCc1[nH]2,,
alpha-Hydroxytriazolam,BHUYWUDMVCLHND-UHFFFAOYSA-N,"InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2",1963,c1ccc(c(c1)C1=NCc2nnc(CO)n2c2ccc(cc12)Cl)Cl,,
acetaminophen,RZVAJINKPMORJF-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",1983,CC(=Nc1ccc(cc1)O)O,"p-Methoxyacetanilide, O-demethyl-",
Acetachlor,VTNQPKFIQCLBDU-UHFFFAOYSA-N,"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",1988,CCc1cccc(C)c1N(COCC)C(=O)CCl,,
Afloqualone,VDOSWXIDETXFET-UHFFFAOYSA-N,"InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3",2040,Cc1ccccc1n1c(CF)nc2ccc(cc2c1=O)N,,
Alachlor,XCSGPAVHZFQHGE-UHFFFAOYSA-N,"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",2078,CCc1cccc(CC)c1N(COC)C(=O)CCl,,
albendazole,HXHWSAZORRCQMX-UHFFFAOYSA-N,"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",2082,CCCSc1ccc2c(c1)[nH]c(n2)N=C(O)OC,,
alosetron,JSWZEAMFRNKZNL-UHFFFAOYSA-N,"InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)",2099,Cc1c(CN2CCc3c(c4ccccc4n3C)C2=O)[nH]cn1,,
alprazolam,VREFGVBLTWBCJP-UHFFFAOYSA-N,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",2118,Cc1nnc2CN=C(c3ccccc3)c3cc(ccc3n12)Cl,,
theophylline,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",2153,Cn1c2c(c(=O)n(C)c1=O)nc[nH]2,,
amiodarone,IYIKLHRQXLHMJQ-UHFFFAOYSA-N,"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3",2157,CCCCc1c(c2ccccc2o1)C(=O)c1cc(c(c(c1)I)OCCN(CC)CC)I,,
amitriptyline,KRMDCWKBEZIMAB-UHFFFAOYSA-N,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",2160,CN(C)CCC=C1c2ccccc2CCc2ccccc12,,
9-Anthracenecarboxylic acid,XGWFJBFNAQHLEF-UHFFFAOYSA-N,"InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)",2201,c1ccc2c(c1)cc1ccccc1c2C(=O)O,,
antipyrine,VEQOALNAAJBPNY-UHFFFAOYSA-N,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",2206,Cc1cc(=O)n(c2ccccc2)n1C,,
Aprindine,NZLBHDRPUJLHCE-UHFFFAOYSA-N,"InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3",2218,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,,
astemizole,GXDALQBWZGODGZ-UHFFFAOYSA-N,"InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)",2247,COc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2ccccc2n1Cc1ccc(cc1)F,,
Benzo[a]pyrene,FMMWHPNWAFZXNH-UHFFFAOYSA-N,InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,2336,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,,
bergapten,BGEBZHIAGXMEMV-UHFFFAOYSA-N,"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",2355,COc1c2ccc(=O)oc2cc2c1cco2,,
Bromazepam,VMIYHDSEFNYJSL-UHFFFAOYSA-N,"InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)",2441,c1ccnc(c1)C1=NCC(=Nc2ccc(cc12)Br)O,,
bromperidol,RKLNONIVDFXQRX-UHFFFAOYSA-N,"InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",2448,C(CC(=O)c1ccc(cc1)F)CN1CCC(CC1)(c1ccc(cc1)Br)O,,
Seratrodast,ZBVKEHDGYSLCCC-UHFFFAOYSA-N,"InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)",2449,CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c1ccccc1,,
brotizolam,UMSGKTJDUHERQW-UHFFFAOYSA-N,"InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3",2451,Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Br)sc3n12,,
caffeine,RYYVLZVUVIJVGH-UHFFFAOYSA-N,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",2519,Cn1cnc2c1c(=O)n(C)c(=O)n2C,,
Verapamil,SGTNSNPWRIOYBX-UHFFFAOYSA-N,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",2520,CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC,,
Candesartan,HTQMVQVXFRQIKW-UHFFFAOYSA-N,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",2541,CCOc1nc2cccc(c2n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O,,
carbamazepine,FFGPTBGBLSHEPO-UHFFFAOYSA-N,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",2554,c1ccc2c(c1)C=Cc1ccccc1N2C(=N)O,,
"Carbamazepine 10,11-epoxide ",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",2555,c1ccc2c(c1)C1C(c3ccccc3N2C(=N)O)O1,,
Carbofuran,DUEPRVBVGDRKAG-UHFFFAOYSA-N,"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",2566,CC1(C)Cc2cccc(c2O1)OC(=NC)O,,
Carvedilol,OGHNVEJMJSYVRP-UHFFFAOYSA-N,"InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3",2585,COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,,
celecoxib,RZEKVGVHFLEQIL-UHFFFAOYSA-N,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",2662,Cc1ccc(cc1)c1cc(C(F)(F)F)nn1c1ccc(cc1)S(=O)(=O)N,,
Chloral hydrate,RNFNDJAIBTYOQL-UHFFFAOYSA-N,"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",2707,C(C(Cl)(Cl)Cl)(O)O,,
chlorpromazine,ZPEIMTDSQAKGNT-UHFFFAOYSA-N,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",2726,CN(C)CCCN1c2ccccc2Sc2ccc(cc12)Cl,,
chlorpropamide,RKWGIWYCVPQPMF-UHFFFAOYSA-N,"InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)",2727,CCCN=C(NS(=O)(=O)c1ccc(cc1)Cl)O,,
Chlorpyrifos,SBPBAQFWLVIOKP-UHFFFAOYSA-N,"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",2730,CCOP(=S)(OCC)Oc1c(cc(c(Cl)n1)Cl)Cl,,
chlorzoxazone,TZFWDZFKRBELIQ-UHFFFAOYSA-N,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",2733,c1cc2c(cc1Cl)nc(O)o2,,
6-Hydroxychlorzoxazone,AGLXDWOTVQZHIQ-UHFFFAOYSA-N,"InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)",2734,c1c(c(cc2c1nc(O)o2)O)Cl,,
cilostazol,RRGUKTPIGVIEKM-UHFFFAOYSA-N,"InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)",2754,C1CCC(CC1)n1c(CCCCOc2ccc3c(CCC(=O)N3)c2)nnn1,,
"1,8-Cineole",WEEGYLXZBRQIMU-WAAGHKOSSA-N,"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",2758,CC1(C)C2CCC(C)(CC2)O1,,
(+-)-Cisapride,DCSUBABJRXZOMT-UHFFFAOYNA-N,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)",2769,COc1cc(c(cc1C(=NC1CCN(CCCOc2ccc(cc2)F)CC1OC)O)Cl)N,,
Citalopram,WSEQXVZVJXJVFP-UHFFFAOYNA-N,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",2771,CN(C)CCCC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N,,
Clioquinol,QCDFBFJGMNKBDO-UHFFFAOYSA-N,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",2788,c1cc2c(cc(c(c2nc1)O)I)Cl,,
clobazam,CXOXHMZGEKVPMT-UHFFFAOYSA-N,"InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3",2789,CN1c2ccc(cc2N(c2ccccc2)C(=O)CC1=O)Cl,,
Clofibric acid,TXCGAZHTZHNUAI-UHFFFAOYSA-N,"InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)",2797,CC(C)(C(=O)O)Oc1ccc(cc1)Cl,,
clomipramine,GDLIGKIOYRNHDA-UHFFFAOYSA-N,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",2801,CN(C)CCCN1c2ccccc2CCc2ccc(cc12)Cl,,
clotiazepam,CHBRHODLKOZEPZ-UHFFFAOYSA-N,"InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3",2811,CCc1cc2C(=NCC(=O)N(C)c2s1)c1ccccc1Cl,,
4-Methylphenol,IWDCLRJOBJJRNH-UHFFFAOYSA-N,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",2879,Cc1ccc(cc1)O,p-cresol,
cyclobenzaprine,JURKNVYFZMSNLP-UHFFFAOYSA-N,"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",2895,CN(C)CCC=C1c2ccccc2C=Cc2ccccc12,,
Cyproheptadine,JJCFRYNCJDLXIK-UHFFFAOYSA-N,"InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3",2913,CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1,,
dapsone,MQJKPEGWNLWLTK-UHFFFAOYSA-N,"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",2955,c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)N,,
debrisoquine,JWPGJSVJDAJRLW-UHFFFAOYSA-N,"InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)",2966,c1ccc2CN(CCc2c1)C(=N)N,,
Desipramine,HCYAFALTSJYZDH-UHFFFAOYSA-N,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",2995,CNCCCN1c2ccccc2CCc2ccccc12,Desimipramine ,desimipramine
nordiazepam,AKPLHCDWDRPJGD-UHFFFAOYSA-N,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",2997,c1ccc(cc1)C1=NCC(=Nc2ccc(cc12)Cl)O,,
amphetamine,KWTSXDURSIMDCE-UHFFFAOYSA-N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",3007,CC(Cc1ccccc1)N,,
diazepam,AAOVKJBEBIDNHE-UHFFFAOYSA-N,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",3016,CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)Cl,,
Diazinon,FHIVAFMUCKRCQO-UHFFFAOYSA-N,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",3017,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,,
"2,6-dichlorobenzonitrile",YOYAIZYFCNQIRF-UHFFFAOYSA-N,InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,3031,c1cc(c(C#N)c(c1)Cl)Cl,,
diclofenac,DCOPUUMXTXDBNB-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",3033,c1ccc(c(c1)CC(=O)O)Nc1c(cccc1Cl)Cl,,
Dimethadione,JYJFNDQBESEHJQ-UHFFFAOYSA-N,"InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)",3081,CC1(C)C(=NC(=O)O1)O,,
Dimethoate,MCWXGJITAZMZEV-UHFFFAOYSA-N,"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",3082,CN=C(CSP(=S)(OC)OC)O,,
diphenhydramine,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",3100,CN(C)CCOC(c1ccccc1)c1ccccc1,,
Benzophenone,RWCCWEUUXYIKHB-UHFFFAOYSA-N,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,3102,c1ccc(cc1)C(=O)c1ccccc1,,
Disopyramide,UVTNFZQICZKOEM-UHFFFAOYSA-N,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)",3114,CC(C)N(CCC(c1ccccc1)(c1ccccn1)C(=N)O)C(C)C,,
Disulfoton,DOFZAZXDOSGAJZ-UHFFFAOYSA-N,"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",3118,CCOP(=S)(OCC)SCCSCC,,
Diuron,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",3120,CN(C)C(=Nc1ccc(c(c1)Cl)Cl)O,,
valproic acid,NIJJYAXOARWZEE-UHFFFAOYSA-N,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",3121,CCCC(CCC)C(=O)O,,
domperidone,FGXWKSZFVQUSTL-UHFFFAOYSA-N,"InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)",3151,c1ccc2c(c1)nc(n2CCCN1CCC(CC1)n1c2ccc(cc2nc1O)Cl)O,,
donepezil,ADEBPBSSDYVVLD-UHFFFAOYNA-N,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3",3152,COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC,,
ebastine,VPIRRYIYIPYTGX-UHFFFAOYSA-N,"InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3",3191,CC(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1,,
Emodin,RHMXXJGYXNZAPX-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3",3220,Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O)C2=O,,
estazolam,CDCHDCWJMGXXRH-UHFFFAOYSA-N,"InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2",3261,c1ccc(cc1)C1=NCc2nncn2c2ccc(cc12)Cl,,
7-ethoxyresorufin,CRCWUBLTFGOMDD-UHFFFAOYSA-N,"InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3",3294,CCOc1ccc2c(c1)oc1cc(=O)ccc1n2,,
etizolam,VMZUTJCNQWMAGF-UHFFFAOYSA-N,"InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3",3307,CCc1cc2C(=NCc3nnc(C)n3c2s1)c1ccccc1Cl,,
Etodolac,NNYBQONXHNTVIJ-UHFFFAOYSA-N,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",3308,CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,,
eugenol,RRAFCDWBNXTKKO-UHFFFAOYSA-N,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",3314,C=CCc1ccc(c(c1)OC)O,,
Farnesol,CRDAMVZIKSXKFV-UHFFFAOYSA-N,"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3",3327,CC(=CCCC(=CCCC(=CCO)C)C)C,,
fentanyl,PJMPHNIQZUBGLI-UHFFFAOYSA-N,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",3345,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,,
Fenthion,PNVJTZOFSHSLTO-UHFFFAOYSA-N,"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3",3346,Cc1cc(ccc1SC)OP(=S)(OC)OC,,
Esfenvalerate,NYPJDWWKZLNGGM-UHFFFAOYNA-N,"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3",3347,CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1,,
fluphenazine,PLDUPXSUYLZYBN-UHFFFAOYSA-N,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",3372,c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2)C(F)(F)F,,
flunitrazepam,PPTYJKAXVCCBDU-UHFFFAOYSA-N,"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",3380,CN1c2ccc(cc2C(=NCC1=O)c1ccccc1F)N(=O)=O,,
5-Fluorouracil,GHASVSINZRGABV-UHFFFAOYSA-N,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",3385,c1c(c(nc(n1)O)O)F,,
Fluoxetine ,RTHCYVBBDHJXIQ-UHFFFAOYSA-N,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3",3386,CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,,
flutamide,MKXKFYHWDHIYRV-UHFFFAOYSA-N,"InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)",3397,CC(C)C(=Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)O,,
furafylline,KGQZGCIVHYLPBH-UHFFFAOYSA-N,"InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)",3433,Cc1nc2c([nH]1)n(Cc1ccco1)c(=O)n(C)c2=O,,
vanoxerine,NAUWTFJOPJWYOT-UHFFFAOYSA-N,"InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2",3455,c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F,,
Gemfibrozil,HEMJJKBWTPKOJG-UHFFFAOYSA-N,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",3463,Cc1ccc(C)c(c1)OCCCC(C)(C)C(=O)O,,
5-hydroxylation,WXTMDXOMEHJXQO-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",3469,c1cc(c(cc1O)C(=O)O)O,,
Gliclazide,BOVGTQGAOIONJV-UHFFFAOYNA-N,"InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)",3475,Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2CCCC2C1)O,,
Glimepiride,WIGIZIANZCJQQY-UHFFFAOYSA-N,"InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)",3476,CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(C)CC1)O)O,,
Glipizide,ZJJXGWJIGJFDTL-UHFFFAOYSA-N,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)",3478,Cc1cnc(cn1)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O)O,,
Glyburide,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",3488,COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O)O)Cl,,
haloperidol,LNEPOXFFQSENCJ-UHFFFAOYSA-N,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",3559,C(CC(=O)c1ccc(cc1)F)CN1CCC(CC1)(c1ccc(cc1)Cl)O,,
Halothane ,BCQZXOMGPXTTIC-UHFFFAOYSA-N,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H",3562,C(C(F)(F)F)(Br)Cl,,
harmaline,RERZNCLIYCABFS-UHFFFAOYSA-N,"InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3",3564,CC1=NCCc2c3ccc(cc3[nH]c12)OC,,
Harmalol,RHVPEFQDYMMNSY-UHFFFAOYSA-N,"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3",3565,CC1=NCCc2c3ccc(cc3[nH]c12)O,,
hydralazine,RPTUSVTUFVMDQK-UHFFFAOYSA-N,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",3637,c1ccc2c(c1)cn[nH]c2=NN,,
Hydromorphone,WVLOADHCBXTIJK-UHFFFAOYSA-N,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3",3648,CN1CCC23C4CCC(=O)C3Oc3c(ccc(CC14)c23)O,,
4-Hydroxyamphetamine,GIKNHHRFLCDOEU-UHFFFAOYSA-N,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3",3651,CC(Cc1ccc(cc1)O)N,,
N4-hydroxylamine,HLVVITIHAZBPKB-UHFFFAOYSA-N,"InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)",3655,c1ccc2c(c1)c(=N)c1c(CCCC1O)[nH]2,,
4-Hydroxytolbutamide,SJRHYONYKZIRPM-UHFFFAOYSA-N,"InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)",3656,CCCCN=C(NS(=O)(=O)c1ccc(cc1)CO)O,,
lidocaine,NNJVILVZKWQKPM-UHFFFAOYSA-N,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",3676,CCN(CC)CC(=Nc1c(C)cccc1C)O,,
imipramine,BCGWQEUPMDMJNV-UHFFFAOYSA-N,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",3696,CN(C)CCCN1c2ccccc2CCc2ccccc12,,
Amrinone,RNLQIBCLLYYYFJ-UHFFFAOYSA-N,"InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)",3698,c1cnccc1c1cc(c(nc1)O)N,Inamrinone,
indomethacin,CGIGDMFJXJATDK-UHFFFAOYSA-N,"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",3715,Cc1c(CC(=O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
ipriflavone,SFBODOKJTYAUCM-UHFFFAOYSA-N,"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3",3747,CC(C)Oc1ccc2c(c1)occ(c1ccccc1)c2=O,,
irbesartan,YOSHYTLCDANDAN-UHFFFAOYSA-N,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",3749,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,,
isoniazid,QRXWMOHMRWLFEY-UHFFFAOYSA-N,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",3767,c1cnccc1C(=O)NN,Isonicotinoylhydrazine,
"3,4,5-Trihydroxy-6-[2-(pyridine-4-carbonyl)hydrazinyl]oxane-2-carboxylic acid",QVJOLLPKYFYTIH-UHFFFAOYSA-N,"InChI=1S/C12H15N3O7/c16-6-7(17)9(12(20)21)22-11(8(6)18)15-14-10(19)5-1-3-13-4-2-5/h1-4,6-9,11,15-18H,(H,14,19)(H,20,21)",3768,c1cnccc1C(=O)NNC1C(C(C(C(C(=O)O)O1)O)O)O,,
2-propanol,KFZMGEQAYNKOFK-UHFFFAOYSA-N,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",3776,CC(C)O,,
Ketoprofen,DKYWVDODHFEZIM-UHFFFAOYSA-N,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",3825,CC(c1cccc(c1)C(=O)c1ccccc1)C(=O)O,,
Ketotifen,ZCVMWBYGMWKGHF-UHFFFAOYSA-N,"InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3",3827,CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1,,
lauric acid,POULHZVOKOAJMA-UHFFFAOYSA-N,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",3893,CCCCCCCCCCCC(=O)O,,
leflunomide,VHOGYURTWQBHIL-UHFFFAOYSA-N,"InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)",3899,Cc1c(cno1)C(=O)Nc1ccc(cc1)C(F)(F)F,,
loperamide,RDOIQAHITMMDAJ-UHFFFAOYSA-N,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",3955,CN(C)C(=O)C(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1,,
loratadine,JCCNYMKQOSZNPW-UHFFFAOYSA-N,"InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3",3957,CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3cccnc23)Cl)CC1,,
Lorazepam,DIWRORZWFLOCLC-UHFFFAOYSA-N,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",3958,c1ccc(c(c1)C1=NC(C(=Nc2ccc(cc12)Cl)O)O)Cl,,
losartan,PSIFNNKUMBGKDQ-UHFFFAOYSA-N,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",3961,CCCCc1nc(c(CO)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl,,
Loxepine,XJGVXQDUIWGIRW-UHFFFAOYSA-N,"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",3964,CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(cc12)Cl,,
maprotiline,QSLMDECMDJKHMQ-GSXCWMCISA-N,"InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3",4011,CNCCCC12CCC(c3ccccc13)c1ccccc21,,
mefenamic acid,HYYBABOKPJLUIN-UHFFFAOYSA-N,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",4044,Cc1cccc(c1C)Nc1ccccc1C(=O)O,,
meperidine,XADCESSVHJOZHK-UHFFFAOYSA-N,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",4058,CCOC(=O)C1(CCN(C)CC1)c1ccccc1,,
mesalazine,KBOPZPXVLCULAV-UHFFFAOYSA-N,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",4075,c1cc(c(cc1N)C(=O)O)O,,
Thioridazine 2-sulfoxide ,SLVMESMUVMCQIY-UHFFFAOYSA-N,"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",4078,CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(=O)C,,
methadone,USSIQXCVUWKGNF-UHFFFAOYNA-N,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",4095,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,,
methoxsalen,QXKHYNVANLEOEG-UHFFFAOYSA-N,"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",4114,COc1c2c(cco2)cc2ccc(=O)oc12,,
Methoxychlor,IAKOZHOLGAGEJT-UHFFFAOYSA-N,"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3",4115,COc1ccc(cc1)C(c1ccc(cc1)OC)C(Cl)(Cl)Cl,,
metoclopramide,TTWJBBZEZQICBI-UHFFFAOYSA-N,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",4168,CCN(CC)CCN=C(c1cc(c(cc1OC)N)Cl)O,,
"1,2-Ethanediol, 1-(3-methoxy-4-(sulfooxy)phenyl)-",WUFPNASKMLJSND-UHFFFAOYSA-N,"InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)",4183,COc1cc(ccc1OS(=O)(=O)O)C(CO)O,,
Mianserine,UEQUQVLFIPOEMF-UHFFFAOYNA-N,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",4184,CN1CCN2c3ccccc3Cc3ccccc3C2C1,,
midazolam,DDLIGBOFAVUZHB-UHFFFAOYSA-N,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",4192,Cc1ncc2CN=C(c3ccccc3F)c3cc(ccc3n12)Cl,,
minaprine,LDMWSLGGVTVJPG-UHFFFAOYSA-N,"InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)",4199,Cc1cc(c2ccccc2)n[nH]c1=NCCN1CCOCC1,,
Minoxidil,ZIMGGGWCDYVHOY-UHFFFAOYSA-N,"InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2",4201,C1CCN(CC1)c1cc(N)n(c(=N)n1)O,,
Mirtazapine,RONZAEMNMFQXRA-UHFFFAOYNA-N,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",4205,CN1CCN2C(C1)c1ccccc1Cc1cccnc21,,
Morphine,BQJCRHHNABKAKU-UHFFFAOYSA-N,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3",4253,CN1CCC23C4C=CC(C3Oc3c(ccc(CC14)c23)O)O,,
myristicin,BNWJOHGLIBDBOB-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3",4276,C=CCc1cc(c2c(c1)OCO2)OC,,
DEET,MMOXZBCLCQITDF-UHFFFAOYSA-N,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",4284,CCN(CC)C(=O)c1cccc(C)c1,"N,N-diethyl-m-hydroxymethylbenzamide",
n-(2-phenylethyl)indomethacin amide,VYDBTNADENXYSN-UHFFFAOYSA-N,"InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31)",4292,Cc1c(CC(=NCCc2ccccc2)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
1-(3-Trifluoromethylphenyl)piperazine,KKIMDKMETPPURN-UHFFFAOYSA-N,"InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2",4296,c1cc(cc(c1)N1CCNCC1)C(F)(F)F,,
Acecainide,KEECCEWTUVWFCV-UHFFFAOYSA-N,"InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)",4342,CCN(CC)CCNC(=O)c1ccc(cc1)N=C(C)O,,
nabumetone,BLXXJMDCKKHMKV-UHFFFAOYSA-N,"InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3",4409,CC(=O)CCc1ccc2cc(ccc2c1)OC,,
Nateglinide,OELFLUMRDSZNSF-UHFFFAOYNA-N,"InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)",4443,CC(C)C1CCC(CC1)C(=NC(Cc1ccccc1)C(=O)O)O,,
nefazodone,VRBKIVRKKCLPHA-UHFFFAOYSA-N,"InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3",4449,CCc1nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c(=O)n1CCOc1ccccc1,,
nevirapine,NQDJXKOVJZTUJA-UHFFFAOYSA-N,"InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)",4463,Cc1ccnc2c1N=C(c1cccnc1N2C1CC1)O,,
Nicardipine,ZBBHBTPTTSWHBA-UHFFFAOYNA-N,"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3",4474,CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OCCN(C)Cc1ccccc1)C(=O)OC,,
nifedipine,HYIMSNHJOBLJNT-UHFFFAOYSA-N,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",4485,CC1=C(C(c2ccccc2N(=O)=O)C(=C(C)N1)C(=O)OC)C(=O)OC,,
Nimodipine,UIAGMCDKSXEBJQ-UHFFFAOYSA-N,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",4497,CC(C)OC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCOC)C,,
nisoldipine,VKQFCGNPDRICFG-UHFFFAOYSA-N,"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3",4499,CC(C)COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C,,
"pefloxacin, N-desmethyl",OGJPXUAPXNRGGI-UHFFFAOYSA-N,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",4539,CCn1cc(c(=O)c2cc(c(cc12)N1CCNCC1)F)C(=O)O,,
N-Desalkyl-2-oxoquazepam,UVCOILFBWYKHHB-UHFFFAOYSA-N,"InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",4540,c1ccc(c(c1)C1=NCC(=Nc2ccc(cc12)Cl)O)F,,
Norfluoxetine,WIQRCHMSJFFONW-UHFFFAOYSA-N,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2",4541,c1ccc(cc1)C(CCN)Oc1ccc(cc1)C(F)(F)F,,
nortriptyline,PHVGLTMQBUFIQQ-UHFFFAOYSA-N,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",4543,CNCCC=C1c2ccccc2CCc2ccccc12,,
omeprazole,SUBDBMMJDZJVOS-UHFFFAOYNA-N,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",4594,Cc1cnc(CS(=O)c2nc3ccc(cc3[nH]2)OC)c(C)c1OC,,
Ondansetron,FELGMEQIXOGIFQ-UHFFFAOYNA-N,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",4595,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,,
Oxazepam,ADIMAYPTOBDMTL-UHFFFAOYSA-N,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",4616,c1ccc(cc1)C1=NC(C(=Nc2ccc(cc12)Cl)O)O,,
Oxoprenolol,CEMAWMOMDPGJMB-UHFFFAOYNA-N,"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3",4631,C=CCOc1ccccc1OCC(CNC(C)C)O,,
oxymorphone,UQCNKQCJZOAFTQ-UHFFFAOYSA-N,"InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3",4639,CN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O,,
HO-MA,SBUQZKJEOOQSBV-UHFFFAOYSA-N,"InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3",4655,CC(Cc1ccc(cc1)O)NC,,
4-Chlorophenol,WXNZTHHGJRFXKQ-UHFFFAOYSA-N,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",4684,c1cc(ccc1Cl)O,,
"1,4-dichlorobenzene",OCJBOOLMMGQPQU-UHFFFAOYSA-N,InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,4685,c1cc(ccc1Cl)Cl,,
paraxanthine,QUNWUDVFRNGTCO-UHFFFAOYSA-N,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",4687,Cn1cnc2c1c(=O)n(C)c(n2)O,,
pentoxifylline,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",4740,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,,
perazine,WEYVCQFUGFRXOM-UHFFFAOYSA-N,"InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",4744,CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1,,
perphenazine,RGCVKNLCSQQDEP-UHFFFAOYSA-N,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",4748,c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2)Cl,,
phenacetin,CPJSUEIXXCENMM-UHFFFAOYSA-N,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",4754,CCOc1ccc(cc1)N=C(C)O,,
Phenobarbital,DDBREPKUVSBGFI-UHFFFAOYSA-N,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",4763,CCC1(c2ccccc2)C(=NC(=O)N=C1O)O,,
Phloretin,VGEREEWJJVICBM-UHFFFAOYSA-N,"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",4788,c1cc(ccc1CCC(=O)c1c(cc(cc1O)O)O)O,,
Phorate,BULVZWIRKLYCBC-UHFFFAOYSA-N,"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",4790,CCOP(=S)(OCC)SCSCC,,
Pioglitazone,HYAFETHFCAUJAY-UHFFFAOYNA-N,"InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)",4829,CCc1ccc(CCOc2ccc(cc2)CC2C(=NC(=O)S2)O)nc1,,
"5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one",YJGVMLPVUAXIQN-UHFFFAOYSA-N,"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3",4865,COc1cc(cc(c1OC)OC)C1c2cc3c(cc2C(C2COC(=O)C12)O)OCO3,,
4-aminobenzoate,ALYNCZNDIQEVRV-UHFFFAOYSA-M,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1",4876,c1cc(ccc1C(=O)[O-])N,,
Procainamide,REQCZEXYDRLIBE-UHFFFAOYSA-N,"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",4913,CCN(CC)CCNC(=O)c1ccc(cc1)N,,
promazine,ZGUGWUXLJSTTMA-UHFFFAOYSA-N,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",4926,CN(C)CCCN1c2ccccc2Sc2ccccc12,,
Promethazine,PWWVAXIEGOYWEE-UHFFFAOYSA-N,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",4927,CC(CN1c2ccccc2Sc2ccccc12)N(C)C,,
Propafenone ,JWHAUXFOSRPERK-UHFFFAOYNA-N,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",4932,CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)O,,
propofol,OLBCVFGFOZPWHH-UHFFFAOYSA-N,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",4943,CC(C)c1cccc(C(C)C)c1O,,
Propranolol,AQHHHDLHHXJYJD-UHFFFAOYSA-N,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3",4946,CC(C)NCC(COc1cccc2ccccc12)O,,
Psilocin,SPCIYGNTAMCTRO-UHFFFAOYSA-N,"InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3",4980,CN(C)CCc1c[nH]c2cccc(c12)O,,
quazepam,IKMPWMZBZSAONZ-UHFFFAOYSA-N,"InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2",4999,c1ccc(c(c1)C1=NCC(=S)N(CC(F)(F)F)c2ccc(cc12)Cl)F,,
quetiapine,URKOMYMAXPYINW-UHFFFAOYSA-N,"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",5002,c1ccc2c(c1)C(=Nc1ccccc1S2)N1CCN(CC1)CCOCCO,,
Rabeprazole,YREYEVIYCVEVJK-UHFFFAOYSA-N,"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)",5029,Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCCCOC,,
raloxifene,GZUITABIAKMVPG-UHFFFAOYSA-N,"InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2",5035,C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(cc2sc1c1ccc(cc1)O)O,,
riluzole,FTALBRSUTCGOEG-UHFFFAOYSA-N,"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",5070,c1cc2c(cc1OC(F)(F)F)sc(=N)[nH]2,,
risperidone,RAPZEAPATHNIPO-UHFFFAOYSA-N,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3",5073,Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CCCCc2n1,,
Rofecoxib,RZJQGNCSTQAWON-UHFFFAOYSA-N,"InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3",5090,CS(=O)(=O)c1ccc(cc1)C1=C(c2ccccc2)C(=O)OC1,,
ropinirole,UHSKFQJFRQCDBE-UHFFFAOYSA-N,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",5095,CCCN(CCC)CCc1cccc2c1CC(=N2)O,,
S-(4-Nitrobenzyl)glutathione,OAWORKDPTSAMBZ-UHFFFAOYSA-N,"InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)",5133,c1cc(ccc1CSCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O)N(=O)=O,,
serotonin,QZAYGJVTTNCVMB-UHFFFAOYSA-N,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",5202,c1cc2c(cc1O)c(CCN)c[nH]2,,
sulfadiazine,SEEPANYCNGTZFQ-UHFFFAOYSA-N,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",5215,c1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N,,
Simazine,ODCWYMIRDDJXKW-UHFFFAOYSA-N,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",5216,CCN=c1nc(Cl)[nH]c(=NCC)[nH]1,,
Stearic Acid,QIQXTHQIDYTFRH-UHFFFAOYSA-N,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",5281,CCCCCCCCCCCCCCCCCC(=O)O,,
imatinib,KTUFNOKKBVMGRW-UHFFFAOYSA-N,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",5291,Cc1ccc(cc1Nc1nccc(c2cccnc2)n1)NC(=O)c1ccc(cc1)CN1CCN(C)CC1,,
sulfamerazine,QPPBRPIAZZHUNT-UHFFFAOYSA-N,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",5325,Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)N,,
sulfamethoxazole,JLKIGFTWXXRPMT-UHFFFAOYSA-N,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",5329,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)N,,
Sulfapyridine,GECHUMIMRBOMGK-UHFFFAOYSA-N,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",5336,c1ccnc(c1)NS(=O)(=O)c1ccc(cc1)N,,
Sulfinpyrazone,MBGGBVCUIVRRBF-UHFFFAOYSA-N,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",5342,c1ccc(cc1)N1C(=O)C(CCS(=O)c2ccccc2)C(=O)N1c1ccccc1,,
suprofen,MDKGKXOCJGEUJW-UHFFFAOYSA-N,"InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)",5359,CC(c1ccc(cc1)C(=O)c1cccs1)C(=O)O,,
Tegafur,WFWLQNSHRPWKFK-UHFFFAOYNA-N,"InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",5386,C1CC(n2cc(c(nc2=O)O)F)OC1,,
Temazepam,SEQDDYPDSLOBDC-UHFFFAOYSA-N,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",5391,CN1c2ccc(cc2C(=NC(C1=O)O)c1ccccc1)Cl,,
theobromine,YAPQBXQYLJRXSA-UHFFFAOYSA-N,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",5429,Cn1cnc2c1c(nc(=O)n2C)O,,
thiabendazole,WJCNZQLZVWNLKY-UHFFFAOYSA-N,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",5430,c1ccc2c(c1)nc(c1cscn1)[nH]2,,
Thioridazine,KLBQZWRITKRQQV-UHFFFAOYNA-N,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",5452,CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)SC,Sulphoridazine,
ticlopidine,PHWBOXQYWZNQIN-UHFFFAOYSA-N,"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",5472,c1ccc(c(c1)CN1CCc2c(ccs2)C1)Cl,,
Tizanidine,XFYDIVBRZNQMJC-UHFFFAOYSA-N,"InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)",5487,c1cc2c(c(c1Cl)NC1=NCCN1)nsn2,,
tolbutamide,JLRGJRBPOGGCBT-UHFFFAOYSA-N,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",5505,CCCCN=C(NS(=O)(=O)c1ccc(C)cc1)O,,
Tolmetin,UPSPUYADGBWSHF-UHFFFAOYSA-N,"InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)",5509,Cc1ccc(cc1)C(=O)c1ccc(CC(=O)O)n1C,,
trazodone,PHLBKPHSAVXXEF-UHFFFAOYSA-N,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",5533,c1ccn2c(c1)nn(CCCN1CCN(CC1)c1cccc(c1)Cl)c2=O,,
triazolam,JOFWLTCLBGQGBO-UHFFFAOYSA-N,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",5556,Cc1nnc2CN=C(c3ccccc3Cl)c3cc(ccc3n12)Cl,,
Triclosan,XEFQLINVKFYRCS-UHFFFAOYSA-N,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",5564,c1cc(c(cc1Cl)Cl)Oc1ccc(cc1O)Cl,,
trimethadione,IRYJRGCIQBGHIV-UHFFFAOYSA-N,InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3,5576,CC1(C)C(=O)N(C)C(=O)O1,,
Tripelennamine,UFLGIAIHIAPJJC-UHFFFAOYSA-N,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",5587,CN(C)CCN(Cc1ccccc1)c1ccccn1,,
Troglitazone,GXPHKUHSUJUWKP-UHFFFAOYSA-N,"InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)",5591,Cc1c(C)c2c(CCC(C)(COc3ccc(cc3)CC3C(=NC(=O)S3)O)O2)c(C)c1O,,
tyramine,DZGWFCGJZKJUFP-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",5610,c1cc(ccc1CCN)O,,
delavirdine,WHBIGIKBNXZKFE-UHFFFAOYSA-N,"InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3",5625,CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(ccc2[nH]1)NS(=O)(=O)C,,
Urethane,JOYRKODLDBILNP-UHFFFAOYSA-N,"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",5641,CCOC(=N)O,,
xanthurenic acid,FBZONXHGGPHHIY-UHFFFAOYSA-N,"InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)",5699,c1cc2c(cc(C(=O)O)nc2c(c1)O)O,,
zafirlukast,YEEZWCHGZNKEEK-UHFFFAOYSA-N,"InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)",5717,Cc1ccccc1S(=O)(=O)N=C(c1ccc(Cc2cn(C)c3ccc(cc23)N=C(O)OC2CCCC2)c(c1)OC)O,,
zaleplon,HUNXMJYCHXQEGX-UHFFFAOYSA-N,"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3",5719,CCN(C(=O)C)c1cccc(c1)c1ccnc2c(C#N)cnn12,,
zaltoprofen,MUXFZBHBYYYLTH-UHFFFAOYSA-N,"InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)",5720,CC(c1ccc2c(c1)CC(=O)c1ccccc1S2)C(=O)O,Zaltoprofen,
zolpidem,ZAFYATHCZYHLPB-UHFFFAOYSA-N,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",5732,Cc1ccc(cc1)c1c(CC(=O)N(C)C)n2cc(C)ccc2n1,,
Zomepirac,ZXVNMYWKKDOREA-UHFFFAOYSA-N,"InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)",5733,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(cc1)Cl,,
zotepine,HDOZVRUNCMBHFH-UHFFFAOYSA-N,"InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3",5736,CN(C)CCOC1=Cc2ccccc2Sc2ccc(cc12)Cl,,
dexamethasone,UREBDLICKHMUKA-CXSFZGCWSA-N,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",5743,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F,,
17-beta-estradiol,VOXZDWNPVJITMN-ZBRFXRBCSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",5757,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O,,
phentolamine,MRBDMNSDAVCSSF-UHFFFAOYSA-N,"InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)",5775,Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(c1)O,,
Epinephrine,UCTWMZQNUQWSLP-VIFPVBQESA-N,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",5816,CNC[C@@H](c1ccc(c(c1)O)O)O,,
Amphetamine,KWTSXDURSIMDCE-QMMMGPOBSA-N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1",5826,C[C@@H](Cc1ccccc1)N,,
p-Methoxyacetanilide,XVAIDCNLVLTVFM-UHFFFAOYSA-N,"InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)",5827,CC(=Nc1ccc(cc1)OC)O,,
estrone,DNXHEGUUPJUMQT-CBZIJGRNSA-N,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",5870,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O,,
Etiocholanolone,QGXBDMJGAMFCBF-BNSUEQOYSA-N,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1",5880,C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O,,
Dehydroisoandrosterone,FMGSKLZLMKYGDP-USOAJAOKSA-N,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",5881,C[C@]12CC[C@@H](CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O,dehydroepiandrosterone,
"dibenzo(a,h)anthracene",LHRCREOYAASXPZ-UHFFFAOYSA-N,InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,5889,c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21,,
N-hydroxy-2-aminofluorene,JJCLXJPUTJMRTM-UHFFFAOYSA-N,"InChI=1S/C13H11NO/c15-14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-15H,7H2",5895,c1ccc2c(c1)Cc1cc(ccc21)NO,,
N-Hydroxy-2-acetamidofluorene,SOKUIEGXJHVFDV-UHFFFAOYSA-N,"InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3",5896,CC(=O)N(c1ccc2c(Cc3ccccc23)c1)O,N-hydroxy-2-acetylaminofluorene,
2-Acetylaminofluorene,CZIHNRWJTSTCEX-UHFFFAOYSA-N,"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",5897,CC(=Nc1ccc2c(Cc3ccccc23)c1)O,2-acetamidofluorene,
pilocarpine,QCHFTBOMWOSFHM-WPRPVWTQSA-N,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",5910,CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,,
Triiodothyronine,AUYYCJSJGJYCDS-LBPRGKRZSA-N,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1",5920,c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)O)N)I)I)O,,
Nitrosodiethylamine,WBNQDOYYEUMPFS-UHFFFAOYSA-N,"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",5921,CCN(CC)N=O,,
ethinylestradiol,BFPYWIDHMRZLRN-SLHNCBLASA-N,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1",5991,C#C[C@@]1(CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)O)O,,
progesterone,RJKFOVLPORLFTN-LEKSSAKUSA-N,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",5994,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,,
"7,12 Dimethylbenzanthracene",ARSRBNBHOADGJU-UHFFFAOYSA-N,"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",6001,Cc1c2ccccc2c(C)c2c1ccc1ccccc21,,
testosterone,MUMGGOZAMZWBJJ-DYKIIFRCSA-N,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",6013,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)O,,
Phenylephrine,SONNWYBIRXJNDC-VIFPVBQESA-N,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",6041,CNC[C@@H](c1cccc(c1)O)O,,
aniline,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",6115,c1ccc(cc1)N,,
N-Nitrosodimethylamine,UMFJAHHVKNCGLG-UHFFFAOYSA-N,InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,6124,CN(C)N=O,,
Androstenedione ,AEMFNILZOJDQLW-QAGGRKNESA-N,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",6128,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21,,
carbaryl,CVXBEEMKQHEXEN-UHFFFAOYSA-N,"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",6129,CN=C(O)Oc1cccc2ccccc12,,
21-Hydroxy-progesterone,ZESRJSPZRDMNHY-YFWFAHHUSA-N,"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",6166,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[C@H]21,,
1-Naphtaldehyde,SQAINHDHICKHLX-UHFFFAOYSA-N,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,6195,c1ccc2c(c1)cccc2C=O,,
psoralen,ZCCUUQDIBDJBTK-UHFFFAOYSA-N,InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H,6199,c1cc(=O)oc2cc3c(cco3)cc12,,
17alpha-Hydroxy-progesterone,DBPWSSGDRRHUNT-CEGNMAFCSA-N,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",6238,CC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O,,
pentanol,AMQJEAYHLZJPGS-UHFFFAOYSA-N,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",6276,CCCCCO,,
Trichloroethane,UOCLXMDMGBRAIB-UHFFFAOYSA-N,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",6278,CC(Cl)(Cl)Cl,,
Medroxyprogesterone Acetate,PSGAAPLEWMOORI-PEINSRQWSA-N,"InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1",6279,C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(C(=O)C)OC(=O)C)[C@@]2(C)CCC(=O)C=C12,,
Mestranol,IMSSROKUHAOUJS-MJCUULBUSA-N,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",6291,C#C[C@@]1(CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)OC)O,,
methaqualone,JEYCTXHKTXCGPB-UHFFFAOYSA-N,"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3",6292,Cc1ccccc1n1c(C)nc2ccccc2c1=O,,
1-iodomethane,INQOMBQAUSQDDS-UHFFFAOYSA-N,InChI=1S/CH3I/c1-2/h1H3,6328,CI,,
VINYL CHLORIDE,BZHJMEDXRYGGRV-UHFFFAOYSA-N,"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",6338,C=CCl,,
1-iodoethane,HVTICUPFWKNHNG-UHFFFAOYSA-N,"InChI=1S/C2H5I/c1-2-3/h2H2,1H3",6340,CCI,,
Methylene chloride,YMWUJEATGCHHMB-UHFFFAOYSA-N,InChI=1S/CH2Cl2/c2-1-3/h1H2,6344,C(Cl)Cl,,
tert-butanol,DKGAVHZHDRPRBM-UHFFFAOYSA-N,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",6386,CC(C)(C)O,,
Methanesulfonic acid,AFVFQIVMOAPDHO-UHFFFAOYSA-N,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",6395,CS(=O)(=O)O,,
tert-amyl alcohol,MSXVEPNJUHWQHW-UHFFFAOYSA-N,"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",6405,CCC(C)(C)O,,
chlorotrifluoroethane,CYXIKYKBLDZZNW-UHFFFAOYSA-N,"InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",6408,C(C(F)(F)F)Cl,,
trifluoroacetic acid,DTQVDTLACAAQTR-UHFFFAOYSA-N,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",6422,C(=O)(C(F)(F)F)O,,
phencyclidine,JTJMJGYZQZDUJJ-UHFFFAOYSA-N,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",6468,c1ccc(cc1)C1(CCCCC1)N1CCCCC1,,
isobutanol,ZXEKIIBDNHEJCQ-UHFFFAOYSA-N,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",6560,CC(C)CO,,
3-buten-2-one,FUSUHKVFWTUUBE-UHFFFAOYSA-N,"InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3",6570,C=CC(=O)C,,
Trichloroethylene,XSTXAVWGXDQKEL-UHFFFAOYSA-N,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,6575,C(=C(Cl)Cl)Cl,,
Bisphenol A,IISBACLAFKSPIT-UHFFFAOYSA-N,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",6623,CC(C)(c1ccc(cc1)O)c1ccc(cc1)O,,
cumene hydroperoxide,YQHLDYVWEZKEOX-UHFFFAOYSA-N,"InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3",6629,CC(C)(c1ccccc1)OO,,
Taurocholic acid,WBWWGRHZICKQGZ-HZAMXZRMSA-N,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",6675,C[C@H](CCC(=NCCS(=O)(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,,
3-methylindole,ZFRKQXVRDFCRJG-UHFFFAOYSA-N,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",6736,Cc1c[nH]c2ccccc12,,
1-Naphthoic acid,LNETULKMXZVUST-UHFFFAOYSA-N,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",6847,c1ccc2c(c1)cccc2C(=O)O,,
"2,3-dimethylaniline",VVAKEQGKZNKUSU-UHFFFAOYSA-N,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",6893,Cc1cccc(c1C)N,,
"2,6-Xylidine",UFFBMTHBGFGIHF-UHFFFAOYSA-N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",6896,Cc1cccc(C)c1N,,
Thymol,MGSRCZKZVOBKFT-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",6989,CC(C)c1ccc(C)cc1O,,
Resacetophenone,SULYEHHGGXARJS-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",6990,CC(=O)c1ccc(cc1O)O,,
2 Methylbenzylalcohol,XPNGNIFUDRPBFJ-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3",6994,Cc1ccccc1CO,,
1-Naphthol,KJCVRFUGPWSIIH-UHFFFAOYSA-N,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",7005,c1ccc2c(c1)cccc2O,,
2-phenylphenol,LLEMOWNGBBNAJR-UHFFFAOYSA-N,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",7017,c1ccc(cc1)c1ccccc1O,,
quinoline,SMWDFEZZVXVKRB-UHFFFAOYSA-N,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,7047,c1ccc2c(c1)cccn2,,
2-naphthylamine,JBIJLHTVPXGSAM-UHFFFAOYSA-N,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",7057,c1ccc2cc(ccc2c1)N,,
"2,3-Dihydroxynaphthalene",JRNGUTKWMSBIBF-UHFFFAOYSA-N,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",7091,c1ccc2cc(c(cc2c1)O)O,,
4-aminobiphenyl,DMVOXQPQNTYEKQ-UHFFFAOYSA-N,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",7102,c1ccc(cc1)c1ccc(cc1)N,,
4-Phenylphenol,YXVFYQXJAXKLAK-UHFFFAOYSA-N,"InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H",7103,c1ccc(cc1)c1ccc(cc1)O,,
methyleugenol,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",7127,C=CCc1ccc(c(c1)OC)OC,,
Propyl-4-hydroxybenzoate,QELSKZZBTMNZEB-UHFFFAOYSA-N,"InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3",7175,CCCOC(=O)c1ccc(cc1)O,,
Butyl-4-hydroxybenzoate,QFOHBWFCKVYLES-UHFFFAOYSA-N,"InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3",7184,CCCCOC(=O)c1ccc(cc1)O,,
o-xylene,CTQNGGLPUBDAKN-UHFFFAOYSA-N,"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",7237,Cc1ccccc1C,,
"1,2-dichlorobenzene",RFFLAFLAYFXFSW-UHFFFAOYSA-N,InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,7239,c1ccc(c(c1)Cl)Cl,,
"2,3-Dimethylphenol",YCOXTKKNXUZSKD-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",7249,Cc1ccc(cc1C)O,,
"2,4-dimethylaniline",CZZZABOKJQXEBO-UHFFFAOYSA-N,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",7250,Cc1ccc(c(C)c1)N,,
"3,4-dichlorophenol",WDNBURPWRNALGP-UHFFFAOYSA-N,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",7258,c1cc(c(cc1O)Cl)Cl,,
"2,5-dimethylaniline",VOWZNBNDMFLQGM-UHFFFAOYSA-N,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",7259,Cc1ccc(C)c(c1)N,,
"2,5-dimethylphenol",NKTOLZVEWDHZMU-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",7267,Cc1ccc(C)c(c1)O,,
"2,4,5-trichlorophenol",LHJGJYXLEPZJPM-UHFFFAOYSA-N,"InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H",7271,c1c(c(cc(c1Cl)O)Cl)Cl,,
"Styrene 7,8-oxide",AWMVMTVKBNGEAK-UHFFFAOYSA-N,"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",7276,c1ccc(cc1)C1CO1,,
[2-methyl-4-(o-tolylazo)phenyl]amine,PFRYFZZSECNQOL-WUKNDPDISA-N,"InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+",7340,Cc1ccccc1/N=N/c1ccc(c(C)c1)N,,
furfuryl alcohol,XPFVYQJUAUNWIW-UHFFFAOYSA-N,"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",7361,c1cc(CO)oc1,,
4-tert-Butylphenol,QHPQWRBYOIRBIT-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",7393,CC(C)(C)c1ccc(cc1)O,,
alpha-methyl benzyl alcohol,WAPNOHKVXSQRPX-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3",7409,CC(c1ccccc1)O,,
"1,3,5-trinitrobenzene",UATJOMSPNYCXIX-UHFFFAOYSA-N,InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,7434,c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,,
Carveol,BAVONGHXFVOKBV-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3",7438,C=C(C)C1CC=C(C)C(C1)O,,
4-sec-Butylphenol,ZUTYZAFDFLLILI-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3",7453,CCC(C)c1ccc(cc1)O,,
4-Isopropylphenol,YQUQWHNMBPIWGK-UHFFFAOYSA-N,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",7465,CC(C)c1ccc(cc1)O,,
4-Hydroxyacetophenone,TXFPEBPIARQUIG-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",7469,CC(=O)c1ccc(cc1)O,,
4-nitrobenzyl chloride,KGCNHWXDPDPSBV-UHFFFAOYSA-N,"InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2",7482,c1cc(ccc1CCl)N(=O)=O,,
4-nitroanisole,BNUHAJGCKIQFGE-UHFFFAOYSA-N,"InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3",7485,COc1ccc(cc1)N(=O)=O,,
4-VINYLCYCLOHEXENE,BBDKZWKEPDTENS-UHFFFAOYSA-N,"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",7499,C=CC1CC=CCC1,,
styrene,PPBRXRYQALVLMV-UHFFFAOYSA-N,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",7501,C=Cc1ccccc1,,
N-Methylaniline,AFBPFSWMIHJQDM-UHFFFAOYSA-N,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",7515,CNc1ccccc1,,
N-Hydroxyaniline,CKRZKMFTZCFYGB-UHFFFAOYSA-N,"InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H",7518,c1ccc(cc1)NO,,
"4,4'-methylenebis(2-chloroaniline)",IBOFVQJTBBUKMU-UHFFFAOYSA-N,"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",7543,c1cc(c(cc1Cc1ccc(c(c1)Cl)N)Cl)N,,
4'-Methylacetanilide,YICAMJWHIUMFDI-UHFFFAOYSA-N,"InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)",7684,Cc1ccc(cc1)N=C(C)O,,
"2,4-Dimethylphenol",KUFFULVDNCHOFZ-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",7771,Cc1ccc(c(C)c1)O,,
4-Bromophenol,GZFGOTFRPZRKDS-UHFFFAOYSA-N,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",7808,c1cc(ccc1Br)O,,
p-xylene,URLKBWYHVLBVBO-UHFFFAOYSA-N,"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",7809,Cc1ccc(C)cc1,,
p-Toluidine,RZXMPPFPUUCRFN-UHFFFAOYSA-N,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",7813,Cc1ccc(cc1)N,,
"1,2-Epoxy-4-vinylcyclohexane",SLJFKNONPLNAPF-UHFFFAOYSA-N,"InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2",7832,C=CC1CCC2C(C1)O2,"VCH-1,2-epoxide","VCH-7,8-epoxide"
VCH-diepoxide,OECTYKWYRCHAKR-UHFFFAOYSA-N,"InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2",7833,C1CC2C(CC1C1CO1)O2,,
1_2-dibromoethane,PAAZPARNPHGIKF-UHFFFAOYSA-N,InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,7839,C(CBr)Br,,
butadiene,KAKZBPTYRLMSJV-UHFFFAOYSA-N,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",7845,C=CC=C,,
acrylonitrile,NLHHRLWOUZZQLW-UHFFFAOYSA-N,"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",7855,C=CC#N,,
m-xylene,IVSZLXZYQVIEFR-UHFFFAOYSA-N,"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",7929,Cc1cccc(C)c1,,
furan,YLQBMQCUIZJEEH-UHFFFAOYSA-N,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,8029,c1ccoc1,,
hexane,VLKZOEOYAKHREP-UHFFFAOYSA-N,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",8058,CCCCCC,,
phenformin,ICFJFFQQTFMIBG-UHFFFAOYSA-N,"InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)",8249,c1ccc(cc1)CCNC(=N)NC(=N)N,,
Trichloroethanol,KPWDGTGXUYRARH-UHFFFAOYSA-N,"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",8259,C(C(Cl)(Cl)Cl)O,,
HEXACHLOROBENZENE,CKAPSXZOOQJIBF-UHFFFAOYSA-N,InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,8370,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,,
2'-Hydroxyacetophenone,JECYUBVRTQDVAT-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3",8375,CC(=O)c1ccccc1O,,
isoquinoline,AWJUIBRHMBBTKR-UHFFFAOYSA-N,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,8405,c1ccc2cnccc2c1,,
Ethyl-4-hydroxybenzoate,NUVBSKCKDOMJSU-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",8434,CCOC(=O)c1ccc(cc1)O,,
"N-(2,3-Dimethylphenyl)acetamide",SRSHEJADOPNDDF-UHFFFAOYSA-N,"InChI=1S/C10H13NO/c1-7-5-4-6-10(8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)",8656,Cc1cccc(c1C)N=C(C)O,,
2-Naphthol,JWAZRIHNYRIHIV-UHFFFAOYSA-N,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",8663,c1ccc2cc(ccc2c1)O,,
4-phenoxyaniline,WOYZXEVUWXQVNV-UHFFFAOYSA-N,"InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2",8764,c1ccc(cc1)Oc1ccc(cc1)N,,
Dipropylimine,WEHWNAOGRSTTBQ-UHFFFAOYSA-N,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",8902,CCCNCCC,,
pregnenolone,ORNBQBCIOKFOEO-QGVNFLHTSA-N,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",8955,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O,,
Dulcin,GGLIEWRLXDLBBF-UHFFFAOYSA-N,"InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)",9013,CCOc1ccc(cc1)NC(=N)O,,
4-Methoxyphenol,NWVVVBRKAWDGAB-UHFFFAOYSA-N,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",9015,COc1ccc(cc1)O,,
Cycloguanil,QMNFFXRFOJIOKZ-UHFFFAOYSA-N,"InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)",9049,CC1(C)NC(=N)NC(=N)N1c1ccc(cc1)Cl,,
"dibenzo[a,l]pyrene",JNTHRSHGARDABO-UHFFFAOYSA-N,InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,9119,c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34,,
"Dibenz[a,j]acridine",ANUCHZVCBDOPOX-UHFFFAOYSA-N,InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H,9177,c1ccc2c(c1)ccc1c2cc2c3ccccc3ccc2n1,,
"2,2-dichloro-1,1,1-trifluoroethane",OHMHBGPWCHTMQE-UHFFFAOYSA-N,"InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H",9385,C(C(F)(F)F)(Cl)Cl,,
Paraoxon,WYMSBXTXOHUIGT-UHFFFAOYSA-N,"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",9395,CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)=O,,
bis(4-fluorophenyl)methanone,LSQARZALBDFYQZ-UHFFFAOYSA-N,InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,9582,c1cc(ccc1C(=O)c1ccc(cc1)F)F,,
galantamine,ASUTZQLVASHGKV-JDFRZJQESA-N,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1",9651,CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OC)O,,
"2-chloro-1,1-difluoroethene",HTHNTJCVPNKCPZ-UHFFFAOYSA-N,InChI=1S/C2HClF2/c3-1-2(4)5/h1H,9664,C(=C(F)F)Cl,chlorodifluoroethene,
4-Fluorophenol,RHMPLDJJXGPMEX-UHFFFAOYSA-N,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",9732,c1cc(ccc1F)O,,
p-Hydroxyphenobarbital,IEPXMKJNWPXDBP-UHFFFAOYSA-N,"InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)",9785,CCC1(c2ccc(cc2)O)C(=NC(=O)N=C1O)O,,
Lithocholic Acid,SMEROWZSTRWXGI-ZQMJQECZNA-N,"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",9903,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O,,
N-Desmethylcyclobenzaprine,XECQQDXTQRYYBH-UHFFFAOYSA-N,"InChI=1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3",9918,CNCCC=C1c2ccccc2C=Cc2ccccc12,,
4-methyl-hydroquinone,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",9958,Cc1ccc(c(c1)O)O,,
dextropropoxyphene,XLMALTXPSGQGBX-GCJKJVERSA-N,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1",10100,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1,,
ketobemidone,ALFGKMXHOUSVAD-UHFFFAOYSA-N,"InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3",10101,CCC(=O)C1(CCN(C)CC1)c1cccc(c1)O,,
1_4_cineole,RFFOTVCVTJUTAD-AOOOYVTPSA-N,"InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3",10106,CC(C)C12CCC(C)(CC1)O2,,
Colchiceine,PRGILOMAMBLWNG-UHFFFAOYSA-N,"InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)",10156,CC(=NC1CCc2cc(c(c(c2c2ccc(c(=O)cc12)O)OC)OC)OC)O,,
Epitestosterone,MUMGGOZAMZWBJJ-KZYORJDKSA-N,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1",10204,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H]([C@@]3(C)CC[C@H]21)O,,
Bufotenine,VTTONGPRPXSUTJ-UHFFFAOYSA-N,"InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3",10257,CN(C)CCc1c[nH]c2ccc(cc12)O,,
carvacrol,RECUKUPTGUEGMW-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",10364,CC(C)c1ccc(C)c(c1)O,,
4-hydroxy- 4-Hydroxyphenylpropionic acid,NMHMNPHRMNGLLB-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",10394,c1cc(ccc1CCC(=O)O)O,,
"3,4-Dimethylphenol",QWBBPBRQALCEIZ-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",10687,Cc1cccc(c1C)O,,
7-methoxycoumarin,LIIALPBMIOVAHH-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",10748,COc1ccc2ccc(=O)oc2c1,,
clomethiazole,PCLITLDOTJTVDJ-UHFFFAOYSA-N,"InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3",10783,Cc1c(CCCl)scn1,,
3-Methoxy-4-hydroxyphenylethyleneglycol,FBWPWWWZWKPJFL-UHFFFAOYSA-N,"InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3",10805,COc1cc(ccc1O)C(CO)O,3-Methoxy-4-hydroxyphenylglycol,
Limonen-10-ol,NDTYTMIUWGWIMO-UHFFFAOYSA-N,"InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3",10819,C=C(C)C1CC=C(CC1)CO,Perillyl alcohol,
Metamphetamine,MYWUZJCMWCOHBA-VIFPVBQESA-N,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1",10836,C[C@@H](Cc1ccccc1)NC,,
4-Iodophenol,VSMDINRNYYEDRN-UHFFFAOYSA-N,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",10894,c1cc(ccc1I)O,,
1-iodobutane,KMGBZBJJOKUPIA-UHFFFAOYSA-N,"InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3",10962,CCCCI,,
tetradecanoic acid,TUNFSRHWOTWDNC-UHFFFAOYSA-N,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",11005,CCCCCCCCCCCCCC(=O)O,,
Paeonol,UILPJVPSNHJFIK-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3",11092,CC(=O)c1ccc(cc1O)OC,,
diepoxybutane (DEB),ZFIVKAOQEXOYFY-UHFFFAOYSA-N,"InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2",11254,C1C(C2CO2)O1,,
Monoacetyldapsone,WDOCBIHNYYQINH-UHFFFAOYSA-N,"InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)",11257,CC(=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N)O,,
12-Hydroxymethyl-7-methylbenz(a)anthracene,JNJPGADWNSQMQP-UHFFFAOYSA-N,"InChI=1S/C20H16O/c1-13-15-7-4-5-9-18(15)19(12-21)20-16(13)11-10-14-6-2-3-8-17(14)20/h2-11,21H,12H2,1H3",11284,Cc1c2ccccc2c(CO)c2c1ccc1ccccc21,,
7-Hydroxymethyl-12-methylbenz[a]anthracene,JCBBZYDVQJQMMB-UHFFFAOYSA-N,"InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3",11285,Cc1c2ccccc2c(CO)c2ccc3ccccc3c12,,
dihydrodiol,NXPPAOGUKPJVDI-UHFFFAOYSA-N,"InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H",11318,c1ccc2c(c1)ccc(c2O)O,,
"2,3-dichlorophenol",UMPSXRYVXUPCOS-UHFFFAOYSA-N,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H",11334,c1cc(c(c(c1)O)Cl)Cl,,
3-Hydroxyflavone,HVQAJTFOCKOKIN-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H",11349,c1ccc(cc1)c1c(c(=O)c2ccccc2o1)O,,
2-ethylaniline,MLPVBIWIRCKMJV-UHFFFAOYSA-N,"InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3",11357,CCc1ccccc1N,,
3OHQ,IQQDNMHUOLMLNJ-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",11376,c1ccc2c(c1)cc(cn2)O,,
O-Desmethylmethoxyphenamine,SAHBITMBCTXQOR-UHFFFAOYSA-N,"InChI=1S/C10H15NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,11-12H,7H2,1-2H3",11405,CC(Cc1ccccc1O)NC,,
3-Methylbenzylalcohol,JJCKHVUTVOPLBV-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",11476,Cc1cccc(c1)CO,,
Diphenylamine,DMBHHRLKUKUOEG-UHFFFAOYSA-N,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",11487,c1ccc(cc1)Nc1ccccc1,,
4-Methylbenzylalcohol,KMTDMTZBNYGUNX-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3",11505,Cc1ccc(cc1)CO,,
pentachlorobenzene,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11855,c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,,
n-nitroso-n-methylaniline (NMPhA),MAXCWSIJKVASQC-UHFFFAOYSA-N,"InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3",11957,CN(c1ccccc1)N=O,,
"n,n-diethylformamide",SUAKHGWARZSWIH-UHFFFAOYSA-N,"InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3",12051,CCN(CC)C=O,,
3-Iodobenzoic acid,KVBWBCRPWVKFQT-UHFFFAOYSA-N,"InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",12060,c1cc(cc(c1)I)C(=O)O,,
4-Iodobenzoic acid,GHICCUXQJBDNRN-UHFFFAOYSA-N,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",12085,c1cc(ccc1C(=O)O)I,,
3-ethylphenol,HMNKTRSOROOSPP-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",12101,CCc1cccc(c1)O,,
N-phenylpropionamide,ZTHRQJQJODGZHV-UHFFFAOYSA-N,"InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)",12107,CCC(=Nc1ccccc1)O,,
3-hydroxyphenylacetic acid,FVMDYYGIDFPZAX-UHFFFAOYSA-N,"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",12122,c1cc(cc(c1)O)CC(=O)O,,
NDPA,YLKFDHTUAUWZPQ-UHFFFAOYSA-N,"InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3",12130,CCCN(CCC)N=O,,
4-Ethoxyphenol,LKVFCSWBKOVHAH-UHFFFAOYSA-N,"InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3",12150,CCOc1ccc(cc1)O,,
Methyl Isocyanate,HAMGRBXTJNITHG-UHFFFAOYSA-N,InChI=1S/C2H3NO/c1-3-2-4/h1H3,12228,CN=C=O,,
Hexanol,QNVRIHYSUZMSGM-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3",12297,CCCCC(C)O,,
1-iodopentane,BLXSFCHWMBESKV-UHFFFAOYSA-N,"InChI=1S/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3",12335,CCCCCI,,
1-iodooctane,UWLHSHAHTBJTBA-UHFFFAOYSA-N,"InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3",12380,CCCCCCCCI,,
tert-butyl ethyl ether (ETBE),NUMQCACRALPSHD-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",12512,CCOC(C)(C)C,,
4-n-Propylphenol,KLSLBUSXWBJMEC-UHFFFAOYSA-N,"InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3",12580,CCCc1ccc(cc1)O,,
hexamethylphosphoramide,GNOIPBMMFNIUFM-UHFFFAOYSA-N,"InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",12679,CN(C)P(=O)(N(C)C)N(C)C,,
"Methyl N,N-diethyldithiocarbamate",JYRXPFCUABYLPD-UHFFFAOYSA-N,"InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3",12704,CCN(CC)C(=S)SC,,
2-nitropyrene,MAZCGYFIOOIVHE-UHFFFAOYSA-N,InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,13090,c1cc2ccc3cc(cc4ccc(c1)c2c34)N(=O)=O,,
Ametryn,RQVYBGPQFYCBGX-UHFFFAOYSA-N,"InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",13263,CCN=c1[nH]c(=NC(C)C)[nH]c(n1)SC,,
Sudan I,MRQIXHXHHPWVIL-ISLYRVAYSA-N,"InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+",13297,c1ccc(cc1)/N=N/c1c2ccccc2ccc1O,,
Terbutryn,IROINLKCQGIITA-UHFFFAOYSA-N,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",13450,CCN=c1nc([nH]c(n1)SC)NC(C)(C)C,,
Hexafluoroisopropanol,BYEAHWXPCBROCE-UHFFFAOYSA-N,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",13529,C(C(F)(F)F)(C(F)(F)F)O,,
n-nitrosodibutylamine,YGJHZCLPZAZIHH-UHFFFAOYSA-N,"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",13542,CCCCN(CCCC)N=O,,
butadiene_monoxide,GXBYFVGCMPJVJX-UHFFFAOYSA-N,"InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2",13586,C=CC1CO1,,
NPYR,WNYADZVDBIBLJJ-UHFFFAOYSA-N,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,13591,C1CCN(C1)N=O,,
"2,3,6-trichlorophenol",XGCHAIDDPMFRLJ-UHFFFAOYSA-N,"InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H",13618,c1cc(c(c(c1Cl)Cl)O)Cl,,
"2,3,5-trichlorophenol",WWGQHTJIFOQAOC-UHFFFAOYSA-N,"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H",13619,c1c(cc(c(c1Cl)Cl)O)Cl,,
3-Hydroxycoumarin,MJKVTPMWOKAVMS-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H",13650,c1ccc2c(c1)cc(c(=O)o2)O,,
Diazoxon,VBLJFQYCTRKKKF-UHFFFAOYSA-N,"InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",13754,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,,
N-Desethylsimazine,IVENSCMCQBJAKW-UHFFFAOYSA-N,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",13878,CCN=c1[nH]c(Cl)nc(=N)[nH]1,,
"2,5-dihydroxybiphenyl",XCZKKZXWDBOGPA-UHFFFAOYSA-N,"InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H",14116,c1ccc(cc1)c1cc(ccc1O)O,,
Omethoate,PZXOQEXFMJCDPG-UHFFFAOYSA-N,"InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)",14210,CN=C(CSP(=O)(OC)OC)O,,
N'-nitrosoanabasine,BXYPVKMROLGXJI-UHFFFAOYSA-N,"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",14335,C1CCN(C(C1)c1cccnc1)N=O,,
Dihydroferulic acid,BOLQJTPHPSDZHR-UHFFFAOYSA-N,"InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)",14340,COc1cc(ccc1O)CCC(=O)O,,
4-Hydroxybenzophenone,NPFYZDNDJHZQKY-UHFFFAOYSA-N,"InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H",14347,c1ccc(cc1)C(=O)c1ccc(cc1)O,,
1-Hydroxy-AFF,LAMHNIXDQRUHBE-UHFFFAOYSA-N,"InChI=1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)",14371,CC(=Nc1ccc2c(Cc3cccc(c23)O)c1)O,,
1-Amino-2-naphthol,FHMMQQXRSYSWCM-UHFFFAOYSA-N,"InChI=1S/C10H9NO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H,11H2",14535,c1ccc2c(c1)ccc(c2N)O,,
estradiol isomer,VOXZDWNPVJITMN-NZKIEYOBSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",14880,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O,,
norLAAM,VWCUGCYZZGRKEE-UHFFFAOYSA-N,"InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3",15129,CCC(C(CC(C)NC)(c1ccccc1)c1ccccc1)OC(=O)C,,
4-Cyclopentylphenol,SNBKPVVDUBFDEJ-UHFFFAOYSA-N,"InChI=1S/C11H14O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12H,1-4H2",15202,C1CCC(C1)c1ccc(cc1)O,,
1-aminopyrene,YZVWKHVRBDQPMQ-UHFFFAOYSA-N,"InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2",15352,c1cc2ccc3ccc(c4ccc(c1)c2c34)N,,
Quinoline 1-oxide,GIIWGCBLYNDKBO-UHFFFAOYSA-N,InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,15366,c1ccc2c(c1)cccn2=O,,
tert-butyl methyl ether,BZLVMXJERCGZMT-UHFFFAOYSA-N,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",15413,CC(C)(C)OC,,
Maloxon,WSORODGWGUUOBO-UHFFFAOYSA-N,"InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3",15415,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,,
4-n-Butylphenol,CYYZDBDROVLTJU-UHFFFAOYSA-N,"InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3",15420,CCCCc1ccc(cc1)O,,
4-Phenylazophenol,BEYOBVMPDRKTNR-BUHFOSPRSA-N,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+",15529,c1ccc(cc1)/N=N/c1ccc(cc1)O,,
6-methylchrysene,ASVDRLYVNFOSCI-UHFFFAOYSA-N,"InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3",15564,Cc1cc2c3ccccc3ccc2c2ccccc12,,
azacyclonol,ZMISODWVFHHWNR-UHFFFAOYSA-N,"InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2",15723,c1ccc(cc1)C(c1ccccc1)(C1CCNCC1)O,,
nordexfenfluramine,MLBHFBKZUPLWBD-UHFFFAOYSA-N,"InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3",15897,CC(Cc1cccc(c1)C(F)(F)F)N,,
delta-9-Tetrahydrocannabinol,CYQFCXCEBYINGO-IAGOWNOFSA-N,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1",16078,CCCCCc1cc(c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1)O,,
"N-(2,4-Dimethylphenyl)acetamide",PJEIIBXJUDOMAN-UHFFFAOYSA-N,"InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)",16303,Cc1ccc(c(C)c1)N=C(C)O,,
"N-(2,5-Dimethylphenyl)acetamide",CXLKSNKWHULUKA-UHFFFAOYSA-N,"InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)",16304,Cc1ccc(C)c(c1)N=C(C)O,,
"4,4'-Dichlorobiphenyl",YTBRNEUEFCNVHC-UHFFFAOYSA-N,InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,16308,c1cc(ccc1c1ccc(cc1)Cl)Cl,,
pimozide,YVUQSNJEYSNKRX-UHFFFAOYSA-N,"InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)",16362,c1ccc2c(c1)nc(n2C1CCN(CCCC(c2ccc(cc2)F)c2ccc(cc2)F)CC1)O,,
7-Hydroxychlorpromazine,HICFFJZGXWEIHN-UHFFFAOYSA-N,"InChI=1S/C17H19ClN2OS/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)22-16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3",16414,CN(C)CCCN1c2ccc(cc2Sc2ccc(cc12)Cl)O,,
diallyl disulfide,PFRGXCVKLLPLIP-UHFFFAOYSA-N,"InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2",16590,C=CCSSCC=C,,
(-)-Menthol,NOOLISFMXDJSKH-KXUCPTDWSA-N,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1",16666,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,menthol,
phenethyl isothiocyanate,IZJDOKYDEWTZSO-UHFFFAOYSA-N,"InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2",16741,c1ccc(cc1)CCN=C=S,,
Fluorescein,GNBHRKFJIUUOQI-UHFFFAOYSA-N,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H",16850,c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2cc(ccc12)O)O,,
Alpha-methyldopamine,KSRGADMGIRTXAF-UHFFFAOYSA-N,"InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3",17005,CC(Cc1ccc(c(c1)O)O)N,,
Disulfoton sulfoxide,UPUGLJYNCXXUQV-UHFFFAOYSA-N,"InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3",17242,CCOP(=S)(OCC)SCCS(=O)CC,,
Phorate sulfoxide,XRQHTUDGPWMPKX-UHFFFAOYSA-N,"InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3",17424,CCOP(=S)(OCC)SCS(=O)CC,,
6-chrysenamine,KIVUHCNVDWYUNP-UHFFFAOYSA-N,"InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2",17534,c1ccc2c(c1)ccc1c3ccccc3c(cc21)N,6-Aminochrysene,
4-Hydroxyphenytoin,XEEDURHPFVXALT-UHFFFAOYSA-N,"InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)",17732,c1ccc(cc1)C1(c2ccc(cc2)O)C(=NC(=N1)O)O,4'-HPPH,
Pentaerythritol Dibromide,CHUGKEQJSLOLHL-UHFFFAOYSA-N,"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",18692,C(C(CBr)(CO)CO)Br,,
N-Acetylbenzidine,DZQXBXZZSKPMDV-UHFFFAOYSA-N,"InChI=1S/C14H14N2O/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,15H2,1H3,(H,16,17)",18787,CC(=Nc1ccc(cc1)c1ccc(cc1)N)O,,
Nordextropropoxyphene,IKACRWYHQXOSGM-UHFFFAOYSA-N,"InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3",18804,CCC(=O)OC(Cc1ccccc1)(C(C)CNC)c1ccccc1,,
9-Amino-6-chloro-2-methoxyacridine,IHHSSHCBRVYGJX-UHFFFAOYSA-N,"InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)",19080,COc1ccc2c(c1)c(=N)c1ccc(cc1[nH]2)Cl,,
"p-Menthane-3,-8-diol",LMXFTMYMHGYJEI-IWSPIJDZSA-N,"InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1",19100,C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)O,,
N-demethyldiuron,IDQHRQQSSQDLTR-UHFFFAOYSA-N,"InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)",19113,CN=C(Nc1ccc(c(c1)Cl)Cl)O,,
5-methylchrysene,GOHBXWHNJHENRX-UHFFFAOYSA-N,"InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3",19427,Cc1cc2ccccc2c2ccc3ccccc3c12,,
3-Phenoxybenozoic acid,NXTDJHZGHOFSQG-UHFFFAOYSA-N,"InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)",19539,c1ccc(cc1)Oc1cccc(c1)C(=O)O,,
4-Chlorophenylbiguanide,HTYFFCPFVMJTKM-UHFFFAOYSA-N,"InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",19933,c1cc(ccc1Cl)NC(=N)NC(=N)N,,
1-iodoheptane,LMHCYRULPLGEEZ-UHFFFAOYSA-N,"InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3",20274,CCCCCCCI,,
Cyanoethylene oxide,RSHIVZARDAPEDE-UHFFFAOYSA-N,"InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2",20662,C(#N)C1CO1,,
1-Nahthalenethanol,PBLNHHSDYFYZNC-UHFFFAOYSA-N,"InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2",20908,c1ccc2c(c1)cccc2CO,,
"2,4-dinitrobenzylalcohol",ZKKOBDGQUYKWFN-UHFFFAOYSA-N,"InChI=1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-3,10H,4H2",20974,c1cc(cc(c1CO)N(=O)=O)N(=O)=O,,
dexpropranolol (propranolol),AQHHHDLHHXJYJD-CQSZACIVSA-N,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1",21138,CC(C)NC[C@H](COc1cccc2ccccc12)O,,
hydroxy-methaqualone,HIYZKXXSRNPSQJ-UHFFFAOYSA-N,"InChI=1S/C16H14N2O2/c1-10-9-12(19)7-8-15(10)18-11(2)17-14-6-4-3-5-13(14)16(18)20/h3-9,19H,1-2H3",21143,Cc1cc(ccc1n1c(C)nc2ccccc2c1=O)O,,
flucloxacillin,UIOFUWFRIANQPC-JKIFEVAISA-N,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",21319,Cc1c(c(c2c(cccc2F)Cl)no1)C(=N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)O,,
carbaryl methylol,OBFZZQGUNWTREB-UHFFFAOYSA-N,"InChI=1S/C12H11NO3/c14-8-13-12(15)16-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,14H,8H2,(H,13,15)",21341,c1ccc2c(c1)cccc2OC(=NCO)O,,
5-hydroxycarbaryl,AXMHCYHGQSQUDN-UHFFFAOYSA-N,"InChI=1S/C12H11NO3/c1-13-12(15)16-11-7-6-10(14)8-4-2-3-5-9(8)11/h2-7,14H,1H3,(H,13,15)",21342,CN=C(O)Oc1ccc(c2ccccc12)O,,
2-aminobenzylalcohol,VYFOAVADNIHPTR-UHFFFAOYSA-N,"InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2",21439,c1ccc(c(c1)CO)N,,
1-nitropyrene,ALRLPDGCPYIVHP-UHFFFAOYSA-N,InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,21694,c1cc2ccc3ccc(c4ccc(c1)c2c34)N(=O)=O,,
Chlorpyrifos-oxon,OTMOUPHCTWPNSL-UHFFFAOYSA-N,"InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",21804,CCOP(=O)(OCC)Oc1c(cc(c(Cl)n1)Cl)Cl,,
4-hydroxycarbaryl,MDIMSJGGKSUKJZ-UHFFFAOYSA-N,"InChI=1S/C12H11NO3/c1-13-12(15)16-11-7-3-4-8-9(11)5-2-6-10(8)14/h2-7,14H,1H3,(H,13,15)",21956,CN=C(O)Oc1cccc2c1cccc2O,,
terbuthylazine,FZXISNSWEXTPMF-UHFFFAOYSA-N,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",22206,CCN=c1nc(Cl)nc([nH]1)NC(C)(C)C,,
alphacetylmethadol,XBMIVRRWGCYBTQ-XMSQKQJNSA-N,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1",22308,CC[C@H](C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1)OC(=O)C,,
"1-[Amino-(3,4-dichloroanilino)methylidene]-2-propan-2-ylguanidine",ISZNZKHCRKXXAU-UHFFFAOYSA-N,"InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)",22323,CC(C)NC(=N)NC(=N)Nc1ccc(c(c1)Cl)Cl,,
o-Methoxyphenyl sulfate,AQTYXAPIHMXAAV-UHFFFAOYSA-N,"InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)",22473,COc1ccccc1OS(=O)(=O)O,,
4-aminoveratrole,LGDHZCLREKIGKJ-UHFFFAOYSA-N,"InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3",22770,COc1ccc(cc1OC)N,,
"3,5,6-Trichloro-2-pyridinol",WCYYAQFQZQEUEN-UHFFFAOYSA-N,"InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)",23017,c1c(c(Cl)nc(c1Cl)O)Cl,,
Fenthion oxon,ZNRZGJAHNMGWQN-UHFFFAOYSA-N,"InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3",23046,Cc1cc(ccc1SC)OP(=O)(OC)OC,,
6-nitrochrysene,UAWLTQJFZUYROA-UHFFFAOYSA-N,InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,24121,c1ccc2c(c1)ccc1c3ccccc3c(cc21)N(=O)=O,,
Monoethylglycinexylidide,WRMRXPASUROZGT-UHFFFAOYSA-N,"InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)",24415,CCNCC(=Nc1c(C)cccc1C)O,,
2-Chlorooxirane,WBNCHVFLFSFIGK-UHFFFAOYSA-N,"InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2",24472,C1C(Cl)O1,,
Thioridazine 5-sulfoxide,XLDFFVBQCMLXIE-UHFFFAOYSA-N,"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",24494,CN1CCCCC1CCN1c2ccccc2S(=O)c2ccc(cc12)SC,,
L-Rhamnose,SHZGCJCMOBCMKK-JFNONXLTSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1",25310,C[C@H]1[C@@H]([C@H]([C@H](C(O)O1)O)O)O,,
ethylmethylnitrosamine,RTDCJKARQCRONF-UHFFFAOYSA-N,"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",25418,CCN(C)N=O,,
MNAN,KSFCDINBDBFFSI-UHFFFAOYSA-N,"InChI=1S/C6H14N2O/c1-3-4-5-6-8(2)7-9/h3-6H2,1-2H3",25805,CCCCCN(C)N=O,,
"7,8-Dihydrobenzo[a]pyrene-7,8-diol",YDXRLMMGARHIIC-UHFFFAOYSA-N,"InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H",25892,c1cc2ccc3cc4c(C=CC(C4O)O)c4ccc(c1)c2c34,,
Misonidazole,OBBCSXFCDPPXOL-UHFFFAOYSA-N,"InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3",26105,COCC(Cn1ccnc1N(=O)=O)O,,
(3-Phenoxyphenyl)methanol,KGANAERDZBAECK-UHFFFAOYSA-N,"InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2",26295,c1ccc(cc1)Oc1cccc(c1)CO,,
selegiline,MEZLKOACVSPNER-GFCCVEGCSA-N,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",26757,C#CCN(C)[C@H](C)Cc1ccccc1,,
Vinyl carbamate,LVLANIHJQRZTPY-UHFFFAOYSA-N,"InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)",27492,C=COC(=N)O,,
Np-nitrosonornicotine,XKABJYQDMJTNGQ-UHFFFAOYSA-N,"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2",27919,c1cc(cnc1)C1CCCN1N=O,,
e-hydroxy-carbofuran,RHSUJRQZTQNSLL-UHFFFAOYSA-N,"InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)",27975,CC1(C)C(c2cccc(c2O1)OC(=NC)O)O,,
Ornidazole,IPWKIXLWTCNBKN-UHFFFAOYSA-N,"InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3",28061,Cc1ncc(n1CC(CCl)O)N(=O)=O,,
2-Acetylaminofluorene-N-sulfate,VAQHXJKAFOKQTD-UHFFFAOYSA-N,"InChI=1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)",28091,CC(=O)N(c1ccc2c(Cc3ccccc23)c1)OS(=O)(=O)O,,
N-Desmethyl promazine,WOCOVPRTRIBGFZ-UHFFFAOYSA-N,"InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3",28315,CNCCCN1c2ccccc2Sc2ccccc12,,
4-Propoxyphenol,KIIIPQXXLVCCQP-UHFFFAOYSA-N,"InChI=1S/C9H12O2/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3",29352,CCCOc1ccc(cc1)O,,
N-Hydroxy-phenacetin,GPMYDZBSYQUDJZ-UHFFFAOYSA-N,"InChI=1S/C10H13NO3/c1-3-14-10-6-4-9(5-7-10)11(13)8(2)12/h4-7,13H,3H2,1-2H3",29539,CCOc1ccc(cc1)N(C(=O)C)O,,
6-hydroxymethylbenzo[a]pyrene,FJQLVOHCPDYIFE-UHFFFAOYSA-N,"InChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2",30544,c1ccc2c(c1)c1ccc3cccc4ccc(c2CO)c1c34,,
bromocriptine,OZVBMTJYIDMWIL-AYFBDAFISA-N,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1",31101,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@](C(C)C)(N=C([C@@H]1C=C3c4cccc5c4c(C[C@H]3N(C)C1)c(Br)[nH]5)O)O2)O,,
4-Ethylphenol,HXDOZKJGKXYMEW-UHFFFAOYSA-N,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",31242,CCc1ccc(cc1)O,,
n-methylformamide,ATHHXGZTWNVVOU-UHFFFAOYSA-N,"InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)",31254,CN=CO,,
hydralazine N-acetyl,YQUVBMKWVZWZED-UHFFFAOYSA-N,"InChI=1S/C10H10N4O/c1-7(15)12-14-10-9-5-3-2-4-8(9)6-11-13-10/h2-6H,1H3,(H,12,15)(H,13,14)",31507,CC(=NNc1c2ccccc2cnn1)O,,
silybin ,SEBFKMXJBCUCAI-ATASIELBNA-N,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1",31553,COc1cc(ccc1O)[C@@H]1[C@@H](CO)Oc2ccc(cc2O1)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O,,
Butachlor,HKPHPIREJKHECO-UHFFFAOYSA-N,"InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3",31677,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,,
normeperidine,QKHMFBKXTNQCTM-UHFFFAOYSA-N,"InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3",32414,CCOC(=O)C1(CCNCC1)c1ccccc1,,
Amphetamine,KWTSXDURSIMDCE-SVGMAFHSNA-N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1",32893,C[C@H](Cc1ccccc1)N,,
"1-chloro-2,3-dinitrobenzene",KYDXWCHDUCDNGR-UHFFFAOYSA-N,InChI=1S/C6H3ClN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1-3H,33096,c1cc(c(c(c1)N(=O)=O)N(=O)=O)Cl,,
timolol,BLJRIMJGRPQVNF-JTQLQIEISA-N,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1",33624,CC(C)(C)NC[C@@H](COc1c(nsn1)N1CCOCC1)O,,
1-iodopropane,PVWOIHVRPOBWPI-UHFFFAOYSA-N,"InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3",33643,CCCI,,
tramadol,TVYLLZQTGLZFBW-ZBFHGGJFSA-N,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",33741,CN(C)C[C@H]1CCCC[C@@]1(c1cccc(c1)OC)O,,
monodeethylmetoclopramide,RTQMQUZXBADBGJ-UHFFFAOYSA-N,"InChI=1S/C12H18ClN3O2/c1-3-15-4-5-16-12(17)8-6-9(13)10(14)7-11(8)18-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)",33761,CCNCCN=C(c1cc(c(cc1OC)N)Cl)O,,
7-ethoxycoumarin,LIFAQMGORKPVDH-UHFFFAOYSA-N,"InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3",35703,CCOc1ccc2ccc(=O)oc2c1,,
"N,N-Didesmethyldiphenhydramine",NFJFUDGBWGXTHS-UHFFFAOYSA-N,"InChI=1S/C15H17NO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2",36060,c1ccc(cc1)C(c1ccccc1)OCCN,,
2-Ethylacetanilide,ZXOVAGUQXNXKHF-UHFFFAOYSA-N,"InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",36332,CCc1ccccc1N=C(C)O,,
Methamphetamine,MYWUZJCMWCOHBA-SECBINFHSA-N,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1",36604,C[C@H](Cc1ccccc1)NC,,
2_2_4_4_5_5-hexachlorobiphenyl,MVWHGTYKUMDIHL-UHFFFAOYSA-N,InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,37034,c1c(c2cc(c(cc2Cl)Cl)Cl)c(cc(c1Cl)Cl)Cl,,
"Benzo[a]pyrene-7,8-epoxide",OLLMQFHYRYHKTD-UHFFFAOYSA-N,"InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H",37455,c1cc2ccc3cc4c(C=CC5C4O5)c4ccc(c1)c2c34,"B[a]P 7,8-epoxide",
9-Hydroxybenzo[a]pyrene,GOEJUYABKOTLJA-UHFFFAOYSA-N,"InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H",37456,c1cc2ccc3cc4C=CC5C(c4c4ccc(c1)c2c34)O5,,
adinazolam,GJSLOMWRLALDCT-UHFFFAOYSA-N,"InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3",37632,CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(ccc3n12)Cl,,
"Benzo[a]pyrene-4,5-epoxide",XGZQLNASOQVQTD-UHFFFAOYSA-N,"InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H",37786,c1ccc2c(c1)cc1c3c2ccc2cccc(c32)C2C1O2,,
"2,2',4,5,5'-pentachlorobiphenyl",LAHWLEDBADHJGA-UHFFFAOYSA-N,InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H,37807,c1cc(c(cc1Cl)c1cc(c(cc1Cl)Cl)Cl)Cl,,
CPHP,LZAYOZUFUAMFLD-UHFFFAOYSA-N,"InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2",38282,c1cc(ccc1C1(CCNCC1)O)Cl,,
ticrynafen,AGHANLSBXUWXTB-UHFFFAOYSA-N,"InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)",38409,c1cc(C(=O)c2ccc(c(c2Cl)Cl)OCC(=O)O)sc1,,
"1,8-dinitropyrene",BLYXNIHKOMELAP-UHFFFAOYSA-N,InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H,39185,c1cc2ccc(c3ccc4c(ccc1c4c23)N(=O)=O)N(=O)=O,,
diltiazem,HSUGRBWQSSZJOP-RTWAWAEBSA-N,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",39186,CC(=O)O[C@@H]1[C@H](c2ccc(cc2)OC)Sc2ccccc2N(CCN(C)C)C1=O,,
1-methyl-4-phenylpyridin-1-ium,FMGYKKMPNATWHP-UHFFFAOYSA-N,"InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1",39484,C[n+]1ccc(cc1)c1ccccc1,,
Lonidamine,WDRYRZXSPDWGEB-UHFFFAOYSA-N,"InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)",39562,c1ccc2c(c1)c(C(=O)O)nn2Cc1ccc(cc1Cl)Cl,,
N-Acetyl-p-benzoquinone,URNSECGXFRDEDC-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3",39763,CC(=O)N=C1C=CC(=O)C=C1,,
(S)-(+)-ibuprofen,HEFNNWSXXWATRW-JTQLQIEISA-N,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1",39912,CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O,,
Deltamethrin,OWZREIFADZCYQD-NSHGMRRFSA-N,"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1",40585,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1,,
etoperidone,IZBNNCFOBMGTQX-UHFFFAOYSA-N,"InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3",40589,CCc1nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c(=O)n1CC,,
N-Desmethyldiphenhydramine,AGSLYHYWLYGAOU-UHFFFAOYSA-N,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",40791,CNCCOC(c1ccccc1)c1ccccc1,,
desogestrel,RPLCPCMSCLEKRS-BPIQYHPVSA-N,"InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1",40973,CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O,,
Benzo(a)pyrene diol epoxide,DQEPMTIXHXSFOR-UHFFFAOYSA-N,"InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H",41322,c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1C(C(C4O)O)O1,,
Carbosulfan,JLQUFIHWVLZVTJ-UHFFFAOYSA-N,"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3",41384,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,,
torasemide,NGBFQHCMQULJNZ-UHFFFAOYSA-N,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)",41781,CC(C)N=C(NS(=O)(=O)c1c[nH]ccc1=Nc1cccc(C)c1)O,,
"benzo[a]pyrene-7,8-diol",FWKXMJCJEOUXDE-UHFFFAOYSA-N,"InChI=1S/C20H12O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,21-22H",42267,c1cc2ccc3cc4c(ccc(c4O)O)c4ccc(c1)c2c34,"benzo(a)pyrene-7,8-diol",
Metalaxyl,ZQEIXNIJLIKNTD-UHFFFAOYSA-N,"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3",42586,Cc1cccc(C)c1N(C(C)C(=O)OC)C(=O)COC,,
Paroxetine,AHOUBRCZNHFOSL-YOEHRIQHSA-N,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",43815,c1cc(ccc1[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2)F,,
trans-Permethrin,RLLPVAHGXHCWKJ-MJGOQNOKSA-N,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1",43859,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(c1)Oc1ccccc1,,
brofaromine,WZXHSWVDAYOFPE-UHFFFAOYSA-N,"InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3",44571,COc1cc2cc(C3CCNCC3)oc2c(c1)Br,,
NNK,FLAQQSHRLBFIEZ-UHFFFAOYSA-N,"InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",47289,CN(CCCC(=O)c1cccnc1)N=O,,
"BENZ(a)ANTHRACEN-2-OL, 7,12-DIMETHYL-",SOUMNXRWBUATRC-UHFFFAOYSA-N,"InChI=1S/C20H16O/c1-12-16-5-3-4-6-17(16)13(2)20-18(12)10-8-14-7-9-15(21)11-19(14)20/h3-11,21H,1-2H3",47885,Cc1c2ccccc2c(C)c2c1ccc1ccc(cc21)O,,
Encainide,PJWPNDMDCLXCOM-UHFFFAOYNA-N,"InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)",48041,CN1CCCCC1CCc1ccccc1NC(=O)c1ccc(cc1)OC,,
"5-Methyl-1,2-dihydrochrysene-1,2-diol",ZUQHOPBWKPIZSS-UHFFFAOYSA-N,"InChI=1S/C19H16O2/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3",49838,Cc1cc2ccccc2c2ccc3c(C=CC(C3O)O)c12,,
Glu-P-1,AYLURHVFAYRSHT-UHFFFAOYSA-N,"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",49971,Cc1cccn2c1nc1ccc(=N)[nH]c21,,
6-Sulfooxymethylbenzo(a)pyrene,WPJPSIKNQCJUCP-UHFFFAOYSA-N,"InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)",50026,c1ccc2c(c1)c1ccc3cccc4ccc(c2COS(=O)(=O)O)c1c34,,
Indoxyl,PCKPVGOLPKLUHR-UHFFFAOYSA-N,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H",50591,c1ccc2c(c1)c(c[nH]2)O,,
alfentanil,IDBPHNDTYPBSNI-UHFFFAOYSA-N,"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3",51263,CCC(=O)N(c1ccccc1)C1(CCN(CC1)CCn1c(=O)n(CC)nn1)COC,,
"BENZ(a)ANTHRACENE-3,4-DIOL, 7,12-DIMETHYL-",UOGIXWFTUIUULQ-UHFFFAOYSA-N,"InChI=1S/C20H16O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,21-22H,1-2H3",51458,Cc1c2ccccc2c(C)c2c1ccc1c2ccc(c1O)O,,
BENZ(c)ACRIDINE-7-METHANOL,HEDQVRLHVBZVLF-UHFFFAOYSA-N,"InChI=1S/C18H13NO/c20-11-16-14-7-3-4-8-17(14)19-18-13-6-2-1-5-12(13)9-10-15(16)18/h1-10,20H,11H2",51818,c1ccc2c(c1)ccc1c(CO)c3ccccc3nc21,,
lovastatin,PCZOHLXUXFIOCF-BXMDZJJMSA-N,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",53232,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12,,
(R)-colchicine,IAKHMKGGTNLKSZ-MRXNPFEDSA-N,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1",53278,CC(=N[C@@H]1CCc2cc(c(c(c2c2ccc(c(=O)cc12)OC)OC)OC)OC)O,,
"2-Amino-3-methylimidazo(4,5-F)quinoline",ARZWATDYIYAUTA-UHFFFAOYSA-N,"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",53462,Cn1c2ccc3c(cccn3)c2[nH]c1=N,,
simvastatin,RYMZZMVNJRMUDD-HGQWONQESA-N,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",54454,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12,,
O-demethylencainide,QMHJFCPHRGVEAF-UHFFFAOYSA-N,"InChI=1S/C21H26N2O2/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(25)17-10-13-19(24)14-11-17/h2-3,6,8,10-11,13-14,18,24H,4-5,7,9,12,15H2,1H3,(H,22,25)",54736,CN1CCCCC1CCc1ccccc1NC(=O)c1ccc(cc1)O,,
gepirone,QOIGKGMMAGJZNZ-UHFFFAOYSA-N,"InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3",55191,CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1,,
mifepristone,VKHAHZOOUSRJNA-GCNJZUOMSA-N,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1",55245,CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C)O,,
tauromustine,RCLLNBVPCJDIPX-UHFFFAOYSA-N,"InChI=1S/C7H15ClN4O4S/c1-11(2)17(15,16)6-4-9-7(13)12(10-14)5-3-8/h3-6H2,1-2H3,(H,9,13)",55456,CN(C)S(=O)(=O)CCN=C(N(CCCl)N=O)O,,
N-demethylencainide,QLMVRMLCNYDKJN-UHFFFAOYSA-N,"InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)",55647,COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1,,
Oxodipine,MSOAVHHAZCMHDI-UHFFFAOYSA-N,"InChI=1S/C19H21NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8,16,20H,5,9H2,1-4H3",56108,CCOC(=O)C1=C(C)NC(=C(C1c1cccc2c1OCO2)C(=O)OC)C,,
finasteride,DBEPLOCGEIEOCV-WSBQPABSSA-N,"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1",57363,CC(C)(C)N=C([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@](C)(C=CC(=N4)O)[C@H]3CC[C@]12C)O,,
"Sulfapyridine, N-acetyl",CYLYVXPHAQLXFG-UHFFFAOYSA-N,"InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)",58638,CC(=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)O,,
sertindole,GZKLJWGUPQBVJQ-UHFFFAOYSA-N,"InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)",60149,c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCN=C1O,,
PMEA,SUPKOOSCJHTBAH-UHFFFAOYSA-N,"InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)",60172,C(COCP(=O)(O)O)n1cnc2c(N)ncnc12,,
Zileuton,MWLSOWXNZPKENC-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)",60490,CC(c1cc2ccccc2s1)N(C(=N)O)O,,
Losigamone,ICDNYWJQGWNLFP-UHFFFAOYSA-N,"InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3",60572,COC1=CC(=O)OC1C(c1ccccc1Cl)O,,
aripiprazole,CEUORZQYGODEFX-UHFFFAOYSA-N,"InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)",60795,C(CCOc1ccc2CCC(=Nc2c1)O)CN1CCN(CC1)c1cccc(c1Cl)Cl,,
atorvastatin,XUKUURHRXDUEBC-KAYWLYCHSA-N,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",60823,CC(C)c1c(c(c2ccccc2)c(c2ccc(cc2)F)n1CC[C@H](C[C@H](CC(=O)O)O)O)C(=Nc1ccccc1)O,,
Duloxetine,ZEUITGRIYCTCEM-KRWDZBQOSA-N,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1",60835,CNCC[C@@H](c1cccs1)Oc1cccc2ccccc12,,
irinotecan,UWKQSNNFCGGAFS-XIFFEERXSA-N,"InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1",60838,CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@@]2(CC)O)c1=O)OC(=O)N1CCC(CC1)N1CCCCC1,,
valsartan,ACWBQPMHZXGDFX-QFIPXVFZSA-N,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",60846,CCCCC(=O)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)[C@@H](C(C)C)C(=O)O,,
ziprasidone,MVWVFYHBGMAFLY-UHFFFAOYSA-N,"InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)",60854,c1ccc2c(c1)c(ns2)N1CCN(CCc2cc3CC(=Nc3cc2Cl)O)CC1,,
zolmitriptan,ULSDMUVEXKOYBU-ZDUSSCGKSA-N,"InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1",60857,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=N3)O)cc12,,
Tasosartan,ADXGNEYLLLSOAR-UHFFFAOYSA-N,"InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)",60919,Cc1c2CCC(=O)N(Cc3ccc(cc3)c3ccccc3c3n[nH]nn3)c2nc(C)n1,,
Trifluoroacetyl chloride,PNQBEPDZQUOCNY-UHFFFAOYSA-N,"InChI=1S/C2ClF3O/c3-1(7)2(4,5)6",61106,C(=O)(C(F)(F)F)Cl,,
tert-amyl methyl ether,HVZJRWJGKQPSFL-UHFFFAOYSA-N,"InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3",61247,CCC(C)(C)OC,,
4-nitropyrene,UISKIUIWPSPSAV-UHFFFAOYSA-N,InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,62134,c1cc2ccc3cccc4c(cc(c1)c2c34)N(=O)=O,,
meiqx,DVCCCQNKIYNAKB-UHFFFAOYSA-N,"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",62275,Cc1cnc2ccc3c(c2n1)[nH]c(=N)n3C,,
S-Bioallethrin,ZCVAOQKBXKSDMS-PVAVHDDUSA-N,"InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1",62829,C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C,,
"Chlorpromazine, N-desmethyl",YHFXGBOUSIKGMZ-UHFFFAOYSA-N,"InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3",62875,CNCCCN1c2ccccc2Sc2ccc(cc12)Cl,,
Lorazepam glucuronide,IWOJSSFCRQKNKN-IFBJMGMISA-N,"InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1",62966,c1ccc(c(c1)C1=NC(C(=Nc2ccc(cc12)Cl)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
Dehydrofelodipine,REQRUBNOOIAHMG-UHFFFAOYSA-N,"InChI=1S/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3",62970,CCOC(=O)c1c(C)nc(C)c(c1c1cccc(c1Cl)Cl)C(=O)OC,,
Promethazine sulfoxide,OWTCLFIFAFHQIX-UHFFFAOYSA-N,"InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",63032,CC(CN1c2ccccc2S(=O)c2ccccc12)N(C)C,,
hydroxy-methaqualone,VHBSPUXYKQNPJR-UHFFFAOYSA-N,"InChI=1S/C16H14N2O2/c1-11-17-14-8-4-3-7-13(14)16(20)18(11)15-9-5-2-6-12(15)10-19/h2-9,19H,10H2,1H3",63122,Cc1nc2ccccc2c(=O)n1c1ccccc1CO,,
efavirenz,XPOQHMRABVBWPR-ZDUSSCGKSA-N,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",64139,C1CC1C#C[C@]1(c2cc(ccc2N=C(O)O1)Cl)C(F)(F)F,,
Nelfinavir,QAGYKUNXZHXKMR-HKWSIXNMSA-N,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1",64143,Cc1c(cccc1O)C(=N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O)O)O,,
DADSO,JDLKFOPOAOFWQN-UHFFFAOYSA-N,"InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2",65036,C=CCSS(=O)CC=C,,
(-)-Epigallocatechin gallate,WMBWREPUVVBILR-WIYYLYMNSA-N,"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1",65064,c1c(cc(c(c1O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O,,
Acetylsulfamethoxazole,GXPIUNZCALHVBA-UHFFFAOYSA-N,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",65280,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)N=C(C)O,,
N-Hydroxydapsone,IYDSJDWESCGRKW-UHFFFAOYSA-N,"InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2",65387,c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)NO,,
"mesalazine, N-acetyl",GEFDRROBUCULOD-UHFFFAOYSA-N,"InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)",65512,CC(=Nc1ccc(c(c1)C(=O)O)O)O,,
6alpha-Hydroxytestosterone ,XSEGWEUVSZRCBC-ZVBLRVHNSA-N,"InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1",65543,C[C@@]12CCC(=O)C=C2[C@@H](C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]12)O)O,,
16-Hydroxytestosterone ,YMCWOAZGWMZGQT-FPNLOETNSA-N,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1",65545,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]([C@@H]2O)O,,
Trifluoroacetyl chloride,JVTSHOJDBRTPHD-UHFFFAOYSA-N,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",65564,C(=O)C(F)(F)F,,
rutaecarpine,ACVGWSKVRYFWRP-UHFFFAOYSA-N,"InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2",65752,c1ccc2c(c1)c1CCn3c(c1[nH]2)nc1ccccc1c3=O,,
dexverapamil,SGTNSNPWRIOYBX-HHHXNRCGSA-N,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1",65808,CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC,,
reboxetine,CBQGYUDMJHNJBX-OALUTQOASA-N,"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1",65856,CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,,
Quinotolast,ZUPLNRDTYQWUHP-UHFFFAOYSA-N,"InChI=1S/C17H12N6O3/c24-15(18-17-19-21-22-20-17)12-10-14(26-11-6-2-1-3-7-11)13-8-4-5-9-23(13)16(12)25/h1-10H,(H2,18,19,20,21,22,24)",65871,c1ccc(cc1)Oc1cc(C(=Nc2n[nH]nn2)O)c(=O)n2ccccc12,,
ecabapide,JTAGHJPZEDNHHA-UHFFFAOYSA-N,"InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24)",65885,CN=C(c1cccc(c1)NCC(=NCCc1ccc(c(c1)OC)OC)O)O,,
dexloxiglumide,QNQZBKQEIFTHFZ-GOSISDBHSA-N,"InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1",65937,CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)N=C(c1ccc(c(c1)Cl)Cl)O,,
repaglinide,FAEKWTJYAYMJKF-QHCPKHFHSA-N,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1",65981,CCOc1cc(ccc1C(=O)O)CC(=N[C@@H](CC(C)C)c1ccccc1N1CCCCC1)O,,
dexfenfluramine,DBGIVFWFUFKIQN-VIFPVBQESA-N,"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1",66265,CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F,,
Pentamethylphosphoramide,JSJBYUNWLNWERF-UHFFFAOYSA-N,"InChI=1S/C5H16N3OP/c1-6-10(9,7(2)3)8(4)5/h1-5H3,(H,6,9)",66283,CNP(=O)(N(C)C)N(C)C,,
2-O-methoxyestradiol,CQOQDQWUFQDJMK-SSTWWWIQSA-N,"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",66414,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O)[C@@H]1CC[C@@H]2O,2-Methoxy-estradiol-17beta,
N(4)-Acetylsulfamerazine,PHFJZKMLXDFUNB-UHFFFAOYSA-N,"InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)",67181,Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)N=C(C)O,,
p-Trifluoromethyl phenol,BAYGVMXZJBFEMB-UHFFFAOYSA-N,"InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H",67874,c1cc(ccc1C(F)(F)F)O,p-Trifluoromethylphenol,
tangeretin,ULSUXBXHSYSGDT-UHFFFAOYSA-N,"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",68077,COc1ccc(cc1)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)OC,,
"2,4,6-Trihydroxybenzaldehyde",BTQAJGSMXCDDAJ-UHFFFAOYSA-N,"InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H",68099,c1c(cc(c(C=O)c1O)O)O,,
5-Hydroxyflavone,IYBLVRRCNVHZQJ-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H",68112,c1ccc(cc1)c1cc(=O)c2c(cccc2o1)O,,
7-Methylxanthine,PFWLFWPASULGAN-UHFFFAOYSA-N,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",68374,Cn1cnc2c1c(nc(n2)O)O,,
2'-methoxyacetophenone,DWPLEOPKBWNPQV-UHFFFAOYSA-N,"InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3",68481,CC(=O)c1ccccc1OC,,
4'-Fluorobutyrophenone,QHDXPJMOWRLLRV-UHFFFAOYSA-N,"InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3",68498,CCCC(=O)c1ccc(cc1)F,,
sertraline,VGKDLMBJGBXTGI-SJCJKPOMSA-N,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",68617,CN[C@H]1CC[C@@H](c2ccc(c(c2)Cl)Cl)c2ccccc12,,
N-Hydroxy-2-naphthalenamine,JGXYZXHJZJYHPW-UHFFFAOYSA-N,"InChI=1S/C10H9NO/c12-11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-12H",69176,c1ccc2cc(ccc2c1)NO,,
Resorufin,HSSLDCABUXLXKM-UHFFFAOYSA-N,"InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H",69462,c1cc2c(cc1O)oc1cc(=O)ccc1n2,,
9-anthraldehyde,YMNKUHIVVMFOFO-UHFFFAOYSA-N,InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,69504,c1ccc2c(c1)cc1ccccc1c2C=O,,
3-Indole carboxylic acid,KMAKOBLIOCQGJP-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",69867,c1ccc2c(c1)c(c[nH]2)C(=O)O,,
1-Benzhydrylpiperazine,NWVNXDKZIQLBNM-UHFFFAOYSA-N,"InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2",70048,c1ccc(cc1)C(c1ccccc1)N1CCNCC1,,
Norantipyrine,KZQYIMCESJLPQH-UHFFFAOYSA-N,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",70335,Cc1cc(=O)n(c2ccccc2)[nH]1,,
"1,3-Dimethyluric acid",OTSBKHHWSQYEHK-UHFFFAOYSA-N,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)",70346,Cn1c2c(c(=O)n(C)c1=O)nc([nH]2)O,,
3-Methylxanthine,GMSNIKWWOQHZGF-UHFFFAOYSA-N,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",70639,Cn1c2c(c(nc1=O)O)nc[nH]2,,
Sulfinpyrazone sulfone,DQUYGWDNTAETLI-UHFFFAOYSA-N,"InChI=1S/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",70676,c1ccc(cc1)N1C(=O)C(CCS(=O)(=O)c2ccccc2)C(=O)N1c1ccccc1,,
Hydroxychavicol,FHEHIXJLCWUPCZ-UHFFFAOYSA-N,"InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2",70775,C=CCc1ccc(c(c1)O)O,,
4p-Hydroxy-triamterene,QNJVMSASTUDLGC-UHFFFAOYSA-N,"InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)",71046,c1cc(ccc1c1c(=N)nc2c(c(N)[nH]c(=N)[nH]2)n1)O,,
4-Hydroxyminaprine,ADRHYFBXMFKHDO-UHFFFAOYSA-N,"InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,22H,6-11H2,1H3,(H,18,20)",71258,Cc1cc(c2ccc(cc2)O)n[nH]c1=NCCN1CCOCC1,,
iloperidone,XMXHEBAFVSFQEX-UHFFFAOYSA-N,"InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3",71360,CC(=O)c1ccc(c(c1)OC)OCCCN1CCC(CC1)c1c2ccc(cc2on1)F,,
isoniazid N-acetyl,CVBGNAKQQUWBQV-UHFFFAOYSA-N,"InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)",71602,CC(=NNC(=O)c1ccncc1)O,,
voriconazole,BCEHBSKCWLPMDN-MGPLVRAMSA-N,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",71616,C[C@@H](c1c(cncn1)F)[C@](Cn1cncn1)(c1ccc(cc1F)F)O,,
Bufuralol,SSEBTPPFLLCUMN-UHFFFAOYSA-N,"InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3",71733,CCc1cccc2cc(C(CNC(C)(C)C)O)oc12,,
"8-aminoisoindolo (1,2-b)quinazolin-12(10H)-one",SRIOCKJKFXAKHK-UHFFFAOYSA-N,"InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2",71750,c1ccc2c(c1)C1=Nc3ccc(cc3CN1C2=O)N,,
aceclofenac,MNIPYSSQXLZQLJ-UHFFFAOYSA-N,"InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)",71771,c1ccc(c(c1)CC(=O)OCC(=O)O)Nc1c(cccc1Cl)Cl,,
(s)-flurbiprofen,SYTBZMRGLBWNTM-JTQLQIEISA-N,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1",72099,C[C@@H](c1ccc(c2ccccc2)c(c1)F)C(=O)O,,
Epicatechin,PFTAWBLQPZVEMU-UKRRQHHQSA-N,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",72276,c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O,,
(-)-Epigallocatechin,XMOCLSLCDHWDHP-IUODEOHRSA-N,"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1",72277,c1c(cc(c(c1O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O,,
6-Hydroxyflavone,GPZYYYGYCRFPBU-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H",72279,c1ccc(cc1)c1cc(=O)c2cc(ccc2o1)O,,
Hesperetin,AIONOLUJZLIMTK-AWEZNQCLSA-N,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",72281,COc1ccc(cc1O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O,,
Magnolol,VVOAZFWZEDHOOU-UHFFFAOYSA-N,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",72300,C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O,,
2-propylquinoline,IZXJPGLOYYDHRM-UHFFFAOYSA-N,"InChI=1S/C12H13N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h3-4,6-9H,2,5H2,1H3",74166,CCCc1ccc2ccccc2n1,,
5-Hydroxy-resacetophenone,WCJLAYDOJJYRHF-UHFFFAOYSA-N,"InChI=1S/C8H8O4/c1-4(9)5-2-7(11)8(12)3-6(5)10/h2-3,10-12H,1H3",74559,CC(=O)c1cc(c(cc1O)O)O,,
4-amino-3-methylbenzoic acid,NHFKECPTBZZFBC-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)",75598,Cc1cc(ccc1N)C(=O)O,,
Bis-hydroxy-methoxychlor,IUGDILGOLSSKNE-UHFFFAOYSA-N,"InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H",76302,c1cc(ccc1C(c1ccc(cc1)O)C(Cl)(Cl)Cl)O,,
"4-hydroxy-2,6-dimethylaniline",GCWYXRHXGLFVFE-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3",76543,Cc1cc(cc(C)c1N)O,"4-Hydroxy-2,6-dimethylaniline",
7-methylbenz(c)acridine,LZUFUDJVBHLHFC-UHFFFAOYSA-N,"InChI=1S/C18H13N/c1-12-14-7-4-5-9-17(14)19-18-15(12)11-10-13-6-2-3-8-16(13)18/h2-11H,1H3",76861,Cc1c2ccccc2nc2c1ccc1ccccc21,,
sulfinpyrazone_sulfide,PLGXGMUJUXKCDD-UHFFFAOYSA-N,"InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",77327,c1ccc(cc1)N1C(=O)C(CCSc2ccccc2)C(=O)N1c1ccccc1,,
rosiglitazone,YASAKCUCGLMORW-UHFFFAOYNA-N,"InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)",77999,CN(CCOc1ccc(cc1)CC1C(=NC(=O)S1)O)c1ccccn1,,
12-Hydroxylauric acid,ZDHCZVWCTKTBRY-UHFFFAOYSA-N,"InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)",79034,C(CCCCCC(=O)O)CCCCCO,,
4-nitrophenethyl bromide,NTURQZFFJDCTMZ-UHFFFAOYSA-N,"InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2",79266,c1cc(ccc1CCBr)N(=O)=O,,
"1,3,7-Trimethyluric acid",BYXCFUMGEBZDDI-UHFFFAOYSA-N,"InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)",79437,Cn1c2c(nc1O)n(C)c(=O)n(C)c2=O,,
N-(4-Methoxyphenyl)formamide,SXEVZVMJNXOXIJ-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-6H,1H3,(H,9,10)",79616,COc1ccc(cc1)N=CO,,
"2-(3,4-dimethoxyphenyl)acetaldehyde",RIVVYJWUHXMGSK-UHFFFAOYSA-N,"InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3",79781,COc1ccc(CC=O)cc1OC,,
1-Methylxanthine,MVOYJPOZRLFTCP-UHFFFAOYSA-N,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",80220,Cn1c(=O)c2c([nH]cn2)nc1O,,
N-(4-Phenoxyphenyl)acetamide,JIHOMPVYRSEHKW-UHFFFAOYSA-N,"InChI=1S/C14H13NO2/c1-11(16)15-12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)",80579,CC(=Nc1ccc(cc1)Oc1ccccc1)O,,
"4-aminobiphenyl, N-oxide",MYVLYOJYVMLSFA-UHFFFAOYSA-N,"InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H",81261,c1ccc(cc1)c1ccc(cc1)NO,,
2-(4-aminobenzamido)pyridine,GBYNWLIJDNPFRH-UHFFFAOYSA-N,"InChI=1S/C12H11N3O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,13H2,(H,14,15,16)",81976,c1ccnc(c1)NC(=O)c1ccc(cc1)N,,
Bexarotene,NAVMQTYZDKMPEU-UHFFFAOYSA-N,"InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)",82146,Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C,,
4-(diethylamino)but-2-yn-1-ol,ACGZBRWTWOZSFU-UHFFFAOYSA-N,"InChI=1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3",82735,CCN(CC)CC#CCO,,
"3,7-Dimethyluric acid",HMLZLHKHNBLLJD-UHFFFAOYSA-N,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",83126,Cn1c2c(nc1O)n(C)c(=O)nc2O,,
cevimeline,WUTYZMFRCNBCHQ-PSASIEDQSA-N,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1",83898,C[C@@H]1O[C@]2(CN3CCC2CC3)CS1,,
Acetaminophen sulfate,IGTYILLPRJOVFY-UHFFFAOYSA-N,"InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)",83939,CC(=Nc1ccc(cc1)OS(=O)(=O)O)O,,
Albendazole oxide,VXTGHWHFYNYFFV-UHFFFAOYSA-N,"InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",83969,CCCS(=O)c1ccc2c(c1)[nH]c(n2)N=C(O)OC,,
Glycinexylidide,IXYVBZOSGGJWCW-UHFFFAOYSA-N,"InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)",87833,Cc1cccc(C)c1N=C(CN)O,,
"1,3- dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one (DHPBI)",BYNBAMHAURJNTR-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)",88638,c1ccc2c(c1)nc(n2C1CCNCC1)O,,
2-(1-piperazinyl)pyrimidine,MRBFGEHILMYPTF-UHFFFAOYSA-N,"InChI=1S/C8H12N4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2",88747,c1cnc(nc1)N1CCNCC1,1-(2-pyrimidinyl)-piperazine,1-PP
nicotine,SNICXCGAKADSCV-JTQLQIEISA-N,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",89594,CN1CCC[C@H]1c1cccnc1,,
N-desmethylclobazam,RRTVVRIFVKKTJK-UHFFFAOYSA-N,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)",89657,c1ccc(cc1)N1c2cc(ccc2N=C(CC1=O)O)Cl,,
p-Chlorobenzene sulfonylurea,AZEPYUPSYWCRBG-UHFFFAOYSA-N,"InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)",89785,c1cc(ccc1Cl)S(=O)(=O)NC(=N)O,,
2-acetylbenzothiophene,SGSGCQGCVKWRNM-UHFFFAOYSA-N,"InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3",89805,CC(=O)c1cc2ccccc2s1,,
6-gingerol,LPRPIMHDDACJHT-UHFFFAOYSA-N,"InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3",90942,CCCCCC(CC(=O)CCc1ccc(c(c1)O)OC)O,,
(+)-isothujone,USMNOWBWPHYOEA-XKSSXDPKSA-N,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1",91456,CC(C)[C@]12C[C@@H]2[C@H](C)C(=O)C1,,
Nornicotine,MYKUKUCHPMASKF-VIFPVBQESA-N,"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1",91462,c1cc(cnc1)[C@@H]1CCCN1,,
Nirvanol,UDTWZFJEMMUFLC-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)",91480,CCC1(c2ccccc2)C(=NC(=N1)O)O,,
Maackiain,HUKSJTUUSUGIDC-ZBEGNZNMSA-N,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1",91510,c1cc2c(cc1O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4,,
4-Methylumbelliferone O-glucuronide,ARQXEQLMMNGFDU-JHZZJYKESA-N,"InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1",91553,Cc1cc(=O)oc2cc(ccc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
4-Hydroxypropranolol,CWEPACWBWIOYID-UHFFFAOYSA-N,"InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3",91565,CC(C)NCC(COc1ccc(c2ccccc12)O)O,,
3'-HPPH,FSPRLRPJSPWQNC-UHFFFAOYSA-N,"InChI=1S/C15H12N2O3/c18-12-8-4-7-11(9-12)15(10-5-2-1-3-6-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)",91597,c1ccc(cc1)C1(c2cccc(c2)O)C(=NC(=N1)O)O,,
"1,7-Dimethyluric acid",NOFNCLGCUJJPKU-UHFFFAOYSA-N,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",91611,Cn1c2c(nc1O)nc(n(C)c2=O)O,,
2-Hydroxy-flutamide,YPQLFJODEKMJEF-UHFFFAOYSA-N,"InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)",91649,CC(C)(C(=Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)O)O,,
(-)-thalidomide,UEJJHQNACJXSKW-VIFPVBQESA-N,"InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1",92142,c1ccc2c(c1)C(=O)N([C@H]1CCC(=NC1=O)O)C2=O,,
Norcotinine,FXFANIORDKRCCA-QMMMGPOBSA-N,"InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)/t8-/m0/s1",92223,c1cc(cnc1)[C@@H]1CCC(=N1)O,,
levobupivacaine,LEBVLXFERQHONN-INIZCTEOSA-N,"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1",92253,CCCCN1CCCC[C@H]1C(=Nc1c(C)cccc1C)O,,
Flurbiprofen,SYTBZMRGLBWNTM-SNVBAGLBSA-N,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1",92337,C[C@H](c1ccc(c2ccccc2)c(c1)F)C(=O)O,,
1-(4-hydroxyphenyl)piperazine,GPEOAEVZTOQXLG-UHFFFAOYSA-N,"InChI=1S/C10H14N2O/c13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11,13H,5-8H2",92467,c1cc(ccc1N1CCNCC1)O,,
11-Hydroxyprogesterone,BFZHCUBIASXHPK-AYHYENMDSA-N,"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18?,19+,20-,21+/m0/s1",92750,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(C[C@]12C)O,,
hyocholic acid,DKPMWHFRUGMUKF-KWXDGCAGSA-N,"InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1",92805,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@H]([C@H]3O)O)O,,
Digoxigenin Bisdigitoxoside,NTSBMKIZRSBFTA-AIDOXSFESA-N,"InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1",92999,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)O)O,,
N-ethyl-m-toluamide,FPINATACRXASTP-UHFFFAOYSA-N,"InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12)",93103,CCN=C(c1cccc(C)c1)O,,
D-617,WLOBUUJURNEQCL-UHFFFAOYSA-N,"InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3",93168,CC(C)C(CCCNC)(C#N)c1ccc(c(c1)OC)OC,,
2-oxoquazepam,YFSXBSRGIRSXAD-UHFFFAOYSA-N,"InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2",93250,c1ccc(c(c1)C1=NCC(=O)N(CC(F)(F)F)c2ccc(cc12)Cl)F,,
Pyributicarb,VTRWMTJQBQJKQH-UHFFFAOYSA-N,"InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3",93486,CC(C)(C)c1cccc(c1)OC(=S)N(C)c1cccc(n1)OC,,
4-(4-Bromophenyl)piperidin-4-ol,QNLXJYQUWCNYBH-UHFFFAOYSA-N,"InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2",93911,c1cc(ccc1C1(CCNCC1)O)Br,,
4-nitro-3-(trifluoromethyl)aniline,UTKUVRNVYFTEHF-UHFFFAOYSA-N,"InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2",94955,c1cc(c(cc1N)C(F)(F)F)N(=O)=O,,
p Hydroxy-MPTP,GIGCUVKCMPXMAZ-UHFFFAOYSA-N,"InChI=1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3",95056,CN1CC=C(CC1)c1ccc(cc1)O,,
O-isopropyl acetaminophen,QCSNJTIWCIMFFY-UHFFFAOYSA-N,"InChI=1S/C11H15NO2/c1-8(2)14-11-6-4-10(5-7-11)12-9(3)13/h4-8H,1-3H3,(H,12,13)",95213,CC(C)Oc1ccc(cc1)N=C(C)O,,
Thymoquinol,OQIOHYHRGZNZCW-UHFFFAOYSA-N,"InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3",95779,CC(C)c1cc(c(C)cc1O)O,,
"p-Cymene-2,3-diol",LYUBXLHGANLIMX-UHFFFAOYSA-N,"InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3",95873,CC(C)c1ccc(C)c(c1O)O,,
"2-Chloro-N-(2,6-diethylphenyl)acetamide",LBJVHMAYBNQJBK-UHFFFAOYSA-N,"InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)",96338,CCc1cccc(CC)c1N=C(CCl)O,,
3-Hydroxy-4p-methoxyflavone,IIBBFGMVMNZMGA-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3",97141,COc1ccc(cc1)c1c(c(=O)c2ccccc2o1)O,,
"2,8-Dihydroxyquinoline",ZXZKYYHTWHJHFT-UHFFFAOYSA-N,"InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)",97250,c1cc2ccc(nc2c(c1)O)O,,
"S-(2,4-dinitrophenyl)glutathione",FXEUKVKGTKDDIQ-UWVGGRQHSA-N,"InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1",97535,c1cc(c(cc1N(=O)=O)N(=O)=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
4-nitrobenzyl-glutathione,OAWORKDPTSAMBZ-STQMWFEESA-N,"InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1",97538,c1cc(ccc1CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O,,
"7-hydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene",VKUQFYXBPGXTKI-UHFFFAOYSA-N,"InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2",97714,c1cc2ccc3cc4c(CCCC4O)c4ccc(c1)c2c34,,
chlorofluoroacetic acid,JBIKZDFUXGHTHD-UHFFFAOYSA-N,"InChI=1S/C2H2ClFO2/c3-1(4)2(5)6/h1H,(H,5,6)",98260,C(C(=O)O)(Cl)F,,
propyl-glutathione,IJQSYVSEZCHJFD-IUCAKERBSA-N,"InChI=1S/C13H23N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-/m0/s1",98438,CCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
PCHP,SLUMSLWGPLFKGY-UHFFFAOYSA-N,"InChI=1S/C17H25NO/c19-16-9-13-18(14-10-16)17(11-5-2-6-12-17)15-7-3-1-4-8-15/h1,3-4,7-8,16,19H,2,5-6,9-14H2",98840,c1ccc(cc1)C1(CCCCC1)N1CCC(CC1)O,,
4-Hydroxy-antipyrine,SKVPTPMWXJSBTF-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3",98889,Cc1c(c(=O)n(c2ccccc2)n1C)O,,
p-Fluorobenzoylpropionic acid and 4-(4-chlorophenyl)-4-hydroxypiperidine,WUYWHIAAQYQKPP-UHFFFAOYSA-N,"InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)",101359,c1cc(ccc1C(=O)CCC(=O)O)F,,
2-(4-Hydroxyphenyl)propanoic acid,ZHMMPVANGNPCBW-UHFFFAOYSA-N,"InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)",102526,CC(c1ccc(cc1)O)C(=O)O,4-hydroxyphenyl-2-propenoic acid,
3-(2-Aminopropyl)phenol,WTDGMHYYGNJEKQ-UHFFFAOYSA-N,"InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3",102551,CC(Cc1cccc(c1)O)N,,
1-Phenyl-2-benzylaminopropane,JLCDKDGHTWGGQM-UHFFFAOYSA-N,"InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3",102554,CC(Cc1ccccc1)NCc1ccccc1,,
2-(3-(Trifluoromethyl)phenyl)ethanamine,BPVYCXMGJPKOTQ-UHFFFAOYSA-N,"InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2",104223,c1cc(CCN)cc(c1)C(F)(F)F,,
5-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one,DOAYWDKFDPSTSV-UHFFFAOYSA-N,"InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)",104607,c1cc2c(cc1Cl)nc(n2C1CCNCC1)O,,
N-Desethylamiodarone,VXOKDLACQICQFA-UHFFFAOYSA-N,"InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3",104774,CCCCc1c(c2ccccc2o1)C(=O)c1cc(c(c(c1)I)OCCNCC)I,,
4-(methylnitrosamino)-1-(3- pyridyl)-1-butanol,OGRXKBUCZFFSTL-UHFFFAOYSA-N,"InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",104856,CN(CCCC(c1cccnc1)O)N=O,,
bosentan,GJPICJJJRGTNOD-UHFFFAOYSA-N,"InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)",104865,CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1c(c(nc(c2ncccn2)n1)OCCO)Oc1ccccc1OC,,
4-ene-valproate,UMYDNZXEHYSVFY-UHFFFAOYSA-N,"InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)",104896,C=CCC(CCC)C(=O)O,,
tirilazad,RBKASMJPSJDQKY-RBFSKHHSSA-N,"InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1",104903,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1,,
3-Hydroxy-1-nitropyrene,BOQCPFGCIYLAGN-UHFFFAOYSA-N,"InChI=1S/C16H9NO3/c18-14-8-13(17(19)20)11-6-4-9-2-1-3-10-5-7-12(14)16(11)15(9)10/h1-8,18H",104936,c1cc2ccc3c(cc(c4ccc(c1)c2c34)O)N(=O)=O,,
N2-Hydroxy-PhIP,DCVWQAGUQFBCTF-UHFFFAOYSA-N,"InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)",104954,Cn1c2cc(cnc2nc1NO)c1ccccc1,"N-hydroxy-2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine",
Norverapamil,UPKQNCPKPOLASS-UHFFFAOYSA-N,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3",104972,CC(C)C(CCCNCCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC,,
1-hydroxymethylpyrene,NGDMLQSGYUCLDC-UHFFFAOYSA-N,"InChI=1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2",104977,c1cc2ccc3ccc(CO)c4ccc(c1)c2c34,,
6-Hydroxy-1-nitropyrene,MAVZUIFIVMZYMX-UHFFFAOYSA-N,"InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H",104988,c1cc2c(ccc3ccc4c(ccc1c4c23)O)N(=O)=O,,
"N-hydroxy-2-amino-6-methyldipyrido[1,2-a:3p,2p-d]-imidazole",XGRLYZZMBWLSNE-UHFFFAOYSA-N,"InChI=1S/C11H10N4O/c1-7-3-2-6-15-10(7)12-8-4-5-9(14-16)13-11(8)15/h2-6,16H,1H3,(H,13,14)",104998,Cc1cccn2c1nc1ccc(nc21)NO,,
8-Hydroxy-1-nitropyrene,RHXGKMNLLUKFLG-UHFFFAOYSA-N,"InChI=1S/C16H9NO3/c18-14-8-4-10-2-1-9-3-7-13(17(19)20)11-5-6-12(14)16(10)15(9)11/h1-8,18H",105022,c1cc2ccc(c3ccc4c(ccc1c4c23)N(=O)=O)O,,
"N-Hydroxy-2-amino-3-methylimidazo[4,5-f]quinoline (N-Hydroxy-IQ)",QYFQSQCBYZOECM-UHFFFAOYSA-N,"InChI=1S/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14)",105079,Cn1c2ccc3c(cccn3)c2nc1NO,,
2-bromoacetaldehyde ,NMPVEAUIHMEAQP-UHFFFAOYSA-N,"InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2",105131,C(C=O)Br,,
ethylglutathione,HMFDVPSBWOHOAP-YUMQZZPRSA-N,"InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1",107650,CCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
4-Hydroxydebrisoquine,AKFURXZANOMQBD-UHFFFAOYSA-N,"InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)",107669,c1ccc2c(c1)CN(CC2O)C(=N)N,,
pentoxyresorufin,ZPSOKQFFOYYPKC-UHFFFAOYSA-N,"InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3",107683,CCCCCOc1ccc2c(c1)oc1cc(=O)ccc1n2,,
"trans-4,5- Dihydrodiol- 1-nitropyrene",HSGLBAJOUBFGPZ-UHFFFAOYSA-N,"InChI=1S/C16H9NO3/c18-17(19)12-7-6-11-14-9(12)5-4-8-2-1-3-10(13(8)14)15-16(11)20-15/h1-7,15-16H",107705,c1cc2ccc3c(ccc4c3c2c(c1)C1C4O1)N(=O)=O,,
2-aminopyrene,MFUFBSLEAGDECJ-UHFFFAOYSA-N,"InChI=1S/C16H11N/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,17H2",107762,c1cc2ccc3cc(cc4ccc(c1)c2c34)N,,
Perindopril,IPVQLZZIHOAWMC-QXKUPLGCSA-N,"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1",107807,CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O,,
N-Desisopropyldisopyramide,UWNSWIXIVDMCHZ-UHFFFAOYSA-N,"InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)",107858,CC(C)NCCC(c1ccccc1)(c1ccccn1)C(=N)O,mono-N-desalkyldisopyramide,
N-Demethyldiltiazem,YOMLDISQSWWYOT-UXHICEINSA-N,"InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20+/m1/s1",107891,CC(=O)O[C@@H]1[C@H](c2ccc(cc2)OC)Sc2ccccc2N(CCNC)C1=O,,
1'-Hydroxymidazolam,QHSMEGADRFZVNE-UHFFFAOYSA-N,"InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2",107917,c1ccc(c(c1)C1=NCc2cnc(CO)n2c2ccc(cc12)Cl)F,,
S-Mephenytoin,GMHKMTDVRCWUDX-LBPRGKRZSA-N,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m0/s1",107921,CC[C@]1(c2ccccc2)C(=O)N(C)C(=N1)O,,
5-Hydroxypropafenone,LUTWDNUXHDYZRA-UHFFFAOYSA-N,"InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3",107927,CCCNCC(COc1ccc(cc1C(=O)CCc1ccccc1)O)O,,
Vinyl carbamate epoxide,PSNIYGKWARCUAN-UHFFFAOYSA-N,"InChI=1S/C3H5NO3/c4-3(5)7-2-1-6-2/h2H,1H2,(H2,4,5)",108032,C1C(O1)OC(=N)O,,
2-Hydroxyimipramine ,ROTCPJFWLNDKHU-UHFFFAOYSA-N,"InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3",108051,CN(C)CCCN1c2ccccc2CCc2cc(ccc12)O,,
"naphthalene-1,2 Expodation",XQIJIALOJPIKGX-UHFFFAOYSA-N,"InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H",108063,c1ccc2c(c1)C=CC1C2O1,,
N-Nitrosomethylamine,CIJBKNZDKBKMFU-UHFFFAOYSA-N,"InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4)",108081,CN=NO,,
1-amino-8-nitropyrene,WGVCNGPAJHVJKK-UHFFFAOYSA-N,"InChI=1S/C16H10N2O2/c17-13-7-3-9-1-2-10-4-8-14(18(19)20)12-6-5-11(13)15(9)16(10)12/h1-8H,17H2",108113,c1cc2ccc(c3ccc4c(ccc1c4c23)N)N(=O)=O,,
Losartan carboxylic acid,ZEUXAIYYDDCIRX-UHFFFAOYSA-N,"InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)",108185,CCCCc1nc(c(C(=O)O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl,E-3174,
bifendate,JMZOMFYRADAWOG-UHFFFAOYSA-N,"InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3",108213,COc1cc(c(c2c(cc(c3c2OCO3)OC)C(=O)OC)c2c1OCO2)C(=O)OC,,
Hydroxy-iteraconazole,ISJVOEOJQLKSJU-UHFFFAOYSA-N,"InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3",108222,CC(C(C)O)n1c(=O)n(cn1)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(Cn2cncn2)(c2ccc(cc2Cl)Cl)O1,,
5-hydroxythiabendazole ,VNENJHUOPQAPAT-UHFFFAOYSA-N,"InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)",108227,c1cc2c(cc1O)[nH]c(c1cscn1)n2,,
3p-Hydroxy-diclofenac,HYPJZSYXUWYJDG-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)",112230,c1ccc(c(c1)CC(=O)O)Nc1c(ccc(c1Cl)O)Cl,,
"7-Oxabicyclo[2.2.1]heptan-2-ol, 1-methyl-4-(1-methylethyl)-",IFQZADDJTDGGCP-UHFFFAOYSA-N,"InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3",113623,CC(C)C12CCC(C)(C(C1)O)O2,,
Epoxy-4-vinylcyclohexene,OLKHRYQRCJLWLL-UHFFFAOYSA-N,"InChI=1S/C8H12O/c1-2-4-7(5-3-1)8-6-9-8/h1-2,7-8H,3-6H2",114431,C1=CCC(CC1)C1CO1,"VCH-1,2-epoxide","VCH-7,8-epoxide"
Dihyroxy-1H-indole,SGNZYJXNUURYCH-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H",114683,c1c[nH]c2cc(c(cc12)O)O,,
10-hydroxycarbazepine,BMPDWHIDQYTSHX-UHFFFAOYSA-N,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",114709,c1ccc2c(c1)CC(c1ccccc1N2C(=N)O)O,,
Sulfamethoxazole N4-hydroxylamine,MJAMPGKHIZXVFJ-UHFFFAOYSA-N,"InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)",114821,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)NO,,
1-Naphthyl glucuronide,KEQWBZWOGRCILF-JHZZJYKESA-N,"InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1",114851,c1ccc2c(c1)cccc2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
R-Ibuprofen,HEFNNWSXXWATRW-SNVBAGLBSA-N,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1",114864,CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O,(R)-(-)-Ibuprofen,
monochlorobimane,SUIPVTCEECPFIB-UHFFFAOYSA-N,"InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3",114886,Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O,,
Norbuprenorphine,YOYLLRBMGQRFTN-IOMBULRVSA-N,"InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1",114976,CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN[C@@H]2Cc2ccc(c(c42)O1)O)OC)O,,
N-hydroxy-1-aminopyrene,LQWUGNODGKKHOP-UHFFFAOYSA-N,"InChI=1S/C16H11NO/c18-17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-18H",114981,c1cc2ccc3ccc(c4ccc(c1)c2c34)NO,,
7-Benzyloxyresorufin,XNZRYTITWLGTJS-UHFFFAOYSA-N,"InChI=1S/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2",114982,c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1n2,,
N-Hydroxy-MeIQX,FVNCCTJGBOTWTM-UHFFFAOYSA-N,"InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15)",115104,Cc1cnc2ccc3c(c2n1)nc(NO)n3C,"N-hydroxy-2-amino-3,8-dimethylimidazo[4,5-f]quinoxaline",
Desmethylmianserin,ZBILSSSEXRZGKS-UHFFFAOYSA-N,"InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2",115194,c1ccc2c(c1)Cc1ccccc1N1CCNCC21,,
N-Hydroxychrysene,DDEXKYQWZJEPRX-UHFFFAOYSA-N,"InChI=1S/C18H13NO/c20-19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19-20H",115225,c1ccc2c(c1)ccc1c3ccccc3c(cc21)NO,,
Paliperidone,PMXMIIMHBWHSKN-UHFFFAOYSA-N,"InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3",115237,Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CCCC(c2n1)O,,
N-Hydroxy-N-phenylacetamide,GMJUGPZVHVVVCG-UHFFFAOYSA-N,"InChI=1S/C8H9NO2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,11H,1H3",115251,CC(=O)N(c1ccccc1)O,,
methylglutathione,QTQDDTSVRVWHMO-BQBZGAKWSA-N,"InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1",115260,CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"N-(2,6-Dimethylphenyl)piperidine-2-carboxamide",SILRCGDPZGQJOQ-UHFFFAOYSA-N,"InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)",115282,Cc1cccc(C)c1N=C(C1CCCCN1)O,,
Perospirone,FBVFZWUMDDXLLG-HDICACEKSA-N,"InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+",115368,C1CC[C@@H]2[C@H](C1)C(=O)N(CCCCN1CCN(CC1)c1c3ccccc3sn1)C2=O,,
4'-hydroxydiclofenac,KGVXVPRLBMWZLG-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)",116545,c1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1Cl)O)Cl,4'-Hydroxy-diclofenac,4p-Hydroxy-diclofenac
4-hydroxycyclopenta[def]chrysene,GESJVEUWYDSOMJ-UHFFFAOYSA-N,"InChI=1S/C19H12O/c20-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(19)18(14)17(11)15/h1-10,19-20H",119026,c1ccc2c(c1)cc1c3c2ccc2cccc(c32)C1O,,
N-demethyladinazolam,XPMACCNVZKHGPT-UHFFFAOYSA-N,"InChI=1S/C18H16ClN5/c1-20-10-16-22-23-17-11-21-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,20H,10-11H2,1H3",119094,CNCc1nnc2CN=C(c3ccccc3)c3cc(ccc3n12)Cl,,
N-Nitroso-N-methyl-N-hydroxymethylamine,CDKXZKUBCGJTDG-UHFFFAOYSA-N,"InChI=1S/C2H6N2O2/c1-4(2-5)3-6/h5H,2H2,1H3",119111,CN(CO)N=O,,
1-(1-pyrenyl)ethanol,LFCWFVPSUMBNQM-UHFFFAOYSA-N,"InChI=1S/C18H14O/c1-11(19)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11,19H,1H3",119118,CC(c1ccc2ccc3cccc4ccc1c2c34)O,,
"8-Hydroxy-2,3,7-TriCDD",PMDIZNYHSROIKW-UHFFFAOYSA-N,"InChI=1S/C12H5Cl3O3/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4,16H",119141,c1c(c(cc2c1Oc1cc(c(cc1O2)O)Cl)Cl)Cl,,
Testosterone sulfate,WAQBISPOEAOCOG-DYKIIFRCSA-N,"InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1",119207,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)OS(=O)(=O)O,,
7-Methoxyresorufin,KNYYMGDYROYBRE-UHFFFAOYSA-N,"InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3",119220,COc1ccc2c(c1)oc1cc(=O)ccc1n2,,
desmethylmaprotiline,IFHUOEQJTQWFGJ-UHFFFAOYSA-N,"InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2",119409,c1ccc2c(c1)C1CCC2(CCCN)c2ccccc12,,
4-aminopyrene,AYBSKADMMKVOIV-UHFFFAOYSA-N,"InChI=1S/C16H11N/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,17H2",119443,c1cc2ccc3cccc4c(cc(c1)c2c34)N,,
s-methyl diethylthiocarbamate,AQTFQQHFHGBCPG-UHFFFAOYSA-N,"InChI=1S/C6H13NOS/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3",119467,CCN(CC)C(=O)SC,,
5-Hydroxyomeprazole,CMZHQFXXAAIBKE-UHFFFAOYSA-N,"InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)",119560,Cc1c(CS(=O)c2nc3ccc(cc3[nH]2)OC)ncc(CO)c1OC,,
deramciclane,QOBGWWQAMAPULA-RLLQIKCJSA-N,"InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1",119590,CC1(C)[C@@H]2CC[C@@]1(C)[C@](C2)(c1ccccc1)OCCN(C)C,,
valdecoxib,LNPDTQAFDNKSHK-UHFFFAOYSA-N,"InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)",119607,Cc1c(c2ccc(cc2)S(=O)(=O)N)c(c2ccccc2)no1,,
2-hydroxy-desipramine ,NVJBOLMRGMDGLD-UHFFFAOYSA-N,"InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3",121249,CNCCCN1c2ccccc2CCc2cc(ccc12)O,,
"1-[3,5-bis(trifluoromethyl)phenyl]ethanone",MCYCSIKSZLARBD-UHFFFAOYSA-N,"InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3",121616,CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F,,
retigabine,PCOBBVZJEWWZFR-UHFFFAOYSA-N,"InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)",121892,CCOC(=Nc1ccc(cc1N)NCc1ccc(cc1)F)O,,
dopamine 3-O-sulfate,NZKRYJGNYPYXJZ-UHFFFAOYSA-N,"InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)",122136,c1cc(c(cc1CCN)OS(=O)(=O)O)O,,
"3-[2-(4-Hydroxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one",QOAXSEARPHDXFC-UHFFFAOYSA-N,"InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)",122345,CC1CC(=NN=C1c1ccc2c(c1)nc(c1ccc(cc1)O)[nH]2)O,,
"N,N-didesethylchloroquinone",GYEDIFVVTRKXHP-UHFFFAOYSA-N,"InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)",122672,CC(CCCN)Nc1ccnc2cc(ccc12)Cl,,
"9,10-Dihydroxyphenanthrene",ODUSUXJNDWKJKH-UHFFFAOYSA-N,"InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H",123074,c1ccc2c(c1)c1ccccc1c(c2O)O,,
2-methyl-3-phenyloxirane,YVCOJTATJWDGEU-UHFFFAOYSA-N,"InChI=1S/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3",123339,CC1C(c2ccccc2)O1,"(R,R)-1-phenylpropylene oxide",
almotriptan,WKEMJKQOLOHJLZ-UHFFFAOYSA-N,"InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3",123606,CN(C)CCc1c[nH]c2ccc(cc12)CS(=O)(=O)N1CCCC1,,
norastemizole,SFOVDSLXFUGAIV-UHFFFAOYSA-N,"InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)",123618,c1ccc2c(c1)[nH]c(=NC1CCNCC1)n2Cc1ccc(cc1)F,,
etoricoxib,MNJVRJDLRVPLFE-UHFFFAOYSA-N,"InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3",123619,Cc1ccc(cn1)c1c(cc(cn1)Cl)c1ccc(cc1)S(=O)(=O)C,,
gefitinib,XGALLCVXEZPNRQ-UHFFFAOYSA-N,"InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)",123631,COc1cc2c(cc1OCCCN1CCOCC1)c(ncn2)Nc1ccc(c(c1)Cl)F,,
3-Hydroxy-methylantipyrine,JBJKAGOWIZGVTR-UHFFFAOYSA-N,"InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3",123963,Cn1c(cc(=O)n1c1ccccc1)CO,,
DMXAA,XGOYIMQSIKSOBS-UHFFFAOYSA-N,"InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)",123964,Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C,,
Desloratadine,JAUOIFJMECXRGI-UHFFFAOYSA-N,"InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2",124087,c1cc2CCc3cc(ccc3C(=C3CCNCC3)c2nc1)Cl,,
4-Hydroxymidazolam,ZYISITHKPKHPKG-UHFFFAOYSA-N,"InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3",124449,Cc1ncc2C(N=C(c3ccccc3F)c3cc(ccc3n12)Cl)O,,
Mono-O-demethylated bdd,PGORXRYYHHQBMW-UHFFFAOYSA-N,"InChI=1S/C19H16O10/c1-23-11-5-9(19(22)25-3)13(17-15(11)27-7-29-17)12-8(18(21)24-2)4-10(20)14-16(12)28-6-26-14/h4-5,20H,6-7H2,1-3H3",124746,COc1cc(c(c2c(cc(c3c2OCO3)O)C(=O)OC)c2c1OCO2)C(=O)OC,,
4-Nitrososulfamethoxazole,GHNQGDUYHCZZPT-UHFFFAOYSA-N,"InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)",125483,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)N=O,,
"Coumarin 3,4-epoxide",YGDJSRSAEUNWRE-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-9-8-7(12-8)5-3-1-2-4-6(5)11-9/h1-4,7-8H",126771,c1ccc2c(c1)C1C(C(=O)O2)O1,,
(2r)-2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid,DTOPKPBTCXKNFF-SNVBAGLBSA-N,"InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/t10-/m1/s1",127523,Cc1ccsc1c1ccc(cc1)[C@@H](C)C(=O)O,,
isoursodeoxycholic acid,RUDATBOHQWOJDD-DNMBCGTGSA-N,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1",127601,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@H]1C[C@@H]3O)O,,
4-Hydroxyandrostenedione glucuronide,JIKFCHILHFFTSH-NRIFOQJISA-N,"InChI=1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1",128210,C[C@@]12CCC(=O)C(=C2CCC2C3CCC(=O)[C@@]3(C)CCC12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
4-Hydroxytriazolam,YUQRFPYHTPARRM-UHFFFAOYSA-N,"InChI=1S/C17H12Cl2N4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3",128260,Cc1nnc2C(N=C(c3ccccc3Cl)c3cc(ccc3n12)Cl)O,,
"N-Acetyl-2-amino-6-methyldipyrido(1,2-a-3',2'-d)imidazole",FZRWLIBASRVEFR-UHFFFAOYSA-N,"InChI=1S/C13H12N4O/c1-8-4-3-7-17-12(8)15-10-5-6-11(14-9(2)18)16-13(10)17/h3-7H,1-2H3,(H,14,16,18)",128685,Cc1cccn2c1nc1ccc(N=C(C)O)nc21,,
Oxidized nifedipine,UMQHJQGNGLQJPF-UHFFFAOYSA-N,"InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3",128753,Cc1c(c(c2ccccc2N(=O)=O)c(c(C)n1)C(=O)OC)C(=O)OC,,
N-Despropylpropafenone,HIGKMVIPYOFHBP-UHFFFAOYSA-N,"InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2",128820,c1ccc(cc1)CCC(=O)c1ccccc1OCC(CN)O,,
Cyanidin,VEVZSMAEJFVWIL-UHFFFAOYSA-O,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",128861,c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O)O)O,,
3-hydroxyflunitrazepam,KJTUBZKMFRILQD-UHFFFAOYSA-N,"InChI=1S/C16H12FN3O4/c1-19-13-7-6-9(20(23)24)8-11(13)14(18-15(21)16(19)22)10-4-2-3-5-12(10)17/h2-8,15,21H,1H3",128908,CN1c2ccc(cc2C(=NC(C1=O)O)c1ccccc1F)N(=O)=O,,
O-desmethyl-brofaromine,ROFOHNHESMVUGP-UHFFFAOYSA-N,"InChI=1S/C13H14BrNO2/c14-11-7-10(16)5-9-6-12(17-13(9)11)8-1-3-15-4-2-8/h5-8,15-16H,1-4H2",129154,C1CNCCC1c1cc2cc(cc(c2o1)Br)O,,
tamsulosin,DRHKJLXJIQTDTD-OAHLLOKOSA-N,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1",129211,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(c(c1)S(=O)(=O)N)OC,,
2-Hydroxycarbamazepine ,VPZIYMMSJFWLSP-UHFFFAOYSA-N,"InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)",129274,c1ccc2c(c1)C=Cc1cc(ccc1N2C(=N)O)O,,
"Benzonitrile, 2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-5-hydroxy-",YKEYQHVHOYKQGR-UHFFFAOYSA-N,"InChI=1S/C14H20N2O3/c1-14(2,3)16-8-12(18)9-19-13-5-4-11(17)6-10(13)7-15/h4-6,12,16-18H,8-9H2,1-3H3",129632,CC(C)(C)NCC(COc1ccc(cc1C#N)O)O,,
"1-(3,4-Methylenedioxyphenyl)-2-butanamine",VHMRXGAIDDCGDU-UHFFFAOYSA-N,"InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3",129870,CCC(Cc1ccc2c(c1)OCO2)N,,
7-Ethoxy-4-trifluoromethylcoumarin,OLHOIERZAZMHGK-UHFFFAOYSA-N,"InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3",130779,CCOc1ccc2c(cc(=O)oc2c1)C(F)(F)F,,
O-desmethyl-tramadol,UWJUQVWARXYRCG-UHFFFAOYSA-N,"InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3",130829,CN(C)CC1CCCCC1(c1cccc(c1)O)O,,
Cyclohexylhydroymethylglimepiride,YUNQMQLWOOVHKI-UHFFFAOYSA-N,"InChI=1S/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)",130939,CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)CO)O)O,,
flosequinan sulfone,ZUMVHPMHCIKNFT-UHFFFAOYSA-N,"InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3",131270,Cn1cc(c(=O)c2ccc(cc12)F)S(=O)(=O)C,,
Ketoprofen glucuronide,PBTXSZZKPHBHMA-LYFYOZKASA-N,"InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1",131281,CC(c1cccc(c1)C(=O)c1ccccc1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
1-Sulfooxymethylpyrene,JEHJDOIFMGNIQI-UHFFFAOYSA-N,"InChI=1S/C17H12O4S/c18-22(19,20)21-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2,(H,18,19,20)",131320,c1cc2ccc3ccc(COS(=O)(=O)O)c4ccc(c1)c2c34,,
Arbidol,KCFYEAOKVJSACF-UHFFFAOYSA-N,"InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3",131411,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(c(c(CN(C)C)c12)O)Br,,
ibrolipim,KPRTURMJVWXURQ-UHFFFAOYSA-N,"InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)",131601,CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)OCC,,
7-Hydroxy Quetiapine,VEGVCHRFYPFJFO-UHFFFAOYSA-N,"InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2",132203,c1ccc2c(c1)C(=Nc1ccc(cc1S2)O)N1CCN(CC1)CCOCCO,,
abiraterone,GZOSMCIZMLWJML-VJLLXTKPSA-N,"InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1",132971,C[C@]12CC[C@@H](CC1=CC[C@H]1[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@H]21)O,,
Rupatadine,WUZYKBABMWJHDL-UHFFFAOYSA-N,"InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3",133017,Cc1cc(cnc1)CN1CCC(=C2c3ccc(cc3CCc3cccnc23)Cl)CC1,,
licofelone,UAWXGRJVZSAUSZ-UHFFFAOYSA-N,"InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)",133021,CC1(C)Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)O)n2C1,,
4-hydroxymephobarbital,ARGUVULFWSAUDV-UHFFFAOYSA-N,"InChI=1S/C13H14N2O4/c1-3-13(8-4-6-9(16)7-5-8)10(17)14-12(19)15(2)11(13)18/h4-7,16H,3H2,1-2H3,(H,14,17,19)",133152,CCC1(c2ccc(cc2)O)C(=NC(=O)N(C)C1=O)O,,
estrone,DNXHEGUUPJUMQT-QYFVKBAZSA-N,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",133184,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O,,
"(2S,3S,4S,5R)-6-[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",LCJVUUVMVSSIGZ-ZAOAHOKWSA-N,"InChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)/t9-,10-,11+,12-,14?/m0/s1",133401,CC(C)(C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Oc1ccc(cc1)Cl,,
"4-[2-(Dipropylamino)ethyl]-7-hydroxy-1,3-dihydro-2h-indol-2-one",PVIICBUWKXYFAA-UHFFFAOYSA-N,"InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)",133741,CCCN(CCC)CCc1ccc(c2c1CC(=N2)O)O,,
8-Hydroxy-clomipramine,INPXEQNHQVLPFN-UHFFFAOYSA-N,"InChI=1S/C19H23ClN2O/c1-21(2)11-4-12-22-17-5-3-6-19(23)16(17)10-8-14-7-9-15(20)13-18(14)22/h3,5-7,9,13,23H,4,8,10-12H2,1-2H3",134222,CN(C)CCCN1c2cccc(c2CCc2ccc(cc12)Cl)O,,
3-Hydroxyvalproate,LLPFTSMZBSRZDV-UHFFFAOYSA-N,"InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)",134459,CCCC(C(CC)O)C(=O)O,,
4-Hydroxyvalproate,OASKNPCLIHUTTL-UHFFFAOYSA-N,"InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)",134467,CCCC(CC(C)O)C(=O)O,,
1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutylamine,WQSACWZKKZPCHN-UHFFFAOYSA-N,"InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3",134772,CC(C)CC(C1(CCC1)c1ccc(cc1)Cl)N,,
5-Hydroxyvalproate,ZIWBCJXKYKOLJK-UHFFFAOYSA-N,"InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)",135244,CCCC(CCCO)C(=O)O,,
4-Hydroxyphenytoin glucuronide,RCYKZSJKDMUDIE-MXYJCWFVSA-N,"InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)/t13-,14-,15+,16-,18?,21?/m0/s1",135250,c1ccc(cc1)C1(c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=NC(=N1)O)O,,
3-Hydroxycarbamazepine ,QQCFBZCATDIWTH-UHFFFAOYSA-N,"InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)",135290,c1ccc2c(c1)C=Cc1ccc(cc1N2C(=N)O)O,,
3-Hydroxy-2-oxoquazepam,UUODKRKSEPDUBO-UHFFFAOYSA-N,"InChI=1S/C17H11ClF4N2O2/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)23-15(25)16(26)24(13)8-17(20,21)22/h1-7,15,25H,8H2",135860,c1ccc(c(c1)C1=NC(C(=O)N(CC(F)(F)F)c2ccc(cc12)Cl)O)F,,
1-iodo-3-phenylpropane,RGCKJSPKMTWLLX-UHFFFAOYSA-N,"InChI=1S/C9H11I/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2",138121,c1ccc(cc1)CCCI,,
"N-(2,6-dimethylphenyl)hydroxylamine",YFVSZHCWKQTSGT-UHFFFAOYSA-N,"InChI=1S/C8H11NO/c1-6-4-3-5-7(2)8(6)9-10/h3-5,9-10H,1-2H3",145679,Cc1cccc(C)c1NO,,
"3,3p,4p-Trihydroxyflavone",KPGMHZQXQVDYNT-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H",145826,c1ccc2c(c1)c(=O)c(c(c1ccc(c(c1)O)O)o2)O,,
Omeprazole sulfone ,IXEQEYRTSRFZEO-UHFFFAOYSA-N,"InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",145900,Cc1cnc(CS(=O)(=O)c2nc3ccc(cc3[nH]2)OC)c(C)c1OC,,
Nitrendipine M (dehydro),YEHVABIPGJLMET-UHFFFAOYSA-N,"InChI=1S/C18H18N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9H,5H2,1-4H3",146012,CCOC(=O)c1c(C)nc(C)c(c1c1cccc(c1)N(=O)=O)C(=O)OC,,
"7,12-Dimethylbenz(a)anthracene-5,6-diol",HJPAZBVZYGHHPT-UHFFFAOYSA-N,"InChI=1S/C20H16O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,21-22H,1-2H3",146189,Cc1c2ccccc2c(C)c2c1c1ccccc1c(c2O)O,,
2-hydroxymethylpyrene,XIKICBSLAFJTDZ-UHFFFAOYSA-N,"InChI=1S/C17H12O/c18-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9,18H,10H2",146932,c1cc2ccc3cc(cc4ccc(c1)c2c34)CO,,
docetaxel,ZDZOTLJHXYCWBA-VCVYQWHSSA-N,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1",148124,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O,,
"Q-8,6-epoxide",DUTMSHWTRSUNIF-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c1-2-6-7(10-5-1)3-4-8-9(6)11-8/h1-5,8-9H",148175,c1cc2c(C=CC3C2O3)nc1,,
"N-hydroxy-2-aminofluorene, O-acetyl",DAJPHRKDAWYAJZ-UHFFFAOYSA-N,"InChI=1S/C15H13NO2/c1-10(17)18-16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,16H,8H2,1H3",149047,CC(=O)ONc1ccc2c(Cc3ccccc23)c1,,
N-Nitrosoethanamine,SCSKXSBERKMMJG-UHFFFAOYSA-N,"InChI=1S/C2H6N2O/c1-2-3-4-5/h2H2,1H3,(H,3,5)",149201,CCN=NO,N-Nitrosomonoethylamine,
6-hydroxymethylanthanthrene,YWJXFEXZVZQIRV-UHFFFAOYSA-N,"InChI=1S/C23H14O/c24-12-19-17-6-2-4-14-7-8-16-11-15-5-1-3-13-9-10-18(19)23(20(13)15)22(16)21(14)17/h1-11,24H,12H2",149704,c1cc2ccc3c(CO)c4cccc5ccc6cc(c1)c2c3c6c45,,
Ezetimibe,OLNTVTPDXPETLC-XPWALMASSA-N,"InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1",150311,c1cc(ccc1[C@H](CC[C@@H]1[C@@H](c2ccc(cc2)O)N(c2ccc(cc2)F)C1=O)O)F,,
10-Piperazinylpropylphenothiazine,YWSUKAVVJWNXMP-UHFFFAOYSA-N,"InChI=1S/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2",151090,c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2,,
Lumiracoxib,KHPKQFYUPIUARC-UHFFFAOYSA-N,"InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)",151166,Cc1ccc(c(c1)CC(=O)O)Nc1c(cccc1F)Cl,,
"5-Methoxy-N,N-diisopropyltryptamine",DNBPMBJFRRVTSJ-UHFFFAOYSA-N,"InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3",151182,CC(C)N(CCc1c[nH]c2ccc(cc12)OC)C(C)C,,
"4-Oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),3(5),6,9,11,13(21),14,16,18-decaene-6,7-diol",DDBQMRHLXNECKQ-UHFFFAOYSA-N,"InChI=1S/C20H10O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,21-22H",152023,c1cc2ccc3cc4c(c5ccc(c1)c2c35)c1c(c(c4O)O)O1,,
Thyroxine glucuronide,RGHRJBIKIYUHEV-SGPDEFQSSA-N,"InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1",152424,c1c(cc(c(c1I)Oc1cc(c(c(c1)I)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)I)I)C[C@@H](C(=O)O)N,,
"5-(3',4'-dihydroxyphenyl)-gamma-valerolactone",ZNXXWTPQHVLMQT-UHFFFAOYSA-N,"InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2",152432,c1cc(c(cc1CC1CCC(=O)O1)O)O,,
1-[bis(4-fluorophenyl)methyl]piperazine,TTXIFFYPVGWLSE-UHFFFAOYSA-N,"InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2",152932,c1cc(ccc1C(c1ccc(cc1)F)N1CCNCC1)F,,
"5-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione",FEEKFEKCXIDMIS-UHFFFAOYSA-N,"InChI=1S/C15H14N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,11-12,18-19H,(H2,16,17,20,21)",152954,c1ccc(cc1)C1(C2=CC(C(C=C2)O)O)C(=NC(=N1)O)O,,
N-hydroxy-benzidine,VAINAOKETCVWJD-UHFFFAOYSA-N,"InChI=1S/C12H12N2O/c13-11-5-1-9(2-6-11)10-3-7-12(14-15)8-4-10/h1-8,14-15H,13H2",153360,c1cc(ccc1c1ccc(cc1)NO)N,,
"(S)-mianserin, N-Desmethyl",ZBILSSSEXRZGKS-QGZVFWFLSA-N,"InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m1/s1",153934,c1ccc2c(c1)Cc1ccccc1N1CCNC[C@H]21,,
N-Desmethylmianserin,ZBILSSSEXRZGKS-KRWDZBQOSA-N,"InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m0/s1",153935,c1ccc2c(c1)Cc1ccccc1N1CCNC[C@@H]21,"(R)-mianserin, N-Desmethyl",
ruboxistaurin,ZCBUQCWBWNUWSU-SFHVURJKSA-N,"InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1",153999,CN(C)C[C@@H]1CCn2cc(c3ccccc23)C2=C(c3cn(CCO1)c1ccccc31)C(=O)N=C2O,,
N-hydroxy-aminophenylnorharman,LECLBYWFRKFHIQ-UHFFFAOYSA-N,"InChI=1S/C17H13N3O/c21-19-12-5-7-13(8-6-12)20-16-4-2-1-3-14(16)15-9-10-18-11-17(15)20/h1-11,19,21H",154225,c1ccc2c(c1)c1ccncc1n2c1ccc(cc1)NO,,
(S)-mianserin,UEQUQVLFIPOEMF-GOSISDBHSA-N,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1",154315,CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1,,
N-deethylated  ac1mip3e,BWTHWMSRTKTAFC-UHFFFAOYSA-N,"InChI=1S/C22H31NO3/c1-4-23-17-11-16-21(2,3)26-20(24)22(25,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5,7-8,12-13,19,23,25H,4,6,9-10,14-15,17H2,1-3H3",154340,CCNCC#CC(C)(C)OC(=O)C(c1ccccc1)(C1CCCCC1)O,,
N-Hydroxy-mexiletine,ABMUWCMGKRQAIK-UHFFFAOYSA-N,"InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3",154368,Cc1cccc(C)c1OCC(C)NO,N-Hydroxymexiletine,
(R)-mianserin,UEQUQVLFIPOEMF-SFHVURJKSA-N,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1",154412,CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,,
RP73401,RRRUXBQSQLKHEL-UHFFFAOYSA-N,"InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)",154575,COc1ccc(cc1OC1CCCC1)C(=O)N=c1c(c[nH]cc1Cl)Cl,,
5-Sulfooxymethylfurfural,WVMJEBICTINBRO-UHFFFAOYSA-N,"InChI=1S/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)",154718,c1cc(COS(=O)(=O)O)oc1C=O,,
"2-hydroxylamino-3-methyl-9H-pyrido[2,3-b]indole",VQFWOOZJALLVRG-UHFFFAOYSA-N,"InChI=1S/C12H11N3O/c1-7-6-9-8-4-2-3-5-10(8)13-12(9)14-11(7)15-16/h2-6,16H,1H3,(H2,13,14,15)",154859,Cc1cc2c3ccccc3[nH]c2nc1NO,,
Tolmetin glucuronide,MEFIGCPEYJZFFC-ZFORQUDYSA-N,"InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1",155656,Cc1ccc(cc1)C(=O)c1ccc(CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1C,,
"N,N-diethyl-m-hydroxymethylbenzamide",FRZJZRVZZNTMAW-UHFFFAOYSA-N,"InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3",155712,CCN(CC)C(=O)c1cccc(c1)CO,,
6-desmethylastermizole,LAGYWHSFHIMTPE-UHFFFAOYSA-N,"InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)",155805,c1ccc2c(c1)[nH]c(=NC1CCN(CCc3ccc(cc3)O)CC1)n2Cc1ccc(cc1)F,,
7-butoxy-2h-chromen-2-one,BDOGTORASJEUBW-UHFFFAOYSA-N,"InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3",156219,CCCCOc1ccc2ccc(=O)oc2c1,,
disopiramide,UVTNFZQICZKOEM-NRFANRHFSA-N,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1",156295,CC(C)N(CC[C@](c1ccccc1)(c1ccccn1)C(=N)O)C(C)C,,
naproxen,CMWTZPSULFXXJA-VIFPVBQESA-N,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1",156391,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,,
D-702,CAAKRPRWCVWYAO-UHFFFAOYSA-N,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-22(29)24(16-20)31-5/h8-11,16-17,19,29H,7,12-15H2,1-6H3",157039,CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)O)(C#N)c1ccc(c(c1)OC)OC,,
"3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester, (4r)-",PVHUJELLJLJGLN-MRXNPFEDSA-N,"InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m1/s1",157704,CCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC)C,,
(r)-metoprolol,IUBSYMUCCVWXPE-CQSZACIVSA-N,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m1/s1",157717,CC(C)NC[C@H](COc1ccc(cc1)CCOC)O,,
3-[3-[4-(5-Chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-hydroxy-1H-benzimidazol-2-one,SWKZXSSZKVNAJG-UHFFFAOYSA-N,"InChI=1S/C22H24ClN5O3/c23-14-2-4-20-17(12-14)25-22(31)28(20)15-6-10-26(11-7-15)8-1-9-27-19-5-3-16(29)13-18(19)24-21(27)30/h2-5,12-13,15,29H,1,6-11H2,(H,24,30)(H,25,31)",158069,C(CN1CCC(CC1)n1c2ccc(cc2nc1O)Cl)Cn1c2ccc(cc2nc1O)O,,
tecalcet,ZVQUCWXZCKWZBP-CQSZACIVSA-N,"InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1",158797,C[C@H](c1cccc(c1)OC)NCCCc1ccccc1Cl,,
4-Hydroxymethamphetamine,SBUQZKJEOOQSBV-QMMMGPOBSA-N,"InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1",158815,C[C@@H](Cc1ccc(cc1)O)NC,,
"N,O-didemethylencainide",PAXWCICVMPVYNO-UHFFFAOYSA-N,"InChI=1S/C20H24N2O2/c23-18-12-9-16(10-13-18)20(24)22-19-7-2-1-5-15(19)8-11-17-6-3-4-14-21-17/h1-2,5,7,9-10,12-13,17,21,23H,3-4,6,8,11,14H2,(H,22,24)",159040,c1ccc(c(c1)CCC1CCCCN1)NC(=O)c1ccc(cc1)O,,
(+)-Camphor,DSSYKIVIOFKYAU-XCBNKYQSSA-N,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",159055,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,,
O-Desmethylindomethacin,KMLNWQPYFBIALN-UHFFFAOYSA-N,"InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)",159665,Cc1c(CC(=O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O,,
"10-hydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene",VEFFVGHBCVMXOT-UHFFFAOYSA-N,"InChI=1S/C20H16O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17,21H,2,5-6H2",159823,c1cc2ccc3cc4CCCC(c4c4ccc(c1)c2c34)O,,
Perazine sulfoxide,QGGFCTLXKUUQAT-UHFFFAOYSA-N,"InChI=1S/C20H25N3OS/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)25(24)20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",159893,CN1CCN(CCCN2c3ccccc3S(=O)c3ccccc23)CC1,,
N-Desisopropylpropranolol,ZFMCITCRZXLMDJ-UHFFFAOYSA-N,"InChI=1S/C13H15NO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9,14H2",159899,c1ccc2c(c1)cccc2OCC(CN)O,,
"1H,2H,3H,4H,9H-pyrido[3,4]indol-6-ol",HASNCBJLQYTILW-UHFFFAOYSA-N,"InChI=1S/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2",159959,c1cc2c(cc1O)c1CCNCc1[nH]2,,
3p-Hydroxy-hexobarbital,YHCGILGEMWNROZ-UHFFFAOYSA-N,"InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)",160460,CC1(C2=CC(CCC2)O)C(=NC(=O)N(C)C1=O)O,,
3p-Oxohexobarbital,JLDHHLBFGIBRGN-UHFFFAOYSA-N,"InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)",160461,CC1(C2=CC(=O)CCC2)C(=NC(=O)N(C)C1=O)O,,
trihydroxycoprostane,RIVQQZVHIVNQFH-XJZYBRFWSA-N,"InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",160520,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,,
"11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol",FQJSSUOYVSEYPF-UHFFFAOYSA-N,"InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3",160610,CC(CN(C)C)CN1c2ccccc2CCc2cc(ccc12)O,,
Desmethyltrimipramine,FUEUKSCRQNPXKS-UHFFFAOYSA-N,"InChI=1S/C19H24N2/c1-15(13-20-2)14-21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,15,20H,11-14H2,1-2H3",160632,CC(CNC)CN1c2ccccc2CCc2ccccc12,,
demethylnortriptyline,PTQFRALDEONNOA-UHFFFAOYSA-N,"InChI=1S/C18H19N/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10H,5,11-13,19H2",160755,c1ccc2c(c1)CCc1ccccc1C2=CCCN,,
Oxazepam glucuronide,FIKQKGFUBZQEBL-IFBJMGMISA-N,"InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1",160870,c1ccc(cc1)C1=NC(C(=Nc2ccc(cc12)Cl)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"N-Methyl-3,4dihydroxyamphetamine ",NTCPGTZTPGFNOM-UHFFFAOYSA-N,"InChI=1S/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3",161126,CC(Cc1ccc(c(c1)O)O)NC,,
Norketobemidone,BJTDPLRIKDSWIS-UHFFFAOYSA-N,"InChI=1S/C14H19NO2/c1-2-13(17)14(6-8-15-9-7-14)11-4-3-5-12(16)10-11/h3-5,10,15-16H,2,6-9H2,1H3",161154,CCC(=O)C1(CCNCC1)c1cccc(c1)O,,
"5-Amino-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile",UCWOSFAANAZHKR-UHFFFAOYSA-N,"InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3",161569,CC(C)C(CCCN)(C#N)c1ccc(c(c1)OC)OC,D-620,
4-Hydroxysulfinpyrazone,NZGXIFCGKSHTGS-UHFFFAOYSA-N,"InChI=1S/C23H20N2O4S/c26-19-13-11-18(12-14-19)25-23(28)21(15-16-30(29)20-9-5-2-6-10-20)22(27)24(25)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2",161594,c1ccc(cc1)N1C(=O)C(CCS(=O)c2ccccc2)C(=O)N1c1ccc(cc1)O,,
3-Hydroxylidocaine,PMGUCIDDSCRAMY-UHFFFAOYSA-N,"InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)",161824,CCN(CC)CC(=Nc1c(C)ccc(c1C)O)O,,
2p-Hydroxyflavone,ZZLQHXCRRMUGQJ-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H",161860,c1ccc(c(c1)c1cc(=O)c2ccccc2o1)O,,
3-Hydroxyacetaminophen,IPFBMHOMTSBTSU-UHFFFAOYSA-N,"InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)",161950,CC(=Nc1ccc(c(c1)O)O)O,,
c-PPC/t-PPC,KPRUAZBLIREHPD-UHFFFAOYSA-N,"InChI=1S/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2",162171,c1ccc(cc1)C1(CCC(CC1)O)N1CCCCC1,,
Noralfentanil,ULOZGJWEIWAWML-UHFFFAOYSA-N,"InChI=1S/C16H24N2O2/c1-3-15(19)18(14-7-5-4-6-8-14)16(13-20-2)9-11-17-12-10-16/h4-8,17H,3,9-13H2,1-2H3",162172,CCC(=O)N(c1ccccc1)C1(CCNCC1)COC,,
N-Desmethylcitalopram,PTJADDMMFYXMMG-UHFFFAOYSA-N,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3",162180,CNCCCC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N,,
Bioresmethrin,VEMKTZHHVJILDY-UXHICEINSA-N,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1",162381,CC(=C[C@@H]1[C@@H](C(=O)OCc2cc(Cc3ccccc3)oc2)C1(C)C)C,,
N-oxide-zopiclone,IPTIKKTXLHVRKN-UHFFFAOYSA-N,"InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3",162548,CN1(=O)CCN(CC1)C(=O)OC1c2c(C(=O)N1c1ccc(cn1)Cl)nccn2,"4-({[6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl]oxy}carbonyl)-1-methylpiperazin-1-ium-1-olate",
Desethylaprindine,JVKNBCGVGGFZLV-UHFFFAOYSA-N,"InChI=1S/C20H26N2/c1-2-21-13-8-14-22(19-11-4-3-5-12-19)20-15-17-9-6-7-10-18(17)16-20/h3-7,9-12,20-21H,2,8,13-16H2,1H3",162697,CCNCCCN(c1ccccc1)C1Cc2ccccc2C1,,
Oxprenolol glucuronide,CJVSRVDYHNLUAN-DNPGXZAYSA-N,"InChI=1S/C21H31NO9/c1-4-9-28-14-7-5-6-8-15(14)29-11-13(10-22-12(2)3)30-21-18(25)16(23)17(24)19(31-21)20(26)27/h4-8,12-13,16-19,21-25H,1,9-11H2,2-3H3,(H,26,27)/t13?,16-,17-,18+,19-,21+/m0/s1",162729,C=CCOc1ccccc1OCC(CNC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
8-Hydroxymianserin,YTMQIPGEXLWJTN-UHFFFAOYSA-N,"InChI=1S/C18H20N2O/c1-19-8-9-20-17-7-6-15(21)11-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3",162817,CN1CCN2c3ccc(cc3Cc3ccccc3C2C1)O,,
N-desmethyl-zopiclone,CGSFZSTXVVJLIX-UHFFFAOYSA-N,"InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2",162892,c1cc(ncc1Cl)N1C(=O)c2c(C1OC(=O)N1CCNCC1)nccn2,,
Hydroxytriamterene sulfate,UGLZTFAGJYBEIZ-UHFFFAOYSA-N,"InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)",162951,c1cc(ccc1c1c(=N)nc2c(c(N)[nH]c(=N)[nH]2)n1)OS(=O)(=O)O,,
"N,N-Didesmethylcitalopram",RKUKMUWCRLRPEJ-UHFFFAOYSA-N,"InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2",162976,C(CC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N)CN,Didemethylcitalopram,
3-cyano-7-ethoxycoumarin,YAFGHMIAFYQSCF-UHFFFAOYSA-N,"InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3",164045,CCOc1ccc2cc(C#N)c(=O)oc2c1,,
"2,2-dichloro-2-fluoroethanol",LJTFLXOWPJPVCJ-UHFFFAOYSA-N,"InChI=1S/C2H3Cl2FO/c3-2(4,5)1-6/h6H,1H2",164603,C(C(Cl)(Cl)F)O,,
3-Hydroxybromazepam,URRUSNGCYBXNLO-UHFFFAOYSA-N,"InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)",166774,c1ccnc(c1)C1=NC(C(=Nc2ccc(cc12)Br)O)O,,
4'-hydroxy-o-aminoazotoJuene,ZPIIWWHBQDZLEA-WUKNDPDISA-N,"InChI=1S/C14H15N3O/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(18)8-10(14)2/h3-8,18H,15H2,1-2H3/b17-16+",167637,Cc1cc(ccc1N)/N=N/c1ccc(cc1C)O,,
2'-hydroxymethyl-3-raethyl-4-aminoazoberizene,IMGUGWPUMUYXKT-WUKNDPDISA-N,"InChI=1S/C14H15N3O/c1-10-8-12(6-7-13(10)15)16-17-14-5-3-2-4-11(14)9-18/h2-8,18H,9,15H2,1H3/b17-16+",167638,Cc1cc(ccc1N)/N=N/c1ccccc1CO,,
"5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin",WWEKVOUOQUHVHS-UHFFFAOYSA-N,"InChI=1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)",169703,c1ccc(cc1)C1(c2ccc(c(c2)O)O)C(=NC(=N1)O)O,,
Dichloromethanol,GJYVZUKSNFSLCL-UHFFFAOYSA-N,"InChI=1S/CH2Cl2O/c2-1(3)4/h1,4H",169730,C(Cl)(Cl)O,,
N-Methyl-1-(10H-phenothiazin-10-yl)propan-2-amine,IJOZCCILCJIHOA-UHFFFAOYSA-N,"InChI=1S/C16H18N2S/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10,12,17H,11H2,1-2H3",169959,CC(CN1c2ccccc2Sc2ccccc12)NC,,
aminochrome,XDEURYRPQDIBSL-UHFFFAOYSA-N,"InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2",170262,C1CNC2=CC(=O)C(=O)C=C12,,
"4-Amino-1-ethyl-2,2-diphenylpentyl acetate",FYQILXMAOLDNOY-UHFFFAOYSA-N,"InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3",170384,CCC(C(CC(C)N)(c1ccccc1)c1ccccc1)OC(=O)C,,
3-Phenoxybenzoylglycine,IHTUCGBIFBJPEK-UHFFFAOYSA-N,"InChI=1S/C15H13NO4/c17-14(18)10-16-15(19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,16,19)(H,17,18)",171625,c1ccc(cc1)Oc1cccc(c1)C(=NCC(=O)O)O,,
4-Hydroxybufuralol,VWEQAYFMBKZBLK-UHFFFAOYSA-N,"InChI=1S/C16H23NO3/c1-5-10-6-7-12(18)11-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3",173807,CCc1ccc(c2cc(C(CNC(C)(C)C)O)oc12)O,,
Nirvanol (N-demethylmephenytoin,LZFIVJCLUUNXKT-UHFFFAOYSA-N,"InChI=1S/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)",173835,CCC1(c2ccc(cc2)O)C(=NC(=N1)O)O,,
alpha-Hydroxy-BRT,SCENUYIFDLIXIB-UHFFFAOYSA-N,"InChI=1S/C15H10BrClN4OS/c16-11-5-9-14(8-3-1-2-4-10(8)17)18-6-12-19-20-13(7-22)21(12)15(9)23-11/h1-5,22H,6-7H2",173861,c1ccc(c(c1)C1=NCc2nnc(CO)n2c2c1cc(Br)s2)Cl,,
(2-Acetyl-5-methoxyphenyl) hydrogen sulfate,RSQFVCRSJCQZST-UHFFFAOYSA-N,"InChI=1S/C9H10O6S/c1-6(10)8-4-3-7(14-2)5-9(8)15-16(11,12)13/h3-5H,1-2H3,(H,11,12,13)",174699,CC(=O)c1ccc(cc1OS(=O)(=O)O)OC,,
6-Hydroxy-BRT,FNHJIEIZAKAUAN-UHFFFAOYSA-N,"InChI=1S/C15H10BrClN4OS/c1-7-19-20-13-14(22)18-12(8-4-2-3-5-10(8)17)9-6-11(16)23-15(9)21(7)13/h2-6,14,22H,1H3",174711,Cc1nnc2C(N=C(c3ccccc3Cl)c3cc(Br)sc3n12)O,,
"2-Pentanol, 5-(methylnitrosoamino)-",KFEFEGIRBZOFLE-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c1-6(9)4-3-5-8(2)7-10/h6,9H,3-5H2,1-2H3",175643,CC(CCCN(C)N=O)O,,
ropivacaine,ZKMNUMMKYBVTFN-HNNXBMFYSA-N,"InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1",175805,CCCN1CCCC[C@H]1C(=Nc1c(C)cccc1C)O,,
Erlotinib,AAKJLRGGTJKAMG-UHFFFAOYSA-N,"InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)",176870,C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC)OCCOC,,
Dihydrodazein,JHYXBPPMXZIHKG-UHFFFAOYSA-N,"InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2",176907,c1cc(ccc1C1COc2cc(ccc2C1=O)O)O,Dihydrodaidzein,
N-hydroxy-2-acetylamino-3-methyl-5-phenylpyridine,ZKYZEPGTJXOSGF-UHFFFAOYSA-N,"InChI=1S/C14H14N2O2/c1-10-8-13(12-6-4-3-5-7-12)9-15-14(10)16(18)11(2)17/h3-9,18H,1-2H3",177823,Cc1cc(cnc1N(C(=O)C)O)c1ccccc1,,
Alvameline,RNMOMKCRCIRYCZ-UHFFFAOYSA-N,"InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3",178030,CCn1nc(C2=CCCN(C)C2)nn1,,
N-Desmethylzolmitriptan,QGGCHSMZXKNGCK-LBPRGKRZSA-N,"InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1",178536,CNCCc1c[nH]c2ccc(C[C@H]3COC(=N3)O)cc12,,
2-hydroxylamino-5-phenylpyridine,XXBYLOVPPUOSHR-UHFFFAOYSA-N,"InChI=1S/C11H10N2O/c14-13-11-7-6-10(8-12-11)9-4-2-1-3-5-9/h1-8,14H,(H,12,13)",178830,c1ccc(cc1)c1ccc(nc1)NO,,
4-Methoxy-3-[2-(methylamino)propyl]phenol,MJHSFKIGFVIAFL-UHFFFAOYSA-N,"InChI=1S/C11H17NO2/c1-8(12-2)6-9-7-10(13)4-5-11(9)14-3/h4-5,7-8,12-13H,6H2,1-3H3",179091,CC(Cc1cc(ccc1OC)O)NC,,
2-Hydroxytacrine,PYCYYSWVRAEADT-UHFFFAOYSA-N,"InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)",179849,c1ccc2c(c1)c(=N)c1CC(CCc1[nH]2)O,,
4- Hydroxytacrine,BISIFJGUTDFVFR-UHFFFAOYSA-N,"InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-2,4,6,11,16H,3,5,7H2,(H2,14,15)",179850,c1ccc2c(c1)c(c1CCCC(c1n2)O)N,,
Pyren-2-ylmethyl hydrogen sulfate,BXQLMAIEVDQAEP-UHFFFAOYSA-N,"InChI=1S/C17H12O4S/c18-22(19,20)21-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9H,10H2,(H,18,19,20)",179886,c1cc2ccc3cc(cc4ccc(c1)c2c34)COS(=O)(=O)O,,
1-Pyren-1-ylethyl hydrogen sulfate,RKSXMHNLGDICSW-UHFFFAOYSA-N,"InChI=1S/C18H14O4S/c1-11(22-23(19,20)21)15-9-7-14-6-5-12-3-2-4-13-8-10-16(15)18(14)17(12)13/h2-11H,1H3,(H,19,20,21)",179887,CC(c1ccc2ccc3cccc4ccc1c2c34)OS(=O)(=O)O,,
Perindoprilat glucuronide,DCYRDAKXQLERQS-FQCHSDBKSA-N,"InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1",179962,CCC(C(=O)O)NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@]1([C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O)C(=O)O,,
(R)-(-)-Mexiletine,VLPIATFUUWWMKC-SNVBAGLBSA-N,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1",180621,Cc1cccc(C)c1OC[C@@H](C)N,,
(S)-Nicotine iminium ion,GTQXYYYOJZZJHL-JTQLQIEISA-N,"InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1/t10-/m0/s1",181139,C[N+]1=CCC[C@H]1c1cccnc1,,
cis-Dibromochrysanthemic acid,MDIQXIJPQWLFSD-UHFFFAOYSA-N,"InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)",181248,CC1(C)C(C=C(Br)Br)C1C(=O)O,,
4-Hydroxyalprazolam,CEYGCFLPQFNPST-UHFFFAOYSA-N,"InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3",182017,Cc1nnc2C(N=C(c3ccccc3)c3cc(ccc3n12)Cl)O,,
"1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitroso-",BGJQJWBDOOIKPP-UHFFFAOYSA-N,"InChI=1S/C9H10ClN5O/c10-8-2-1-7(5-12-8)6-15-4-3-11-9(15)13-14-16/h1-2,5H,3-4,6H2,(H,11,13,16)",183033,c1cc(Cl)ncc1CN1CCN=C1N=NO,,
Tris-hydroxy-methoxychlor,TUYRXLVIBHDPDA-UHFFFAOYSA-N,"InChI=1S/C14H11Cl3O3/c15-14(16,17)13(8-1-4-10(18)5-2-8)9-3-6-11(19)12(20)7-9/h1-7,13,18-20H",183678,c1cc(ccc1C(c1ccc(c(c1)O)O)C(Cl)(Cl)Cl)O,Tris-hydroxy-M methoxychlor,
Mono-hydroxy-methoxychlor,BUZUQNXGKRJIJT-UHFFFAOYSA-N,"InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3",183679,COc1ccc(cc1)C(c1ccc(cc1)O)C(Cl)(Cl)Cl,,
"(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid",CLJGMBYGTHRUNF-SHLVDPONSA-N,"InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1",183838,CC(C)C1CCC(C)CC1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid,BNKMSCMOWGCUOF-QMMMGPOBSA-N,"InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1",184679,C[C@@H](c1ccc2cc(ccc2c1)OS(=O)(=O)O)C(=O)O,,
(s)-propafenone,JWHAUXFOSRPERK-SFHVURJKSA-N,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1",184820,CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O,,
(S)-(-)-Mexiletine,VLPIATFUUWWMKC-JTQLQIEISA-N,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1",185376,Cc1cccc(C)c1OC[C@H](C)N,,
(s)-(-)-carvedilol,OGHNVEJMJSYVRP-KRWDZBQOSA-N,"InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1",185395,COc1ccccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O,,
Desmethylselegiline,UUFAJPMQSFXDFR-LLVKDONJSA-N,"InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1",185859,C#CCN[C@H](C)Cc1ccccc1,,
"Benz(a)anthracene-8,9-diol, 7,12-dimethyl-",ZSPQGXXFUHZQTL-UHFFFAOYSA-N,"InChI=1S/C20H16O2/c1-11-15-9-10-17(21)20(22)19(15)12(2)14-8-7-13-5-3-4-6-16(13)18(11)14/h3-10,21-22H,1-2H3",185879,Cc1c2ccc(c(c2c(C)c2ccc3ccccc3c12)O)O,,
aflatoxin b1,OQIQSTLJSLGHID-WNWIJWBNSA-N,"InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1",186907,COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1CCC(=O)c1c(=O)o2,,
N-Butyl-N-(1-hydroxybutyl)nitrous amide,QBBVUPNWYMMECP-UHFFFAOYSA-N,"InChI=1S/C8H18N2O2/c1-3-5-7-10(9-12)8(11)6-4-2/h8,11H,3-7H2,1-2H3",186984,CCCCN(C(CCC)O)N=O,,
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid,UMCDODPBPQMWQP-UHFFFAOYSA-N,"InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)",187489,COc1cc(ccc1OS(=O)(=O)O)CCC(=O)O,,
4'-Hydroxy-esfenvalerate,DHTRRTYYQFWHPE-UHFFFAOYSA-N,"InChI=1S/C25H22ClNO4/c1-16(2)24(17-6-8-19(26)9-7-17)25(29)31-23(15-27)18-4-3-5-22(14-18)30-21-12-10-20(28)11-13-21/h3-14,16,23-24,28H,1-2H3",188070,CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccc(cc1)O,,
1-Nitroso-5-(pyridin-3-yl)pyrrolidin-2-ol,OPIMKKJZZFWGRJ-UHFFFAOYSA-N,"InChI=1S/C9H11N3O2/c13-9-4-3-8(12(9)11-14)7-2-1-5-10-6-7/h1-2,5-6,8-9,13H,3-4H2",188075,c1cc(cnc1)C1CCC(N1N=O)O,,
2'-Hydroxy-esfenvalerate,DGQZGRIBSTXBJK-UHFFFAOYSA-N,"InChI=1S/C25H22ClNO4/c1-16(2)24(17-10-12-19(26)13-11-17)25(29)31-23(15-27)18-6-5-7-20(14-18)30-22-9-4-3-8-21(22)28/h3-14,16,23-24,28H,1-2H3",188116,CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1O,,
ezlopitant,XPNMCDYOYIKVGB-CONSDPRKSA-N,"InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1",188927,CC(C)c1ccc(c(c1)CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)OC,,
Methylhydroxygliclazide,IHCHVBQHVIUSTM-UHFFFAOYSA-N,"InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)",192219,C1CC2CN(CC2C1)N=C(NS(=O)(=O)c1ccc(cc1)CO)O,,
Tyramine glucuronide,AQKVISOBVPVACA-BYNIDDHOSA-N,"InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1",193088,c1cc(ccc1CCN)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
4-methoxyestrone,PUEXVLNGOBYUEW-BFDPJXHCSA-N,"InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1",194066,C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)OC)O,,
Dezocine glucuronide,OGFASZKCOLUFAW-LCZVVBTCSA-N,"InChI=1S/C22H31NO7/c1-22-8-4-2-3-5-12(19(22)23)9-11-6-7-13(10-14(11)22)29-21-17(26)15(24)16(25)18(30-21)20(27)28/h6-7,10,12,15-19,21,24-26H,2-5,8-9,23H2,1H3,(H,27,28)/t12-,15+,16+,17-,18-,19+,21-,22?/m1/s1",195975,CC12CCCCC[C@H](Cc3ccc(cc13)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O1)O)O)O)[C@@H]2N,,
4-(2-Aminopropyl)-2-methoxyphenol,GPBOYXOSSQEJBH-UHFFFAOYSA-N,"InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3",197139,CC(Cc1ccc(c(c1)OC)O)N,,
alpha-Hydroxysalmeterol,PGRMEHUQIPZHKM-UHFFFAOYSA-N,"InChI=1S/C25H37NO5/c27-19-22-17-21(12-13-24(22)29)25(30)18-26-14-6-1-2-7-15-31-16-8-11-23(28)20-9-4-3-5-10-20/h3-5,9-10,12-13,17,23,25-30H,1-2,6-8,11,14-16,18-19H2",197627,C(CCCOCCCC(c1ccccc1)O)CCNCC(c1ccc(c(c1)CO)O)O,,
Retamine,JMXNBIDTNISOTA-UHFFFAOYSA-N,"InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2",197754,C1CCN2CC3CC(CN4CCCC(C34)O)C2C1,,
1-hydroxylate methyleugenol,DFQDENBMPURIHD-UHFFFAOYSA-N,"InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h4-7,9,12H,1H2,2-3H3",198104,C=CC(c1ccc(c(c1)OC)OC)O,,
N-desmethyltramadol,VUMQHLSPUAFKKK-UHFFFAOYSA-N,"InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3",198555,CNCC1CCCCC1(c1cccc(c1)OC)O,,
6beta-Hydroxy-progesterone,PWCLWZOSAFOXFL-CXICGXRGSA-N,"InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1",200149,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O,,
Troleandomycin,LQCLVBQBTUVCEQ-QTFUVMRISA-N,"InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1",202225,C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@H]([C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)OC(=O)C)O[C@H]1C[C@@H]([C@H]([C@H](C)O1)OC(=O)C)OC)OC(=O)C,,
muraglitazar,IRLWJILLXJGJTD-UHFFFAOYSA-N,"InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)",206044,Cc1c(CCOc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)OC)nc(c2ccccc2)o1,,
(s)-oxybutynin,XIQVNETUBQGFHX-JOCHJYFZSA-N,"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1",206530,CCN(CC)CC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O,,
4-acetamido-N-(pyridin-2-yl)benzamide,GDKVDCDNGVWBCW-UHFFFAOYSA-N,"InChI=1S/C14H13N3O2/c1-10(18)16-12-7-5-11(6-8-12)14(19)17-13-4-2-3-9-15-13/h2-9H,1H3,(H,16,18)(H,15,17,19)",215925,CC(=Nc1ccc(cc1)C(=O)Nc1ccccn1)O,,
Sorafenib,MLDQJTXFUGDVEO-UHFFFAOYSA-N,"InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)",216239,CNC(=O)c1cc(ccn1)Oc1ccc(cc1)NC(=Nc1ccc(c(c1)C(F)(F)F)Cl)O,,
Lasofoxifene,GXESHMAMLJKROZ-IAPPQJPRSA-N,"InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1",216416,c1ccc(cc1)[C@H]1CCc2cc(ccc2[C@H]1c1ccc(cc1)OCCN1CCCC1)O,,
traxoprodil,QEMSVZNTSXPFJA-HNAYVOBHSA-N,"InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1",219101,C[C@@H]([C@H](c1ccc(cc1)O)O)N1CCC(CC1)(c1ccccc1)O,,
Cholic acid,BHQCQFFYRZLCQQ-OELDTZBJSA-N,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",221493,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O,,
3-Hydroxy-6-methylflavone,KLGALCMPMFKGDQ-UHFFFAOYSA-N,"InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3",227445,Cc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)O,,
3p-Hydroxyflavone,ISZWRZGKEWQACU-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H",229015,c1ccc2c(c1)c(=O)cc(c1cccc(c1)O)o2,,
4p-Hydroxyflavone,SHGLJXBLXNNCTE-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H",229016,c1ccc2c(c1)c(=O)cc(c1ccc(cc1)O)o2,,
5-hydroxymethylfurfural,NOEGNKMFWQHSLB-UHFFFAOYSA-N,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2",237332,c1cc(CO)oc1C=O,,
"N-(3,4-Dimethoxyphenyl)acetamide",DZPYVOWPTBVRJR-UHFFFAOYSA-N,"InChI=1S/C10H13NO3/c1-7(12)11-8-4-5-9(13-2)10(6-8)14-3/h4-6H,1-3H3,(H,11,12)",244160,CC(=Nc1ccc(c(c1)OC)OC)O,,
15-Hydroxytestosterone ,KYGUQDTWUBBBSD-MJVYMRHDSA-N,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1",247021,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@@H]([C@@H]12)O)O,,
2-hydroxyestradiol,DILDHNKDVHLEQB-XSSYPUMDSA-N,"InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1",247304,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)O)[C@@H]1CC[C@@H]2O,,
beta-methylstyrene,QROGIFZRVHSFLM-QHHAFSJGSA-N,"InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+",252325,C/C=C/c1ccccc1,trans-1-phenyl-1-propene,
free cortisol,GNFTWPCIRXSCQF-UHFFFAOYSA-N,"InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3",253325,CC12CCC(=O)C=C1C(CC1C3CCC(C(=O)CO)(C3(C)CC(C21)O)O)O,,
Norfentanyl,PMCBDBWCQQBSRJ-UHFFFAOYSA-N,"InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3",259381,CCC(=O)N(c1ccccc1)C1CCNCC1,,
alpha-thujone,USMNOWBWPHYOEA-MRTMQBJTSA-N,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1",261491,CC(C)[C@]12C[C@@H]2[C@@H](C)C(=O)C1,,
(+)-2-bromo-3-(4-nitrophenyl)propanoic acid,UOMCKHFTGNAYBX-UHFFFAOYSA-N,"InChI=1S/C9H8BrNO4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5H2,(H,12,13)",265266,c1cc(ccc1CC(C(=O)O)Br)N(=O)=O,,
"3-Hydroxy-7,4p-dimethoxyflavone",IFHXSMSQHPVVSF-UHFFFAOYSA-N,"InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3",265699,COc1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)OC)O,,
1-(4-methoxyphenyl)piperazine,MRDGZSKYFPGAKP-UHFFFAOYSA-N,"InChI=1S/C11H16N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3",269722,COc1ccc(cc1)N1CCNCC1,,
Paramorfan,IJVCSMSMFSCRME-UHFFFAOYSA-N,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3",273032,CN1CCC23C4CCC(C3Oc3c(ccc(CC14)c23)O)O,,
isoquinoline N-oxide,RZIAABRFQASVSW-UHFFFAOYSA-N,InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,290378,c1ccc2cn(=O)ccc2c1,,
"13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",JFVKWCYZKMUTLH-UHFFFAOYSA-N,"InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3",303992,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(c(cc4C2(C3=O)O)OC)OC)O1,,
4-Hydroxyifosfamide,JHUJMHKRHQPBRG-UHFFFAOYSA-N,"InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)",308171,C1COP(=O)(NCCCl)N(CCCl)C1O,,
Oxindole,JYGFTBXVXVMTGB-UHFFFAOYSA-N,"InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)",321710,c1ccc2c(c1)CC(=N2)O,,
pyrazoloacridine,HZCWPKGYTCJSEB-UHFFFAOYSA-N,"InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3",339455,CN(C)CCCn1c2ccc(c3c2c(c2cc(ccc2[nH]3)OC)n1)N(=O)=O,,
3-Hydroxy-7-methoxyflavone,IPRIGHIBTRMTDP-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3",344546,COc1ccc2c(c1)oc(c1ccccc1)c(c2=O)O,,
deoxypodophyllotoxin,ZGLXUQQMLLIKAN-SVIJTADQSA-N,"InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1",345501,COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2C[C@H]2COC(=O)[C@H]12)OCO3,,
"3,4-dihydroxyphenylpropionic acid",DZAUWHJDUNRCTF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",348154,c1cc(c(cc1CCC(=O)O)O)O,,
"N-(12-Oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)acetamide",GIYORETUPYJWBA-UHFFFAOYSA-N,"InChI=1S/C17H13N3O2/c1-10(21)18-12-6-7-15-11(8-12)9-20-16(19-15)13-4-2-3-5-14(13)17(20)22/h2-8H,9H2,1H3,(H,18,21)",356023,CC(=Nc1ccc2c(c1)CN1C(=N2)c2ccccc2C1=O)O,,
3p-Amino-3p-deoxythimidine,ADVCGXWUUOVPPB-UHFFFAOYSA-N,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)",359310,Cc1cn(C2CC(C(CO)O2)N)c(=O)nc1O,,
n-({4-[(5-bromopyrimidin-2-yl)oxy]-3-methylphenyl}carbamoyl)-2-(dimethylamino)benzamide,JNGQUJZDVFZPEN-UHFFFAOYSA-N,"InChI=1S/C21H20BrN5O3/c1-13-10-15(8-9-18(13)30-21-23-11-14(22)12-24-21)25-20(29)26-19(28)16-6-4-5-7-17(16)27(2)3/h4-12H,1-3H3,(H2,25,26,28,29)",368697,Cc1cc(ccc1Oc1ncc(cn1)Br)NC(=O)N=C(c1ccccc1N(C)C)O,,
Perillyl alcohol,NDTYTMIUWGWIMO-SNVBAGLBSA-N,"InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1",369312,C=C(C)[C@@H]1CC=C(CC1)CO,,
dibenzylfluorescein,YZJGKSLPSGPFEV-UHFFFAOYSA-N,"InChI=1S/C34H24O5/c35-25-15-17-29-31(19-25)39-32-20-26(37-21-23-9-3-1-4-10-23)16-18-30(32)33(29)27-13-7-8-14-28(27)34(36)38-22-24-11-5-2-6-12-24/h1-20H,21-22H2",371436,c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1c2c1ccccc1C(=O)OCc1ccccc1,,
Equol,ADFCQWZHKCXPAJ-UHFFFAOYSA-N,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2",382975,c1cc(ccc1C1Cc2ccc(cc2OC1)O)O,,
Aminoflavone,RTUZVPPGTJRELI-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O2/c1-6-13(18)15(21)12-10(22)5-11(23-16(12)14(6)19)7-2-3-9(20)8(17)4-7/h2-5H,20-21H2,1H3",389710,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)N)F,,
Tizoxanide,FDTZUTSGGSRHQF-UHFFFAOYSA-N,"InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)",394397,c1ccc(c(c1)C(=Nc1ncc(N(=O)=O)s1)O)O,,
1-methoxy-3-indolylmethyl-alcohol,AQEZKEWAYCAHAX-UHFFFAOYSA-N,"InChI=1S/C10H11NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-6,12H,7H2,1H3",398553,COn1cc(CO)c2ccccc12,,
"1-Phenyl-3-[4-[2-(4,4'-difluorobenzhydryloxy)ethyl]piperazino]-1-propanol",FRNMVZXBCHKPGE-UHFFFAOYSA-N,"InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-21-20-32-18-16-31(17-19-32)15-14-27(33)22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2",401916,c1ccc(cc1)C(CCN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F)O,,
3-(methylamino)-1-phenylpropan-1-one,CAIKBWLFBLRPJU-UHFFFAOYSA-N,"InChI=1S/C10H13NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3",407877,CNCCC(=O)c1ccccc1,,
6-Chloro-9-[5-(diethylamino)pentan-2-ylamino]acridin-2-ol,YKEDRCDYDREDNL-UHFFFAOYSA-N,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)12-6-7-15(3)24-22-18-10-8-16(23)13-21(18)25-20-11-9-17(27)14-19(20)22/h8-11,13-15,27H,4-7,12H2,1-3H3,(H,24,25)",416254,CCN(CC)CCCC(C)N=c1c2ccc(cc2[nH]c2ccc(cc12)O)Cl,,
(-)-limonene,XMGQYMWWDOXHJM-SNVBAGLBSA-N,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1",439250,C=C(C)[C@@H]1CC=C(C)CC1,,
alpha-L-Rhamnose,SHZGCJCMOBCMKK-HGVZOGFYSA-N,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1",439710,C[C@H]1[C@@H]([C@H]([C@H]([C@H](O)O1)O)O)O,,
"3alpha-hydroxy-1,8-cineole",WHIKIYRWRMRQNK-UHFFFAOYSA-N,"InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3",439906,CC1(C)C2CCC(C)(CC2O)O1,,
"Phenanthrene-3,4-diol",RLZZZVKAURTHCP-UHFFFAOYSA-N,"InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H",439929,c1ccc2c(c1)ccc1ccc(c(c21)O)O,,
2-(4-hydroxyphenyl)acetaldehyde,IPRPPFIAVHPVJH-UHFFFAOYSA-N,"InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2",440113,c1cc(ccc1CC=O)O,,
2-hydroxyestrone,SWINWPBPEKHUOD-JPVZDGGYSA-N,"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",440623,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)O)[C@@H]1CCC2=O,2-Hydroxy-estrone,
2-Methoxyestrone,WHEUWNKSCXYKBU-QPWUGHHJSA-N,"InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1",440624,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O)[C@@H]1CCC2=O,2-O-methoxyestrone,
"2-Hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone",MOIQRAOBRXUWGN-UHFFFAOYSA-N,"InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3",440705,CC12CCC(CC1=CCC1C3CCC(C(=O)CO)C3(C)CCC21)O,,
17Beta-21-dihydroxyprogesterone,WHBHBVVOGNECLV-OBQKJFGGSA-N,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1",440707,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CO)O,,
Uroporphyrinogen I,QTTNOSKSLATGQB-UHFFFAOYSA-N,"InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)",440775,C(CC(=O)O)c1c(CC(=O)O)c2Cc3c(CCC(=O)O)c(CC(=O)O)c(Cc4c(CCC(=O)O)c(CC(=O)O)c(Cc5c(CCC(=O)O)c(CC(=O)O)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3,,
(+)-limonene,XMGQYMWWDOXHJM-JTQLQIEISA-N,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1",440917,C=C(C)[C@H]1CC=C(C)CC1,,
quinidine,LOUPRKONTZGTKE-LHHVKLHASA-N,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",441074,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccc(cc12)OC)O,,
Saquinavir,QWAXKHKRTORLEM-UGJKXSETSA-N,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1",441243,CC(C)(C)N=C([C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O,,
6-Hydroxy-7-methoxyl-4-phenylcoumarin,AZELSOYQOIUPBZ-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3",442768,COc1cc2c(cc1O)c(cc(=O)o2)c1ccccc1,,
2-Methoxy-estradiol-17beta 3-glucuronide,LLCPFVIBUZJITJ-GVEMAFOVSA-N,"InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1",443076,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@@H]1CC[C@@H]2O,,
Etiocholanolone glucuronide,VFUIRAVTUVCQTF-SDHZCXLISA-N,"InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1",443078,C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
octyl-glutathione,MJWCZWAVSJZQNL-KBPBESRZSA-N,"InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1",443115,CCCCCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
(+)-3-carene,BQOFWKZOCNGFEC-BDAKNGLRSA-N,"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1",443156,CC1=CC[C@@H]2[C@H](C1)C2(C)C,,
O-Desmethylgalantamine,OYSGWKOGUVOGFQ-RBOXIYTFSA-N,"InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1",443722,CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)O)O,,
barnidipine,VXMOONUMYLCFJD-DHLKQENFSA-N,"InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1",443869,CC1=C([C@H](c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)O[C@H]1CCN(Cc2ccccc2)C1)C(=O)OC,,
eplerenone,JUKPWJGBANNWMW-VWBFHTRKSA-N,"InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1",443872,C[C@]12CCC(=O)C=C1C[C@H]([C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@@H]3[C@]21O3)C(=O)OC,,
tolterodine,OOGJQPCLVADCPB-HXUWFJFHSA-N,"InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1",443879,CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C,,
Tretinoin,SHGAZHPCJJPHSC-YCNIQYBTSA-N,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",444795,C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C,"Retinoic acid, all-trans",all-trans retinoic acid
(r)-chloroquine,WHTVZRBIWZFKQO-CQSZACIVSA-N,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1",444810,CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(ccc12)Cl,,
arachidonic acid,YZXBAPSDXZZRGB-DOFZRALJSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",444899,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,,
Resveratrol,LUKBXSAWLPMMSZ-OWOJBTEDSA-N,"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",445154,C(=C\c1cc(cc(c1)O)O)/c1ccc(cc1)O,,
(R)-halothane,BCQZXOMGPXTTIC-SFOWXEAESA-N,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1",445258,[C@H](C(F)(F)F)(Br)Cl,,
retinol,FPIPGXGPPPQFEQ-OVSJKPMPSA-N,"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",445354,C/C(=C\C=C\C(=C\CO)\C)/C=C/C1=C(C)CCCC1(C)C,,
oleic acid,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",445639,CCCCCCCC/C=C\CCCCCCCC(=O)O,,
Tacrolimus,QJJXYPPXXYFBGM-LFZNUXCKSA-N,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34+,36+,37-,38-,39+,40+,44+/m0/s1",445643,C=CC[C@@H]1/C=C(/C)\C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@@H](CC1=O)O)(O)O2)OC)OC,,
Ferulic Acid,KSEBMYQBYZTDHS-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",445858,COc1cc(ccc1O)/C=C/C(=O)O,,
cerivastatin,SEERZIQQUAZTOL-ANMDKAQQSA-N,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1",446156,CC(C)c1c(/C=C/[C@H](C[C@H](CC(=O)O)O)O)c(c2ccc(cc2)F)c(COC)c(C(C)C)n1,,
eicosapentaenoic acid,JAZBEHYOTPTENJ-JLNKQSITSA-N,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",446284,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,,
(R)-Quinacrine,GPKJTRJOBQGKQK-MRXNPFEDSA-N,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1",446536,CCN(CC)CCC[C@@H](C)N=c1c2ccc(cc2[nH]c2ccc(cc12)OC)Cl,,
mycophenolic acid,HPNSFSBZBAHARI-RUDMXATFSA-N,"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",446541,C/C(=C\Cc1c(c2c(COC2=O)c(C)c1OC)O)/CCC(=O)O,,
clindamycin,KDLRVYVGXIQJDK-AWPVFWJPSA-N,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1",446598,CCC[C@@H]1C[C@@H](C(=N[C@H]([C@H](C)Cl)[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)O)N(C)C1,,
"(2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol",TWZNCTCQAGRUGQ-RRPNLBNLSA-N,"InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1",448577,C1CCN(CC1)CCOc1ccc(cc1)[C@H]1[C@@H](c2ccc(cc2)O)Sc2cc(ccc2O1)O,,
4-hydroxy-9-cis-retinals,SHGAZHPCJJPHSC-ZVCIMWCZSA-N,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+",449171,C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C,,
4-Hydroxytamoxifen,TXUZVZSFRXZGTL-QPLCGJKRSA-N,"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-",449459,CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,,
teniposide,NRUKOCRGYNPUPR-QBPJDGROSA-N,"InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1",452548,COc1cc(cc(c1O)OC)[C@@H]1c2cc3c(cc2[C@H]([C@H]2COC(=O)[C@H]12)O[C@H]1[C@@H]([C@H]([C@H]2[C@@H](CO[C@@H](c4cccs4)O2)O1)O)O)OCO3,,
"3,2p-Dihydroxyflavone",VECGDSZOFMYGAF-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-11-7-3-1-5-9(11)15-14(18)13(17)10-6-2-4-8-12(10)19-15/h1-8,16,18H",455313,c1ccc(c(c1)c1c(c(=O)c2ccccc2o1)O)O,,
12-hydroxyibogamine,RAUCDOKTMDOIPF-UHFFFAOYSA-N,"InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3",457967,CCC1CC2CC3c4c(CCN(C2)C13)c1cc(ccc1[nH]4)O,,
N-Desisopropyl delavirdine,MTEFFPTUUPAKOV-UHFFFAOYSA-N,"InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3",468304,CS(=O)(=O)Nc1ccc2c(c1)cc(C(=O)N1CCN(CC1)c1c(cccn1)N)[nH]2,,
Nelfinavir hydroxyl-t- butylamide,SLEPDNKZXLVSOH-HKWSIXNMSA-N,"InChI=1S/C32H45N3O5S/c1-21-25(14-9-15-28(21)37)30(39)33-26(19-41-24-12-5-4-6-13-24)29(38)18-35-17-23-11-8-7-10-22(23)16-27(35)31(40)34-32(2,3)20-36/h4-6,9,12-15,22-23,26-27,29,36-38H,7-8,10-11,16-20H2,1-3H3,(H,33,39)(H,34,40)/t22-,23+,26-,27-,29+/m0/s1",475066,Cc1c(cccc1O)C(=N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)CO)O)O)O,,
9-Hydroxy-risperidone,ABWPQNZPAOAQSG-UHFFFAOYSA-N,"InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3",475100,Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CC(CCc2n1)O,,
8-hydroxyefavirenz,OOVOMPCQLMFEDT-ZDUSSCGKSA-N,"InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1",487643,C1CC1C#C[C@]1(c2cc(cc(c2N=C(O)O1)O)Cl)C(F)(F)F,8-OH efivarenz,8-Hydroxy-efavirenz
"2-chloro-3-pyridin-3-yl-5,6,7,8-tetrahydroindolizine-1-carboxamide",KNGXENHWYNLKBU-UHFFFAOYSA-N,"InChI=1S/C14H14ClN3O/c15-12-11(14(16)19)10-5-1-2-7-18(10)13(12)9-4-3-6-17-8-9/h3-4,6,8H,1-2,5,7H2,(H2,16,19)",489128,C1CCn2c(C1)c(c(c2c1cccnc1)Cl)C(=N)O,,
3-demethylcolchicine,JRRUSQGIRBEMRN-UHFFFAOYSA-N,"InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)",494161,CC(=NC1CCc2cc(c(c(c2c2ccc(c(=O)cc12)OC)OC)OC)O)O,,
"3,6,7-Trihydroxycholan-24-oic acid",DKPMWHFRUGMUKF-UHFFFAOYSA-N,"InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)",495539,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(CC1C(C3O)O)O,,
lisofylline,NSMXQKNUPPXBRG-SECBINFHSA-N,"InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1",501254,C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)O,,
desmethylflunitrazepam,KNGIGRDYBQPXKQ-UHFFFAOYSA-N,"InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",520217,c1ccc(c(c1)C1=NCC(=Nc2ccc(cc12)N(=O)=O)O)F,,
14-Hydroxysparteine,AFEKUFYCNWZEGZ-UHFFFAOYSA-N,"InChI=1S/C15H26N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-15,18H,1-10H2",523576,C1CCN2CC3CC(CN4C3CCCC4O)C2C1,,
6-Hydroxyindole,XAWPKHNOFIWWNZ-UHFFFAOYSA-N,"InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H",524508,c1cc(cc2c1cc[nH]2)O,,
"2alpha-hydroxy-1,8-cineole",YVCUGZBVCHODNB-UHFFFAOYSA-N,"InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3",529885,CC1(C)C2CCC(C)(C(C2)O)O1,,
Dehydro nimodipine,SJJUCKCPGPCJQM-UHFFFAOYSA-N,"InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3",529928,CC(C)OC(=O)c1c(C)nc(C)c(c1c1cccc(c1)N(=O)=O)C(=O)OCCOC,,
Dihydroqinghaosu (DQHS),BJDCWCLMFKKGEE-UHFFFAOYSA-N,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3",540327,CC1CCC2C(C)C(O)OC3C42C1CCC(C)(O3)OO4,,
2-demethyicolchicine,DPOVAJCRYIUTBD-UHFFFAOYSA-N,"InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)",541033,CC(=NC1CCc2cc(c(c(c2c2ccc(c(=O)cc12)OC)OC)O)OC)O,,
2-(2-Aminopropyl)phenol,BCYNCBWCTHFJIU-UHFFFAOYSA-N,"InChI=1S/C9H13NO/c1-7(10)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6,10H2,1H3",541960,CC(Cc1ccccc1O)N,,
Promazine 5-sulfoxide,KSHDHDWHIWBNHA-UHFFFAOYSA-N,"InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",547559,CN(C)CCCN1c2ccccc2S(=O)c2ccccc12,,
N-desmethylthioridazine ,UFDCSHQNNVQXAS-UHFFFAOYSA-N,"InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3",558813,CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2,,
N-desmethylsertraline,SRPXSILJHWNFMK-UHFFFAOYSA-N,"InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2",577181,c1ccc2c(c1)C(CCC2N)c1ccc(c(c1)Cl)Cl,,
3-Hydroxy-2p-methoxyflavone,NOPCFBOJEWSFKO-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3",578729,COc1ccccc1c1c(c(=O)c2ccccc2o1)O,,
NLA-715,OOKATFCTRGAPQX-UHFFFAOYSA-N,"InChI=1S/C6H8ClNOS/c1-4-6(5(9)2-7)10-3-8-4/h3,5,9H,2H2,1H3",581759,Cc1c(C(CCl)O)scn1,,
Sulprofos sulfoxide,CBVUFUJJOXRACG-UHFFFAOYSA-N,"InChI=1S/C12H19O3PS3/c1-4-10-18-16(17,14-5-2)15-11-6-8-12(9-7-11)19(3)13/h6-9H,4-5,10H2,1-3H3",588272,CCCSP(=S)(OCC)Oc1ccc(cc1)S(=O)C,,
MDL,JGQZSBLQHCTAJF-UHFFFAOYSA-N,"InChI=1S/C17H22N2O2/c1-19-9-11(10-20)7-17(21-2)13-4-3-5-14-16(13)12(8-18-14)6-15(17)19/h3-5,8,11,15,18,20H,6-7,9-10H2,1-2H3",597497,CN1CC(CC2(c3cccc4c3c(CC12)c[nH]4)OC)CO,,
3-Methoxy-2-naphthol,SJTNTIRIRIPZDV-UHFFFAOYSA-N,"InChI=1S/C11H10O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7,12H,1H3",599943,COc1cc2ccccc2cc1O,,
"1,3,5-Triazine-2,4-diamine, N-ethyl-6-(methylthio)-",CMKCJDAIKRRBDY-UHFFFAOYSA-N,"InChI=1S/C6H11N5S/c1-3-8-5-9-4(7)10-6(11-5)12-2/h3H2,1-2H3,(H3,7,8,9,10,11)",603744,CCN=c1[nH]c(=N)nc([nH]1)SC,,
"1,3,5-Triazine-2,4-diamine, N-(1-methylethyl)-6-(methylthio)-",PWERJYSEXWGFLB-UHFFFAOYSA-N,"InChI=1S/C7H13N5S/c1-4(2)9-6-10-5(8)11-7(12-6)13-3/h4H,1-3H3,(H3,8,9,10,11,12)",608030,CC(C)N=c1[nH]c(=N)nc([nH]1)SC,,
3-hydroxymethyl mefenamic aci,QBONJEHEDCBRMZ-UHFFFAOYSA-N,"InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)",610738,Cc1c(cccc1Nc1ccccc1C(=O)O)CO,,
hydroxy-methaqualone,GALCYPRSOBYHHW-UHFFFAOYSA-N,"InChI=1S/C16H14N2O2/c1-10-14(8-5-9-15(10)19)18-11(2)17-13-7-4-3-6-12(13)16(18)20/h3-9,19H,1-2H3",619742,Cc1c(cccc1O)n1c(C)nc2ccccc2c1=O,,
N-Desmethylclomipramine,VPIXQGUBUKFLRF-UHFFFAOYSA-N,"InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3",622606,CNCCCN1c2ccccc2CCc2ccc(cc12)Cl,,
Desmethyl dihydrocodeine,IKGNKASQBMZRJL-UHFFFAOYSA-N,"InChI=1S/C17H21NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-12,16,18-19H,3-4,6-8H2,1H3",625501,COc1ccc2CC3C4CCC(C5C4(CCN3)c2c1O5)O,,
M9 (D-703),WLKVZSXOMGNZLB-UHFFFAOYSA-N,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3",625729,CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)O,,
noroxycodone,RIKMCJUNPCRFMW-UHFFFAOYSA-N,"InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3",627285,COc1ccc2CC3C4(CCC(=O)C5C4(CCN3)c2c1O5)O,,
"3,16-Dihydroxyandrost-5-en-17-one",QQIVKFZWLZJXJT-UHFFFAOYSA-N,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3",627623,CC12CCC(CC1=CCC1C2CCC2(C)C1CC(C2=O)O)O,,
6beta - HYDROXYBUDESONIDE,JBVVDXJXIDYDMF-UHFFFAOYSA-N,"InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3",633586,CCCC1OC2CC3C4CC(C5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)CO)O1)O)O,,
3-Hydroxyrutaecarpine,NDJIQTYBQIKAGG-UHFFFAOYSA-N,"InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)18(23)21-8-7-12-11-3-1-2-4-14(11)19-16(12)17(21)20-15/h1-6,9,19,22H,7-8H2",637395,c1ccc2c(c1)c1CCn3c(c1[nH]2)nc1ccc(cc1c3=O)O,,
Cinnamaldehyde,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,637511,c1ccc(cc1)/C=C/C=O,,
Geraniol,GLZPCOQZEFWAFX-JXMROGBWSA-N,"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",637566,CC(=CCC/C(=C/CO)/C)C,,
Sinapinic acid,PCMORTLOPMLEFB-ONEGZZNKSA-N,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",637775,COc1cc(/C=C/C(=O)O)cc(c1O)OC,,
retinal,NCYCYZXNIZJOKI-OVSJKPMPSA-N,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",638015,C/C(=C\C=C\C(=C\C=O)\C)/C=C/C1=C(C)CCCC1(C)C,All-trans-retinal,
"cyclohexene, 4-ethenyl-, (s)-",BBDKZWKEPDTENS-MRVPVSSYSA-N,"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2/t8-/m1/s1",638078,C=C[C@@H]1CC=CCC1,,
2p-Hydroxychalcone,AETKQQBRKSELEL-ZHACJKMWSA-N,"InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+",638276,c1ccc(cc1)/C=C/C(=O)c1ccccc1O,,
(-)-pseudococaine,ZPUCINDJVBIVPJ-LXTVHRRPSA-N,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1",644018,CN1[C@@H]2CC[C@H]1[C@H]([C@@H](C2)OC(=O)c1ccccc1)C(=O)OC,,
sparteine,SLRCCWJSBJZJBV-ZQDZILKHSA-N,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1",644020,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,,
11-Hydroxy-delta-Tetrahydrocannabinol,YCBKSSAWEUDACY-IAGOWNOFSA-N,"InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1",644022,CCCCCc1cc(c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)CO)O,,
(r)-ketamine,YQEZLKZALYSWHR-CYBMUJFWSA-N,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1",644025,CN[C@]1(CCCCC1=O)c1ccccc1Cl,,
Buprenorphine,RMRJXGBAOAMLHD-IHFGGWKQSA-N,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",644073,CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O)OC)O,,
tropisetron,ZNRGQMMCGHDTEI-CLLJXQQHSA-N,"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?",656665,CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c1c[nH]c2ccccc12,,
"(R)-3,4-Methylenedioxymethamphetamine",SHXWCVYOXRDMCX-MRVPVSSYSA-N,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m1/s1",667458,C[C@H](Cc1ccc2c(c1)OCO2)NC,,
doxepin,ODQWQRRAPPTVAG-BOPFTXTBSA-N,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-",667468,CN(C)CC/C=C\1/c2ccccc2COc2ccccc12,,
Doxepin,ODQWQRRAPPTVAG-GZTJUZNOSA-N,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",667477,CN(C)CC/C=C/1\c2ccccc2COc2ccccc12,,
(-)-etodolac,NNYBQONXHNTVIJ-QGZVFWFLSA-N,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1",667528,CCc1cccc2c3CCO[C@](CC)(CC(=O)O)c3[nH]c12,,
ac1ldic9,GKTWGGQPFAXNFI-OAHLLOKOSA-N,"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m1/s1",667556,COC(=O)[C@@H](c1ccccc1Cl)N1CCc2c(ccs2)C1,,
(s)-bupropion,SNPPWIUOZRMYNY-VIFPVBQESA-N,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1",667684,C[C@@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C,,
2-Chloro-N-(2-ethyl-6-methylphenyl)acetamide,SMINYPCTNJDYGK-UHFFFAOYSA-N,"InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14)",670477,CCc1cccc(C)c1N=C(CCl)O,,
"3,3p-Dihydroxyflavone",QZESEGHSLFKZIV-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H",676295,c1ccc2c(c1)c(=O)c(c(c1cccc(c1)O)o2)O,,
3-Hydroxy-3p-methoxyflavone,GYLGASXCHFNKHD-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3",676296,COc1cccc(c1)c1c(c(=O)c2ccccc2o1)O,,
"3,6,4p-Trihydroxyflavone",QUPHEKFURGDWME-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H",676308,c1cc(ccc1c1c(c(=O)c2cc(ccc2o1)O)O)O,,
"2-Amino-3,5-dibromobenzaldehyde",RCPAZWISSAVDEA-UHFFFAOYSA-N,"InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2",688305,c1c(C=O)c(c(cc1Br)Br)N,,
(r)-bupropion,SNPPWIUOZRMYNY-SECBINFHSA-N,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1",688387,C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C,,
7-methoxy-4-trifluoromethylcoumarin,HAZHUELNIGDYQH-UHFFFAOYSA-N,"InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3",688586,COc1ccc2c(cc(=O)oc2c1)C(F)(F)F,,
R-Tolperisone,FSKFPVLPFLJRQB-CQSZACIVSA-N,"InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1",688590,Cc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1,,
"3,6-Dihydroxyfavone",XHLOLFKZCUCROE-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-6-7-12-11(8-10)13(17)14(18)15(19-12)9-4-2-1-3-5-9/h1-8,16,18H",688659,c1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)O)O,,
3-Hydroxy-5-methoxyflavone,WHLQVYWQNZFUPW-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3",688675,COc1cccc2c1c(=O)c(c(c1ccccc1)o2)O,,
3-Hydroxy-6-methoxyflavone,OGURJSOPVFCIOO-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-11-7-8-13-12(9-11)14(17)15(18)16(20-13)10-5-3-2-4-6-10/h2-9,18H,1H3",688676,COc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)O,,
"3-Hydroxy-2p,3p-dimethoxyflavone",KEUIFZDBIBQKJD-UHFFFAOYSA-N,"InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3",688713,COc1cccc(c1OC)c1c(c(=O)c2ccccc2o1)O,,
"3,4p-Dihydroxyfavone",GPGOCTLAUAHUQO-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H",688715,c1ccc2c(c1)c(=O)c(c(c1ccc(cc1)O)o2)O,,
"3-Hydroxy-6,4p-dimethoxyflavone",RIRAMOVDGJDPRU-UHFFFAOYSA-N,"InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-9-12(21-2)7-8-14(13)22-17/h3-9,19H,1-2H3",688858,COc1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)OC)O,,
3-cyano-7-methoxycoumarin,GGAFPIBJPYCFGR-UHFFFAOYSA-N,"InChI=1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3",688917,COc1ccc2cc(C#N)c(=O)oc2c1,,
Caffeic Acid,QAIPRVGONGVQAS-DUXPYHPUSA-N,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",689043,c1cc(c(cc1/C=C/C(=O)O)O)O,,
5-MeO-IPT,QQZJNZJNPDORBO-UHFFFAOYSA-N,"InChI=1S/C14H20N2O/c1-10(2)15-7-6-11-9-16-14-5-4-12(17-3)8-13(11)14/h4-5,8-10,15-16H,6-7H2,1-3H3",707167,CC(C)NCCc1c[nH]c2ccc(cc12)OC,,
1-Cinnamylpiperazine,WGEIOMTZIIOUMA-QPJJXVBHSA-N,"InChI=1S/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2/b7-4+",726896,c1ccc(cc1)/C=C/CN1CCNCC1,,
Isoferulic Acid,QURCVMIEKCOAJU-HWKANZROSA-N,"InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",736186,COc1ccc(/C=C/C(=O)O)cc1O,,
"(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid",JPXPPUOCSLMCHK-CQSZACIVSA-N,"InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)/t14-/m1/s1",748472,CC1=C([C@@H](c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC)C(=O)O,,
decursinol angelate,AGABNGOXUSXQDD-XKGFZTIGSA-N,"InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1",776123,C/C=C(/C)\C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,,
2-cyclohexyl-2-phenylglycolic acid,YTRNSQPXEDGWMR-CQSZACIVSA-N,"InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1",777375,c1ccc(cc1)[C@@](C1CCCCC1)(C(=O)O)O,,
"2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol",QMTYNRYLLIJMHR-UHFFFAOYSA-N,"InChI=1S/C9H16ClN5O/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5-16/h16H,4-5H2,1-3H3,(H2,11,12,13,14,15)",779516,CCN=c1nc(Cl)nc([nH]1)NC(C)(C)CO,,
3-(1-Piperidinylmethyl)phenol,ORGBERFQYFWYGX-UHFFFAOYSA-N,"InChI=1S/C12H17NO/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8,10H2",826974,C1CCN(CC1)Cc1cccc(c1)O,,
7-benzyloxy-4-trifluoromethylcoumarin,WVKLERKKJXUPIK-UHFFFAOYSA-N,"InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2",848780,c1ccc(cc1)COc1ccc2c(cc(=O)oc2c1)C(F)(F)F,,
"6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole",MRMGJMGHPJZSAE-UHFFFAOYSA-N,"InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2",849421,c1cc2c(cc1F)onc2C1CCNCC1,,
"2,3-dichlorophenylpiperazine",UDQMXYJSNNCRAS-UHFFFAOYSA-N,"InChI=1S/C10H12Cl2N2/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h1-3,13H,4-7H2",851833,c1cc(c(c(c1)N1CCNCC1)Cl)Cl,,
trans-isoeugenol,BJIOGJUNALELMI-ONEGZZNKSA-N,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",853433,C/C=C/c1ccc(c(c1)OC)O,,
cotinine,UIKROCXWUNQSPJ-VIFPVBQESA-N,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",854019,CN1[C@@H](CCC1=O)c1cccnc1,,
(S)-Sibutramine,UNAANXDKBXWMLN-INIZCTEOSA-N,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m0/s1",937011,CC(C)C[C@@H](C1(CCC1)c1ccc(cc1)Cl)N(C)C,,
flunarizine,SMANXXCATUTDDT-QPJJXVBHSA-N,"InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+",941361,c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F,,
(r)-(+)-felodipine,RZTAMFZIAATZDJ-HNNXBMFYSA-N,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m0/s1",941699,CCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1Cl)Cl)C(=O)OC)C,,
Zoplicone,GBBSUAFBMRNDJC-MRXNPFEDSA-N,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1",941731,CN1CCN(CC1)C(=O)O[C@@H]1c2c(C(=O)N1c1ccc(cn1)Cl)nccn2,,
(R)-(+)-Rebamipide,ALLWOAVDORUJLA-MRXNPFEDSA-N,"InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m1/s1",969464,c1ccc2c(c1)c(C[C@H](C(=O)O)NC(=O)c1ccc(cc1)Cl)cc(n2)O,,
eszopiclone,GBBSUAFBMRNDJC-INIZCTEOSA-N,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1",969472,CN1CCN(CC1)C(=O)O[C@H]1c2c(C(=O)N1c1ccc(cn1)Cl)nccn2,,
curcumin,VFLDPWHFBUODDF-FCXRPNKRSA-N,"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+",969516,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,,
"1-Propyl-1,3-dihydro-2H-benzimidazol-2-one",YNFLIDHXMNKSQR-UHFFFAOYSA-N,"InChI=1S/C10H12N2O/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,2,7H2,1H3,(H,11,13)",1527023,CCCn1c2ccccc2nc1O,,
cinnarizine,DERZBLKQOCDDDZ-JLHYYAGUSA-N,"InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+",1547484,c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccccc1,,
(s)-fluoxetine,RTHCYVBBDHJXIQ-INIZCTEOSA-N,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1",1548968,CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F,,
(r)-fluoxetine,RTHCYVBBDHJXIQ-MRXNPFEDSA-N,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1",1548970,CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F,,
fluvastatin,FJLGEFLZQAZZCD-JUFISIKESA-N,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1",1548972,CC(C)n1c2ccccc2c(c2ccc(cc2)F)c1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O,,
terbinafine,DOMXUEMWDBAQBQ-WEVVVXLNSA-N,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",1549008,CC(C)(C)C#C/C=C/CN(C)Cc1cccc2ccccc12,,
cis-6-(2-acetylvinylthio)purine,UTZQOKLQPPYAKV-IHWYPQMZSA-N,"InChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)/b3-2-",1560206,CC(=O)/C=C\Sc1c2c([nH]cn2)ncn1,,
zinc02949712,BXGYIRIVTYGQAU-UHFFFAOYSA-N,"InChI=1S/C14H13F3O3/c1-2-3-6-19-9-4-5-10-11(14(15,16)17)8-13(18)20-12(10)7-9/h4-5,7-8H,2-3,6H2,1H3",2267955,CCCCOc1ccc2c(cc(=O)oc2c1)C(F)(F)F,,
tamoxifen,NKANXQFJJICGDU-QPLCGJKRSA-N,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",2733526,CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,,
3-Hydroxy-4-aminopyridine,DBDKLFOUWUHPDW-UHFFFAOYSA-N,"InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)",2762419,c1c[nH]cc(c1=N)O,,
"3-(1-Piperazinyl)-1,2-benzisothiazole",KRDOFMHJLWKXIU-UHFFFAOYSA-N,"InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2",2772144,c1ccc2c(c1)c(ns2)N1CCNCC1,,
ranitidine,VMXUWOKSQNHOCA-UKTHLTGXSA-N,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",3001055,CN/C(=C\N(=O)=O)/NCCSCc1ccc(CN(C)C)o1,,
toremifene,XFCLJVABOIYOMF-QPLCGJKRSA-N,"InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-",3005573,CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c1ccccc1)/c1ccccc1,,
vicriviroc,CNPVJJQCETWNEU-CYFREDJKSA-N,"InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1",3009355,C[C@H]1CN(CCN1[C@@H](COC)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C,,
"4'-Hydroxy-5,6,7,8-tetramethoxyflavone",IECRXMSGDFIOEY-UHFFFAOYSA-N,"InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3",3010100,COc1c2c(=O)cc(c3ccc(cc3)O)oc2c(c(c1OC)OC)OC,"4'-hydroxy-5,6,7,8-tetramethoxyflavone",Tangeretin_T27
4-Hydroxy-propofol,UFWIJKBKROBWTG-UHFFFAOYSA-N,"InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3",3014064,CC(C)c1cc(cc(C(C)C)c1O)O,,
3-Hydroxymonoethyl glycinexylidide,YITCMQBVWIHTTA-UHFFFAOYSA-N,"InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)",3015693,CCNCC(=Nc1c(C)ccc(c1C)O)O,,
4-(Acetylamino)-3-methylbenzoic acid,WCQSEJSRAJSUSS-UHFFFAOYSA-N,"InChI=1S/C10H11NO3/c1-6-5-8(10(13)14)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",3015948,Cc1cc(ccc1N=C(C)O)C(=O)O,,
Dehydronicardipine,GROZWIBBDLLXKU-UHFFFAOYSA-N,"InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3",3017161,Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OCCN(C)Cc1ccccc1)C(=O)OC,,
4-(4-tert-butylphenyl)-4-oxobutanal,OQAOREVBRZVXDS-UHFFFAOYSA-N,"InChI=1S/C18H21NO/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-10,17-19H,11-14H2",3017584,c1ccc(cc1)C(c1ccccc1)OC1CCNCC1,,
2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-hydroxy-1-methylethyl)acetamide,RNRZTRIOAPZEME-UHFFFAOYSA-N,"InChI=1S/C14H20ClNO2/c1-4-12-7-5-6-10(2)14(12)16(11(3)9-17)13(18)8-15/h5-7,11,17H,4,8-9H2,1-3H3",3017607,CCc1cccc(C)c1N(C(C)CO)C(=O)CCl,,
1-Nitroso-2-(3-pyridinyl)-2-pyrrolidinol,XSFLWWFLOHDYKM-UHFFFAOYSA-N,"InChI=1S/C9H11N3O2/c13-9(4-2-6-12(9)11-14)8-3-1-5-10-7-8/h1,3,5,7,13H,2,4,6H2",3017881,c1cc(cnc1)C1(CCCN1N=O)O,,
Norcisapride,OMLDMGPCWMBPAN-UHFFFAOYSA-N,"InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)",3019427,COc1cc(c(cc1C(=NC1CCNCC1OC)O)Cl)N,,
3-(4-fluorophenoxy)propanal,JUKZPSFOMPCDJN-UHFFFAOYSA-N,"InChI=1S/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2",3020239,C(C=O)COc1ccc(cc1)F,,
"Ethanesulfonamide, 2-((((2-chloroethyl)amino)carbonyl)amino)-N,N-dimethyl-",RUIGAHCLEIQCRC-UHFFFAOYSA-N,"InChI=1S/C7H16ClN3O3S/c1-11(2)15(13,14)6-5-10-7(12)9-4-3-8/h3-6H2,1-2H3,(H2,9,10,12)",3021902,CN(C)S(=O)(=O)CCNC(=NCCCl)O,,
"6-MeC-1,2-diol",BDQUGJCOXDENQA-UHFFFAOYSA-N,"InChI=1S/C18H15NO2/c19-16-9-15-11(10-3-1-2-4-13(10)16)5-6-14-12(15)7-8-17(20)18(14)21/h1-9,17-18,20-21H,19H2",3025891,c1ccc2c(c1)c1ccc3c(C=CC(C3O)O)c1cc2N,,
epicatechin metabo5,VYWFHBSBNKNWSB-UHFFFAOYSA-N,"InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2",3028409,c1cc(cc(c1)O)CC1CCC(=O)O1,,
Dezocine,VTMVHDZWSFQSQP-VBNZEHGJSA-N,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1",3033053,C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)O)[C@@H]2N,,
"N-[4-(2,4-dichlorophenoxy)phenyl]hydroxylamine",BUJCMVKZULBFON-UHFFFAOYSA-N,"InChI=1S/C12H9Cl2NO2/c13-8-1-6-12(11(14)7-8)17-10-4-2-9(15-16)3-5-10/h1-7,15-16H",3033634,c1cc(c(cc1Cl)Cl)Oc1ccc(cc1)NO,,
3-Hydroxytamoxifen,ZQZFYGIXNQKOAV-OCEACIFDSA-N,"InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+",3033767,CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1cccc(c1)O)/c1ccccc1,Droloxifene,
Tamoxifen N-oxide,YAASNACECBQAFW-QPLCGJKRSA-N,"InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-",3033895,CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1,,
quinine,LOUPRKONTZGTKE-WZBLMQSHSA-N,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",3034034,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccc(cc12)OC)O,,
N-desmethyltoremifene,WKJKBQYEFAFHCY-IZHYLOQSSA-N,"InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-",3035212,CNCCOc1ccc(cc1)/C(=C(/CCCl)\c1ccccc1)/c1ccccc1,,
Epinephrine sulfate,AELFRHHZGTVYGJ-QMMMGPOBSA-N,"InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1",3035453,CNC[C@@H](c1ccc(c(c1)O)OS(=O)(=O)O)O,,
7-benzyloxyquinoline,SIDLHXXVIBTSJZ-UHFFFAOYSA-N,"InChI=1S/C16H13NO/c1-2-5-13(6-3-1)12-18-15-9-8-14-7-4-10-17-16(14)11-15/h1-11H,12H2",3035604,c1ccc(cc1)COc1ccc2cccnc2c1,,
MeDTC sulfoxide,FQSRGOGWCPXJIN-UHFFFAOYSA-N,"InChI=1S/C6H13NO2S/c1-4-7(5-2)6(8)10(3)9/h4-5H2,1-3H3",3035711,CCN(CC)C(=O)S(=O)C,,
N-Demethyldroloxifene,QPHNKIXIKDPNDI-OCOZRVBESA-N,"InChI=1S/C25H27NO2/c1-3-24(19-8-5-4-6-9-19)25(21-10-7-11-22(27)18-21)20-12-14-23(15-13-20)28-17-16-26-2/h4-15,18,26-27H,3,16-17H2,1-2H3/b25-24+",3035880,CC/C(=C(/c1ccc(cc1)OCCNC)\c1cccc(c1)O)/c1ccccc1,,
N-Desdimethyltamoxifen,MCJKBWHDNUSJLW-VHXPQNKSSA-N,"InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-",3036172,CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN)/c1ccccc1,,
alpha-Hydroxytamoxifen,BPHFBQJMFWCHGH-QPLCGJKRSA-N,"InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-",3036580,CC(/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1)O,,
"3,4-Methylenedioxymethamphetamine",NGBBVGZWCFBOGO-SSDOTTSWSA-N,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m1/s1",3046161,C[C@H](Cc1ccc2c(c1)OCO2)N,(r)-mda,
"3,4-methylenedioxyamphetamine",NGBBVGZWCFBOGO-ZETCQYMHSA-N,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1",3050061,C[C@@H](Cc1ccc2c(c1)OCO2)N,,
5-hydroxydiclofenac,VNQURRWYKFZKJZ-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)",3052566,c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)O)Cl,5-Hydroxy-diclofenac,
"4',5-Dihydroxydiclofenac",DRZFITWJHHNHAD-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)",3052567,c1cc(c(cc1O)CC(=O)O)Nc1c(cc(cc1Cl)O)Cl,"4',5-dihydroxy-diclofenac",
(s)-Norfluoxetine,WIQRCHMSJFFONW-HNNXBMFYSA-N,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1",3058751,c1ccc(cc1)[C@H](CCN)Oc1ccc(cc1)C(F)(F)F,,
ac1mip3e,DMEPDNFRHUGNPT-XMMPIXPASA-N,"InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3/t24-/m1/s1",3075626,CCN(CC)CC#CC(C)(C)OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O,[5-(Diethylamino)-2-methylpent-3-yn-2-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate,
brn 4201400,GZDFOOAFMQSYOV-UHFFFAOYSA-N,"InChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16)",3076831,Cc1nc2c([nH]1)n(CC1CCCCC1)c(=O)n(C)c2=O,,
f ipronil sulfone,LGHZJDKSVUTELU-UHFFFAOYSA-N,"InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2",3078139,c1c(cc(c(c1Cl)n1c(c(c(C#N)n1)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F,,
alpha-Hydroxymetoprolol,OFRYBPCSEMMZHR-AFYYWNPRSA-N,"InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3/t13-,15?/m1/s1",3082567,CC(C)NC[C@H](COc1ccc(cc1)C(COC)O)O,,
Furametpyr,NRTLIYOWLVMQBO-UHFFFAOYSA-N,"InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)",3083543,Cc1c(c(Cl)n(C)n1)C(=Nc1cccc2c1C(C)OC2(C)C)O,,
catechol sulfate,MZPWKJZDOCIALD-UHFFFAOYSA-N,"InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)",3083879,c1ccc(c(c1)O)OS(=O)(=O)O,,
Berberrubine,OEGWOBMNQDATKP-UHFFFAOYSA-O,"InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1",3084288,COc1c2cn3CCc4cc5c(cc4c3cc2ccc1=[O+])OCO5,,
Mianserin N-oxide,VVDXWJOYXVNLLQ-UHFFFAOYSA-N,"InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3",3085244,CN1(=O)CCN2c3ccccc3Cc3ccccc3C2C1,,
N-Didesmethylclomipramine,LHDZEFLZJRLKPT-UHFFFAOYSA-N,"InChI=1S/C17H19ClN2/c18-15-9-8-14-7-6-13-4-1-2-5-16(13)20(11-3-10-19)17(14)12-15/h1-2,4-5,8-9,12H,3,6-7,10-11,19H2",3085253,c1ccc2c(c1)CCc1ccc(cc1N2CCCN)Cl,,
"Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-N-methyl-",SATDQZURIZSSKI-UHFFFAOYSA-N,"InChI=1S/C6H13ClN4O4S/c1-8-16(14,15)5-3-9-6(12)11(10-13)4-2-7/h8H,2-5H2,1H3,(H,9,12)",3086342,CNS(=O)(=O)CCN=C(N(CCCl)N=O)O,,
Quinagolide,GDFGTRDCCWFXTG-ZIFCJYIRSA-N,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1",3086401,CCCN1C[C@H](C[C@@H]2Cc3c(cccc3O)C[C@@H]12)NS(=O)(=O)N(CC)CC,,
Homo-Tienilic Alcohol,UGJUNCJBZLALDV-UHFFFAOYSA-N,"InChI=1S/C14H12Cl2O3S/c15-12-9(14(18)11-3-1-8-20-11)4-5-10(13(12)16)19-7-2-6-17/h1,3-5,8,17H,2,6-7H2",3282572,c1cc(C(=O)c2ccc(c(c2Cl)Cl)OCCCO)sc1,,
"7-[2-(4-Fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid",CZBPKFICAYVHHM-UHFFFAOYSA-N,"InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)",3364534,CC(C)c1c(c(c2ccccc2)c(c2ccc(cc2)F)n1CCC(CC(CC(=O)O)O)O)C(=Nc1ccccc1O)O,,
"7-[2-(4-Fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid",SOZOATLLFFVAPM-UHFFFAOYSA-N,"InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)",3364535,CC(C)c1c(c(c2ccccc2)c(c2ccc(cc2)F)n1CCC(CC(CC(=O)O)O)O)C(=O)Nc1ccc(cc1)O,,
"Cholestane-3,7,12,25-tetrol",NTIXPPFPXLYJCT-UHFFFAOYSA-N,"InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3",3482062,CC(CCCC(C)(C)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(CC1CC3O)O,,
4-nitrocatechol (4NC) ,XJNPNXSISMKQEX-UHFFFAOYSA-N,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",3505109,c1cc(c(cc1N(=O)=O)O)O,,
Trimethylazanium,GETQZCLCWQTVFV-UHFFFAOYSA-O,InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1,3782034,C[NH+](C)C,,
Pyridine N-oxide,DEINLRGVTJVCOS-UHFFFAOYSA-N,"InChI=1S/C5H6NO/c7-6-4-2-1-3-5-6/h1-5,7H/q+1",3877978,c1cc[n+](cc1)O,,
4p-Hydroxy-3-methoxyflavanone,ARFRWVLNDNZOTL-UHFFFAOYSA-N,"InChI=1S/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3",3921635,COC1C(=O)c2ccccc2OC1c1ccc(cc1)O,,
7-ethyl-10-hydroxycamptothecin,FJHBVJOVLFPMQE-UHFFFAOYSA-N,"InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3",4014291,CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)C2(CC)O)c1=O)O,,
"3-Oxo-7a,12a-dihydroxy-5b-cholanic acid",OEKUSRBIIZNLHZ-UHFFFAOYSA-N,"InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)",4046638,CC(CCC(=O)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(=O)CC1CC3O,,
"1-(3,16-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone",ZAKJZPQDUPCXSD-UHFFFAOYSA-N,"InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3",4092289,CC(=O)C1C(CC2C3CC=C4CC(CCC4(C)C3CCC12C)O)O,,
"5-[(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione",OXVFDZYQLGRLCD-UHFFFAOYSA-N,"InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)",4147757,CC(c1ccc(CCOc2ccc(cc2)CC2C(=NC(=O)S2)O)nc1)O,,
"2-Pyrimidinamine, 1,6-dihydro-6-imino-4-(1-piperidinyl)-1-(sulfooxy)-",DHVJQUFZGZOFFY-UHFFFAOYSA-N,"InChI=1S/C9H15N5O4S/c10-7-6-8(13-4-2-1-3-5-13)12-9(11)14(7)18-19(15,16)17/h6,11H,1-5,10H2,(H,15,16,17)",4219798,C1CCN(CC1)c1cc(N)n(c(=N)n1)OS(=O)(=O)O,,
flosequinan,UYGONJYYUKVHDD-UHFFFAOYSA-N,"InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3",4474062,Cn1cc(c(=O)c2ccc(cc12)F)S(=O)C,,
Gypsogenin,QMHCWDVPABYZMC-UHFFFAOYSA-N,"InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)",4483446,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(C=O)C5CCC34C)O)C2C1)C(=O)O,,
Tolcapone,MIQPIUSUKVNLNT-UHFFFAOYSA-N,"InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3",4659569,Cc1ccc(cc1)C(=O)c1cc(c(c(c1)O)O)N(=O)=O,,
Resveratrol 3-O-glucuronide,QWSAYEBSTMCFKY-OTPOQTMVSA-N,"InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1",5273285,C(=C\c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)/c1ccc(cc1)O,,
Fraxetin,HAVWRBANWNTOJX-UHFFFAOYSA-N,"InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3",5273569,COc1cc2ccc(=O)oc2c(c1O)O,,
eupatilin,DRRWBCNQOKKKOL-UHFFFAOYSA-N,"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3",5273755,COc1ccc(cc1OC)c1cc(=O)c2c(cc(c(c2O)OC)O)o1,,
Quercetin,REFJWTPEDVJJIY-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",5280343,c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O)O,,
Bilirubin,BPYKTIZUTYGOLE-IFADSCNNSA-N,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",5280352,C=CC1=C(C)C(=N/C/1=C\c1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O)c(C)c(/C=C\3/C(=C(C=C)C(=N3)O)C)[nH]2)[nH]1)O,,
biochanin a,WUADCCWRTIWANL-UHFFFAOYSA-N,"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",5280373,COc1ccc(cc1)c1coc2cc(cc(c2c1=O)O)O,,
formononetin,HKQYGTCOTHHOMP-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3",5280378,COc1ccc(cc1)c1coc2cc(ccc2c1=O)O,,
Apigenin,KZNIFHPLKGYRTM-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",5280443,c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O)O)O,,
Luteolin,IQPNAANSBPBGFQ-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",5280445,c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O)O)O)O,,
Linoleic acid,OYHQOLUKZRVURQ-HZJYTTRNSA-N,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",5280450,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,,
Quercitrin,OXGUCUVFOIWWQJ-HQBVPOQASA-N,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",5280459,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O,,
Scopoletin,RODXRVNMMDRFIK-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",5280460,COc1cc2ccc(=O)oc2cc1O,,
4-Methylumbelliferone,HSHNITRMYYLLCV-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",5280567,Cc1cc(=O)oc2cc(ccc12)O,,
"6-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",ARBDURHEPGRPSR-LCNKTQGVSA-N,"InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1",5280588,C=CC1=C(C)C(=N/C/1=C\c1c(C)c(CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(Cc2c(CCC(=O)O)c(C)c(/C=C\3/C(=C(C=C)C(=N3)O)C)[nH]2)[nH]1)O,,
Chrysoeriol,SCZVLDHREVKTSH-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",5280666,COc1cc(ccc1O)c1cc(=O)c2c(cc(cc2o1)O)O,,
Vitamin D2,MECHNRXZTMCUDQ-RKHKHRCZSA-N,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",5280793,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](CCC3=C)O)/CCC[C@]12C,,
Kaempferol,IYRMWMYZSQPJKC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",5280863,c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O,4'-Hydroxy-galangin,4'-hydroxy-galangin
harmine,BXNJHAXVSOCGBA-UHFFFAOYSA-N,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",5280953,Cc1c2c(ccn1)c1ccc(cc1[nH]2)OC,,
Genistein,TZBJGXHYKVUXJN-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",5280961,c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O)O,genistein,
(11S)-11-hydroperoxylinoleic acid,PLWDMWAXENHPLY-PDBSFCERSA-N,"InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1",5281026,CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OO,,
montelukast,UCHDWCPVSPXUMX-TZIWLTJVSA-N,"InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1",5281040,CC(C)(c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O,,
olopatadine,JBIMVDZLSHOPLA-LSCVHKIXSA-N,"InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-",5281071,CN(C)CC/C=C\1/c2ccccc2COc2ccc(cc12)CC(=O)O,,
Entacapone,JRURYQJSLYLRLN-BJMVGYQFSA-N,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+",5281081,CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)N(=O)=O)/C#N,,
7-Hydroxycoumarin,ORHBXUUXSCNDEV-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",5281426,c1cc(cc2c1ccc(=O)o2)O,Umbelliferone,
Chrysin,RTIXKCRFFJGDFG-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",5281607,c1ccc(cc1)c1cc(=O)c2c(cc(cc2o1)O)O,,
Datiscetin,WCNLFPKXBGWWDS-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H",5281610,c1ccc(c(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O,,
Resokaempferol,OBWHQJYOOCRPST-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H",5281611,c1cc(ccc1c1c(c(=O)c2ccc(cc2o1)O)O)O,,
Diosmetin,MBNGWHIJMBWFHU-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",5281612,COc1ccc(cc1O)c1cc(=O)c2c(cc(cc2o1)O)O,,
Fisetin,XHEFDIBZLJXQHF-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",5281614,c1cc(c(cc1c1c(c(=O)c2ccc(cc2o1)O)O)O)O,,
galangin,VCCRNZQBSJXYJD-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H",5281616,c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
Isorhamnetin,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",5281654,COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
kaempferide,SQFSKOYWJBQGKQ-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3",5281666,COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
Morin,YXOLAZRVSSWPPT-UHFFFAOYSA-N,"InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H",5281670,c1cc(c(cc1O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
Myricetin,IKMDFBPHZNJCSN-UHFFFAOYSA-N,"InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H",5281672,c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
Rhamnetin,JGUZGNYPMHHYRK-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",5281691,COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)O)O,,
Scutellarein,JVXZRQGOGOXCEC-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H",5281697,c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)O)O)o1)O,,
tamarixetin,FPLMIPQZHHQWHN-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",5281699,COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
Wogonin,XLTFNNCXVBYBSX-UHFFFAOYSA-N,"InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3",5281703,COc1c(cc(c2c(=O)cc(c3ccccc3)oc12)O)O,,
Daidzein,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",5281708,c1cc(ccc1c1coc2cc(ccc2c1=O)O)O,,
Pterostilbene,VLEUZFDZJKSGMX-ONEGZZNKSA-N,"InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+",5281727,COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC,,
riddelliine,SVCNNZDUGWLODJ-RAYFHMIRSA-N,"InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1",5281744,C/C=C\1/CC(=C)[C@](CO)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)O,,
Orobol,IOYHCQBYQJQBSK-UHFFFAOYSA-N,"InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H",5281801,c1cc(c(cc1c1coc2cc(cc(c2c1=O)O)O)O)O,,
Prunetin,KQMVAGISDHMXJJ-UHFFFAOYSA-N,"InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",5281804,COc1cc(c2c(c1)occ(c1ccc(cc1)O)c2=O)O,,
All-trans-retinoyl glucuronide,MTGFYEHKPMOVNE-NEFMKCFNSA-N,"InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1",5281877,C/C(=C\C=C\C(=C\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)\C)/C=C/C1=C(C)CCCC1(C)C,,
valspodar,YJDYDFNKCBANTM-QCWCSKBGSA-N,"InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1",5281884,C/C=C/C[C@@H](C)C(=O)[C@H]1C(=N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C)C(=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O,,
7-Hydroxyflavone,MQGPSCMMNJKMHQ-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H",5281894,c1ccc(cc1)c1cc(=O)c2ccc(cc2o1)O,,
Syringetin,UZMAPBJVXOGOFT-UHFFFAOYSA-N,"InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3",5281953,COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)O)O)O,,
4-Hydroxyestradiol,QOZFCKXEVSGWGS-ZHIYBZGJSA-N,"InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1",5282360,C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O,,
4-Hydroxychalcone,PWWCDTYUYPOAIU-DHZHZOJOSA-N,"InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+",5282361,c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O,,
4p-Hydroxychalcone,UAHGNXFYLAJDIN-IZZDOVSWSA-N,"InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+",5282362,c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O,,
isotretinoin,SHGAZHPCJJPHSC-XFYACQKRSA-N,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-",5282379,C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C,,
(r)-trimipramine,ZSCDBOWYZJWBIY-MRXNPFEDSA-N,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/m1/s1",5282594,C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc12,,
17-Hydroxystearic acid,CKGPXFKOAGKQDN-UHFFFAOYSA-N,"InChI=1S/C18H36O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",5282914,CC(CCCCCCCCCCCCCCCC(=O)O)O,,
20-HETE,NNDIXBJHNLFJJP-DTLRTWKJSA-N,"InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-",5283157,C(=C\C/C=C\CCCCCO)\C/C=C\C/C=C\CCCC(=O)O,,
"5,6-EET",VBQNSZQZRAGRIX-QNEBEIHSSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",5283202,CCCCC/C=C\C/C=C\C/C=C\CC1C(CCCC(=O)O)O1,,
"8,9-EET",DBWQSCSXHFNTMO-TYAUOURKSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-",5283203,CCCCC/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)O)O1,,
"11,12-EET",DXOYQVHGIODESM-KROJNAHFSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-",5283204,CCCCC/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)O)O1,,
"14,15-EET",JBSCUHKPLGKXKH-ILYOTBPNSA-N,"InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-",5283205,CCCCCC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O1,,
6alpha-Hydroxylithocholic acid,DGABKXLVXPYZII-SIBKNCMHSA-N,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1",5283820,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O,,
"3alpha,12beta-dihydroxy-5alpha-cholan-24-oic acid",KXGVEGMKQFWNSR-DNZDVJRKSA-N,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1",5283834,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O,,
"3alpha,7beta,12beta-trihydroxy-5alpha-cholan-24-oic acid",BHQCQFFYRZLCQQ-JWQTVRMOSA-N,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1",5283878,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@@H]3O)O,,
codeine,OROGSEYTTFOCAN-DNJOTXNNSA-N,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",5284371,CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC)O,,
dihydrocodeine,RBOXVHNMENFORY-DNJOTXNNSA-N,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",5284543,CN1CC[C@]23[C@H]4CC[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC)O,,
granisetron,MFWNKCLOYSRHCJ-BTTYYORXSA-N,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+",5284566,CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1c2ccccc2n(C)n1,,
hydrocodone,LLPOLZWFYMWNKH-CMKMFDCUSA-N,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",5284569,CN1CC[C@]23[C@H]4CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC,,
Hydromorphone,WVLOADHCBXTIJK-YNHQPCIGSA-N,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1",5284570,CN1CC[C@]23[C@H]4CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)O,,
oxycodone,BRUQQQPBMZOVGD-XFKAJCMBSA-N,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",5284603,CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC,,
sirolimus,QFJCIRLUMZQUOT-HPLJOQBZSA-N,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42-,43+,44-,46-,47+,51-/m1/s1",5284616,C[C@@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC,,
4'-Hydroxytamoxifen,DODQJNMQWMSYGS-QPLCGJKRSA-N,"InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-",5284643,CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O,,
"AFB1exo 8,9-epoxide",GACWFTLPANAFAK-GVLSTKRJSA-N,"InChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1",5287635,COc1cc2c([C@@H]3[C@H](CO[C@@H]3O2)O)c2c1c1CCC(=O)c1c(=O)o2,,
Flavopiridol,BIIVYFLTOXDAOV-YVEFUNNKSA-N,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1",5287969,CN1CC[C@@H]([C@@H](C1)O)c1c(cc(c2c(=O)cc(c3ccccc3Cl)oc12)O)O,,
Fenretinide,AKJHMTWEGVYYSE-FXILSDISSA-N,"InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+",5288209,C/C(=C\C=C\C(=C\C(=O)Nc1ccc(cc1)O)\C)/C=C/C1=C(C)CCCC1(C)C,,
FYX-051,UBVZQGOVTLIHLH-UHFFFAOYSA-N,"InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)",5288320,c1cnccc1c1nc(c2ccnc(c2)C#N)[nH]n1,,
"S-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)glutathione",VQUXYLXGOSJDJJ-SBPVCVGVSA-N,"InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7?,8-,9-,14?/m0/s1",5288478,C(CC(=N[C@@H](CSC1C(=CC(C=C1N(=O)=O)N(=O)=O)N(=O)=O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N,,
morphine,BQJCRHHNABKAKU-KBQPJGBKSA-N,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",5288826,CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)O,,
gts-21,RPYWXZCFYPVCNQ-RVDMUPIBSA-N,"InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+",5310985,COc1ccc(/C=C/2\CCCN=C2c2cccnc2)c(c1)OC,,
cisapride,DCSUBABJRXZOMT-RBBKRZOGSA-N,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1",5311047,COc1cc(c(cc1C(=N[C@H]1CCN(CCCOc2ccc(cc2)F)C[C@H]1OC)O)Cl)N,,
Dexmedetomidine,CUHVIMMYOGQXCV-NSHDSACASA-N,"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1",5311068,Cc1cccc(c1C)[C@H](C)c1cnc[nH]1,,
domitroban,PWTCIBWRMQFJBC-ZEMKZVSASA-N,"InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1",5312138,C(=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)\CCCC(=O)O,,
Juniperonic acid,JDKIKEYFSJUYJZ-OUJQXAOTSA-N,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,16-15-",5312543,CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)O,,
15-Hydroxy-hexadecanoic acid,WQPQDBIUAFINBH-UHFFFAOYSA-N,"InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)",5312759,CC(CCCCCCCCCCCCCC(=O)O)O,,
17-Hydroxyoleic acid,UMIZOHMCQYCZRX-IHWYPQMZSA-N,"InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/b3-2-",5312772,CC(CCCCCC/C=C\CCCCCCCC(=O)O)O,,
18-Hydroxyoleic acid,LQUHZVLTTWMBTO-UPHRSURJSA-N,"InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1-",5312773,C(=C\CCCCCCCC(=O)O)\CCCCCCCCO,,
Bisdemethoxycurcumin,PREBVFJICNPEKM-YDWXAUTNSA-N,"InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+",5315472,c1cc(ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(cc1)O)O,,
Cinnamyl alcohol,OOCCDEMITAIZTP-QPJJXVBHSA-N,"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",5315892,c1ccc(cc1)/C=C/CO,,
6-Methoxyluteolin,FHHSEFRSDKWJKJ-UHFFFAOYSA-N,"InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3",5317284,COc1c(cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c1O)O,,
Glycitein,DXYUAIFZCFRPTH-UHFFFAOYSA-N,"InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",5317750,COc1cc2c(cc1O)occ(c1ccc(cc1)O)c2=O,,
OROBOL,ZDLYNMZEAFURQY-UHFFFAOYSA-N,"InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3",5318041,COc1c2c(=O)cc(c3ccc(c(c3)O)O)oc2c(c(c1OC)OC)OC,,
Oroxylin A,LKOJGSWUMISDOF-UHFFFAOYSA-N,"InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3",5320315,COc1c(cc2c(c(=O)cc(c3ccccc3)o2)c1O)O,,
7-Hydroxy-4p-methoxyflavone,SQVXWIUVAILQRH-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3",5320693,COc1ccc(cc1)c1cc(=O)c2ccc(cc2o1)O,,
"5,7,2p-Trihydroxyflavone",OFYPDAKTVZXXPC-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H",5322064,c1ccc(c(c1)c1cc(=O)c2c(cc(cc2o1)O)O)O,,
"7,3p,4p-Trihydroxyflavone",PVFGJHYLIHMCQD-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H",5322065,c1cc(c(cc1c1cc(=O)c2ccc(cc2o1)O)O)O,,
(E)-2-Butenedial,JGEMYUOFGVHXKV-UPHRSURJSA-N,InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-,5323604,C(=C\C=O)\C=O,,
fluvoxamine,CJOFXWAVKWHTFT-XSFVSMFZSA-N,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",5324346,COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F,,
Tyrphostin B42,TUCIOBMMDDOEMM-RIYZIHGNSA-N,"InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+",5328779,c1ccc(cc1)CN=C(/C(=C/c1ccc(c(c1)O)O)/C#N)O,,
TSU-68,NHFDRBXTEDBWCZ-ZROIWOOFSA-N,"InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-",5329099,Cc1c(CCC(=O)O)c(C)[nH]c1/C=C\1/c2ccccc2N=C1O,,
Combretastatin A4,HVXBOLULGPECHP-WAYWQWQTSA-N,"InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-",5351344,COc1ccc(/C=C\c2cc(c(c(c2)OC)OC)OC)cc1O,,
"6,7-Dihydroxyflavone",GSAOUZGPXSGVRS-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H",5353357,c1ccc(cc1)c1cc(=O)c2cc(c(cc2o1)O)O,,
Nordoxepin,HVKCEFHNSNZIHO-YBEGLDIGSA-N,"InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-",5353833,CNCC/C=C\1/c2ccccc2COc2ccccc12,,
Isoleukotoxin,CCPPLLJZDQAOHD-FLIBITNWSA-N,"InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-",5356421,CCCCCC1C(C/C=C\CCCCCCCC(=O)O)O1,,
ethylmorphine,OGDVEMNWJVYAJL-LEPYJNQMSA-N,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",5359271,CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@@H]([C@H]5[C@]4(CCN3C)c2c1O5)O,,
Dihydromorphine,IJVCSMSMFSCRME-KBQPJGBKSA-N,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",5359421,CN1CC[C@]23[C@H]4CC[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)O,,
dextromethorphan,MKXZASYAUGDDCJ-NJAFHUGGSA-N,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1",5360696,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(cc31)OC,,
Dextrorphan,JAQUASYNZVUNQP-PVAVHDDUSA-N,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1",5360697,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(cc31)O,,
indinavir,CBVCZFGXHXORBI-PXQQMZJSSA-N,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1",5362440,CC(C)(C)N=C([C@@H]1CN(CCN1C[C@H](C[C@@H](Cc1ccccc1)C(=N[C@H]1c2ccccc2C[C@H]1O)O)O)Cc1cccnc1)O,,
"5,6-Epoxy-retinoic acid",KEEHJLBAOLGBJZ-WEDZBJJJSA-N,"InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+",5363137,C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C12C(C)(C)CCCC1(C)O2,,
linoleyl alcohol,JXNPEDYJTDQORS-HZJYTTRNSA-N,"InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-",5365682,CCCCC/C=C\C/C=C\CCCCCCCCO,,
2-Hydroxychalcone,UDOOPSJCRMKSGL-ZHACJKMWSA-N,"InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+",5367146,c1ccc(cc1)C(=O)/C=C/c1ccccc1O,,
7-Hydroxy-4-trifluoromethylcourmarin,CCKWMCUOHJAVOL-UHFFFAOYSA-N,"InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H",5375667,c1cc2c(cc(=O)oc2cc1O)C(F)(F)F,HFC,7-Hydroxy-4-(trifluoromethyl)chromen-2-one
7-Hydroxyisoflavone,WMKOZARWBMFKAS-UHFFFAOYSA-N,"InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H",5376891,c1ccc(cc1)c1coc2cc(ccc2c1=O)O,,
7-Hydroxy-3p-methoxyflavone,IDNRUSTZBHNIHZ-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-16-14(18)12-8-7-11(17)9-13(12)20-15(16)10-5-3-2-4-6-10/h2-9,17H,1H3",5377778,COc1c(=O)c2ccc(cc2oc1c1ccccc1)O,,
"3,7-Dihydroxy-3p,4p-dimethoxyflavone",LTSJJOKAWSCMBC-UHFFFAOYSA-N,"InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3",5378832,COc1ccc(cc1OC)c1c(c(=O)c2ccc(cc2o1)O)O,,
Jaceosidine,GLAAQZFBFGEBPS-UHFFFAOYSA-N,"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3",5379096,COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2O)OC)O)o1,,
"5,7-Dihydroxy-3p,4p,5p-trimethoxyflavone",CPCPHNWWTJLXKQ-UHFFFAOYSA-N,"InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3",5379265,COc1cc(cc(c1OC)OC)c1cc(=O)c2c(cc(cc2o1)O)O,,
"3,4p-Dimethoxy-5,7,3p-trihydroxyflavone",ZSPZNFOLWQEVQJ-UHFFFAOYSA-N,"InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3",5380905,COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC,,
"7,3p-Dihydroxyflavone",DYARIVMCYYQNNQ-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H",5391140,c1cc(cc(c1)O)c1cc(=O)c2ccc(cc2o1)O,,
"7,2p-Dihydroxyflavone",NUGPQONICGTVNA-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H",5391149,c1ccc(c(c1)c1cc(=O)c2ccc(cc2o1)O)O,,
7-Hydroxy-2p-methoxyflavone,PFEQKIBOPJQNBI-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-14-5-3-2-4-12(14)16-9-13(18)11-7-6-10(17)8-15(11)20-16/h2-9,17H,1H3",5391150,COc1ccccc1c1cc(=O)c2ccc(cc2o1)O,,
7-Hydroxy-3-methylflavone,SUNCCQBNDWHMPR-UHFFFAOYSA-N,"InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3",5391151,Cc1c(=O)c2ccc(cc2oc1c1ccccc1)O,,
"3,5-Dihydroxyflavone",QHYWQIVTVQAKQF-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H",5393151,c1ccc(cc1)c1c(c(=O)c2c(cccc2o1)O)O,,
"3,7-Dihydroxyfavone",UWQJWDYDYIJWKY-UHFFFAOYSA-N,"InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H",5393152,c1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)O)O,,
"6,7,3p-Trihydroxflavone",YLQLFNHURAYJDR-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H",5393155,c1cc(cc(c1)O)c1cc(=O)c2cc(c(cc2o1)O)O,,
7-Hydoxy-5-methylflavone,QGHXBJKZPBTQQL-UHFFFAOYSA-N,"InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3",5393156,Cc1cc(cc2c1c(=O)cc(c1ccccc1)o2)O,,
"3,7,3p-Trihydroxyflavone",PSGKFXVPVUNGDT-UHFFFAOYSA-N,"InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-5-4-10(17)7-12(11)20-15/h1-7,16-17,19H",5393165,c1cc(cc(c1)O)c1c(c(=O)c2ccc(cc2o1)O)O,,
3-Cyano-7-hydroxycoumarin,IJQYTHQDUDCJEQ-UHFFFAOYSA-N,"InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H",5393173,c1cc(cc2c1cc(C#N)c(=O)o2)O,,
"3,4-Diphenyl-7-hydroxycoumarin",AABUKWVVUWBZCS-UHFFFAOYSA-N,"InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H",5393175,c1ccc(cc1)c1c2ccc(cc2oc(=O)c1c1ccccc1)O,,
4-(Chloromethyl)-7-hydroxychromen-2-one,TXSLBPGPBNGHRW-UHFFFAOYSA-N,"InChI=1S/C10H7ClO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5H2",5398846,c1cc2c(cc(=O)oc2cc1O)CCl,,
7-Hydroxychromone,WVJCRTSTRGRJJT-UHFFFAOYSA-N,"InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H",5409279,c1cc2c(=O)ccoc2cc1O,,
3-Hydroxymorphinan,IYNWSQDZXMGGGI-NUEKZKHPSA-N,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1",5463854,C1CC[C@@]23CCN[C@H](Cc4ccc(cc34)O)[C@@H]2C1,,
Jaceidin,XUWTZJRCCPNNJR-UHFFFAOYSA-N,"InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3",5464461,COc1cc(ccc1O)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC,,
Demethoxycurcumin,HJTVQHVGMGKONQ-LUZURFALSA-N,"InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+",5469424,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O,,
O-demethyl curcumin,FFRFJIZJLZXEJX-YPCIICBESA-N,"InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+",5469426,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O,,
Geraldol,WRFQRUBJBPLPAM-UHFFFAOYSA-N,"InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3",5482101,COc1cc(ccc1O)c1c(c(=O)c2ccc(cc2o1)O)O,,
Harmol glucuronide,CDBONOOLMKZYJF-PDHYLSHYSA-N,"InChI=1S/C18H18N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-6,13-16,18,20-23H,1H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1",5488285,Cc1c2c(ccn1)c1ccc(cc1[nH]2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Harmol sulfate,XOPVDDSGVTVABP-UHFFFAOYSA-N,"InChI=1S/C12H10N2O4S/c1-7-12-10(4-5-13-7)9-3-2-8(6-11(9)14-12)18-19(15,16)17/h2-6,14H,1H3,(H,15,16,17)",5488302,Cc1c2c(ccn1)c1ccc(cc1[nH]2)OS(=O)(=O)O,,
Luteolin-7-glucuronide,VSUOKLTVXQRUSG-DAZJWRSOSA-N,"InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1",5488307,c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O)O,,
tozasertib,GCIKSSRWRFVXBI-UHFFFAOYSA-N,"InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)",5494449,Cc1cc(=Nc2cc(nc(n2)Sc2ccc(cc2)NC(=O)C2CC2)N2CCN(C)CC2)[nH][nH]1,,
guanabenz,WDZVGELJXXEGPV-YIXHJXPBSA-N,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+",5702063,c1cc(c(/C=N/NC(=N)N)c(c1)Cl)Cl,,
4-Hydroxyretinol,IOELQUUUYMBPSA-RMWYGNQTSA-N,"InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+",6080476,C/C(=C\C=C\C(=C\CO)\C)/C=C/C1=C(C)C(CCC1(C)C)O,,
(s)-tomoxetine,VHGCDTVCOLNTBX-KRWDZBQOSA-N,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m0/s1",6093336,Cc1ccccc1O[C@@H](CCNC)c1ccccc1,,
"[(3R,6R)-6-(methylamino)-4,4-diphenylheptan-3-yl] acetate",VWCUGCYZZGRKEE-DYESRHJHSA-N,"InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m1/s1",6101785,CC[C@H](C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1)OC(=O)C,,
senecionine N-oxide,PLGBHVNNYDZWGZ-UUILKARUSA-N,"InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+",6104648,C/C=C/1\CC(C)C(C)(C(=O)OCC2=CCN3(=O)CCC(C23)OC1=O)O,,
Proguanil,SSOLNOMRVKKSON-UHFFFAOYSA-N,"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",6178111,CC(C)NC(=N)NC(=N)Nc1ccc(cc1)Cl,,
Leukotoxin,FBUKMFOXMZRGRB-YFHOEESVSA-N,"InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-",6246154,CCCCC/C=C\CC1C(CCCCCCCC(=O)O)O1,,
"3,7-Dihydroxy-3p,4p,5p-trimethoxyflavone",NJNGYVOYOVPWBB-UHFFFAOYSA-N,"InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3",6250403,COc1cc(cc(c1OC)OC)c1c(c(=O)c2ccc(cc2o1)O)O,,
alilusem,QQCSUWGQBREWRO-XDJHFCHBSA-N,"InChI=1S/C17H15ClN2O5S/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20/h2-7,10H,8-9H2,1H3,(H,22,23,24)/b19-15+",6338015,Cc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)O)/c2ccc(cc12)Cl,,
N-Desmethyltamoxifen,NYDCDZSEEAUOHN-IZHYLOQSSA-N,"InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-",6378383,CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1,,
E-10-Hydroxy-nortriptyline,VAGXZGJKNUNLHK-WJDWOHSUSA-N,"InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11-",6420504,CNCC/C=C\1/c2ccccc2CC(c2ccccc12)O,,
E-10-Hydroxy-amitriptyline,GHWBJXOKAFHZAI-ATVHPVEESA-N,"InChI=1S/C20H23NO/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19/h3-6,8-12,20,22H,7,13-14H2,1-2H3/b17-12-",6420900,CN(C)CC/C=C\1/c2ccccc2CC(c2ccccc12)O,,
"Ezlopitant, dehydro-",CVTMENNEXOZZEZ-UHFFFAOYSA-N,"InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3",6426122,C=C(C)c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC,,
"Ezlopitant, hydroxy-",FBOIFJGFNUAMIT-UHFFFAOYSA-N,"InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3",6426129,CC(C)(c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC)O,,
Hydroxy Bosentan,FAJQMBCLPZWTQJ-UHFFFAOYSA-N,"InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)",6426755,CC(C)(CO)c1ccc(cc1)S(=O)(=O)Nc1c(c(nc(c2ncccn2)n1)OCCO)Oc1ccccc1OC,,
"4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-[2,2-]bipyrimidinyl-4-yl]-benzenesulfonamide",STTLKJGYAWXIPP-UHFFFAOYSA-N,"InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)",6426756,CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1c(c(nc(c2ncccn2)n1)OCCO)Oc1ccccc1O,,
L-775606,ZUTQCPBDRJBADG-UHFFFAOYSA-N,"InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2",6426760,c1cc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)n3cnnc3)CC2)cc(c1)F,,
p-Cymen-8-en-3-ol,IHWFPRKZRRGTTI-UHFFFAOYSA-N,"InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3",6429037,C=C(C)c1ccc(C)cc1O,,
Tetrahydrodaidzein,YOSDNAMJVOLJKI-UHFFFAOYSA-N,"InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2",6430026,c1cc(ccc1C1COc2cc(ccc2C1O)O)O,,
Pranidipine,XTFPDGZNWTZCMF-DHZHZOJONA-N,"InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+",6436048,CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC/C=C/c1ccccc1)C(=O)OC,,
9-cis-retinal,NCYCYZXNIZJOKI-MKOSUFFBSA-N,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+",6436082,C/C(=C/C=C/C(=C/C=O)/C)/C=C/C1=C(C)CCCC1(C)C,,
Oxeclosporin,XZDDMPMZGYEESG-VNHFGJPGSA-N,"InChI=1S/C64H115N11O14/c1-24-26-27-42(15)54(78)53-58(82)66-44(25-2)59(83)69(17)34-50(77)70(18)46(30-36(3)4)57(81)68-51(40(11)12)63(87)71(19)47(31-37(5)6)56(80)65-43(16)55(79)67-45(35-89-29-28-76)60(84)72(20)48(32-38(7)8)61(85)73(21)49(33-39(9)10)62(86)74(22)52(41(13)14)64(88)75(53)23/h24,26,36-49,51-54,76,78H,25,27-35H2,1-23H3,(H,65,80)(H,66,82)(H,67,79)(H,68,81)/b26-24+/t42-,43+,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-/m1/s1",6436153,C/C=C/C[C@@H](C)[C@H]([C@H]1C(=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C)C(=N[C@H](COCCO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O,,
Cyclosporine metabolite M21,MIIRLHRXLLVIMF-SHHOIMCASA-N,"InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-55(78)65-42(25-2)57(80)67(18)32-47(73)64-43(28-33(3)4)53(76)66-48(37(11)12)60(83)68(19)44(29-34(5)6)54(77)62-40(16)52(75)63-41(17)56(79)69(20)45(30-35(7)8)58(81)70(21)46(31-36(9)10)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+",6436407,C/C=C/CC(C)C(C1C(=NC(CC)C(=O)N(C)CC(=NC(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O)O)O)O)O)O,,
4-Hydroxyretinoic acid,KGUMXGDKXYTTEY-FRCNGJHJSA-N,"InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+",6438629,C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)C(CCC1(C)C)O,,
p-Hydroxyflunarizine,BORXUYRMIOAMIE-OWOJBTEDSA-N,"InChI=1S/C26H26F2N2O/c27-23-9-5-21(6-10-23)26(22-7-11-24(28)12-8-22)30-18-16-29(17-19-30)15-1-2-20-3-13-25(31)14-4-20/h1-14,26,31H,15-19H2/b2-1+",6438877,C(=C\c1ccc(cc1)O)/CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F,,
everolimus,HKVAMNSJSFKALM-GKUWKFKPSA-N,"InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12-,33-17+,37-27-/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44-,45+,46-,48-,49+,53-/m1/s1",6442177,C[C@@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)OCCO)(O)O2)OC,,
Mycophenolic acid glucuronide,BYFGTSAYQQIUCN-HGIHDBQLSA-N,"InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+/t15-,16-,17+,20-,23+/m0/s1",6442661,C/C(=C\Cc1c(c(C)c2COC(=O)c2c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)/CCC(=O)O,,
tentoxin,SIIRBDOFKDACOK-YQMBXKBSSA-N,"InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1",6442695,CC(C)C[C@H]1C(=O)N(C)/C(=C/c2ccccc2)/C(=NCC(=O)N(C)[C@@H](C)C(=N1)O)O,,
16-HETE,JEKNPVYFNMZRJG-UFINWASNSA-N,"InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-",6442739,CCCCC(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O,,
17-HETE,OPPIPPRXLIDJKN-JPURVOHMSA-N,"InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-",6442740,CCCC(C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O,,
18-HETE,PPCHNRUZQWLEMF-XBOCNYGYSA-N,"InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-",6442778,CCC(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O,,
13-hydroxyoctadecadienoic acid,HNICUWMFWZBIFP-IRQZEAMPSA-N,"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1",6443013,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O,,
N-Desmethylterbinafine,IZJZLXQHMWUCIC-XBXARRHUSA-N,"InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+",6443233,CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12,,
Vitamin D2 3-glucuronide,NLCXHIGBBJLZMX-HLQYQDSBSA-N,"InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1",6443809,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2/C(=C/C=C/3\CC(CCC3=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)/CCC[C@]12C,,
25-Hydroxyvitamin D2-25-glucuronide,MWEHQOJAQKGFMP-JJVXHKTJSA-N,"InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24?,25-,26?,27+,28+,29-,30+,32+,34-/m1/s1",6444033,C=C1CCC(C/C/1=C/C=C/1\CCC[C@]2(C)[C@H](CCC12)[C@H](C)/C=C/[C@H](C)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
Gavestinel,WZBNEZWCNKUOSM-VOTSOKGWSA-N,"InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+",6450546,c1ccc(cc1)N=C(/C=C/c1c2c(cc(cc2[nH]c1C(=O)O)Cl)Cl)O,,
indiplon,CBIAWPMZSFFRGN-UHFFFAOYSA-N,"InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3",6450813,CC(=O)N(C)c1cccc(c1)c1ccnc2c(cnn12)C(=O)c1cccs1,,
(s)-mephobarbital,ALARQZQTBTVLJV-ZDUSSCGKSA-N,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/t13-/m0/s1",6451435,CC[C@]1(c2ccccc2)C(=NC(=O)N(C)C1=O)O,,
"4,4-²-Dichloro-3-biphenylol",YIRDONCMEBQOJP-UHFFFAOYSA-N,"InChI=1S/C12H8Cl2O/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7,15H",6452830,c1cc(ccc1c1ccc(c(c1)O)Cl)Cl,,
"(1,1'-Biphenyl)-3-ol, 2,2',4,4',5,5'-hexachloro-",ZVJPNYXNOYRCIJ-UHFFFAOYSA-N,"InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H",6452977,c1c(c2cc(c(c(c2Cl)O)Cl)Cl)c(cc(c1Cl)Cl)Cl,,
3-Phenoxybenzoic acid glucuronide,AREJRLCRWVGGGN-NAHJCDBISA-N,"InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)27-19(15(13)22)28-18(25)10-5-4-8-12(9-10)26-11-6-2-1-3-7-11/h1-9,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19-/m0/s1",6453558,c1ccc(cc1)Oc1cccc(c1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"2,2',4',5,5'-pentachloro-[1,1'-biphenyl]-4-ol",AVHHNFHLLZCWFH-UHFFFAOYSA-N,"InChI=1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H",6453821,c1c(c2cc(c(cc2Cl)O)Cl)c(cc(c1Cl)Cl)Cl,,
"2-Pyrrolidinol, 1-nitroso-",KCYALJYRNPZWCX-UHFFFAOYSA-N,"InChI=1S/C4H8N2O2/c7-4-2-1-3-6(4)5-8/h4,7H,1-3H2",6455187,C1CC(N(C1)N=O)O,,
4'-Hydroxy-deltamethrin,RLMJIYYRLVNAOJ-NSHGMRRFSA-N,"InChI=1S/C22H19Br2NO4/c1-22(2)17(11-19(23)24)20(22)21(27)29-18(12-25)13-4-3-5-16(10-13)28-15-8-6-14(26)7-9-15/h3-11,17-18,20,26H,1-2H3/t17-,18+,20-/m0/s1",6455385,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccc(cc1)O,,
18-Hydroxyretinoic acid,XSJOIRFEYHJNAW-FCKHSPHMSA-N,"InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+",6506224,C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(CCCC1(C)C)CO,,
"(2s,5s)-troglitazone",GXPHKUHSUJUWKP-CYFREDJKSA-N,"InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m0/s1",6518172,Cc1c(C)c2c(CC[C@@](C)(COc3ccc(cc3)C[C@H]3C(=NC(=O)S3)O)O2)c(C)c1O,,
Nirvanol,UDTWZFJEMMUFLC-NSHDSACASA-N,"InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)/t11-/m0/s1",6540813,CC[C@]1(c2ccccc2)C(=NC(=N1)O)O,,
(-)-ethosuximide,HAPOVYFOVVWLRS-SSDOTTSWSA-N,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1",6603844,CC[C@]1(C)CC(=NC1=O)O,,
3-methoxymorphinan,ILNSWVUXAPSPEH-PVAVHDDUSA-N,"InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1",6603912,COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3)c2c1,,
terfenadine,GUGOEEXESWIERI-PMERELPUSA-N,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/t30-/m0/s1",6604035,CC(C)(C)c1ccc(cc1)[C@H](CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O,,
Flecainide,DJBNUMBKLMJRSA-LDGXTIHJNA-N,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m0/s1",6604414,C1CCN[C@@H](C1)CN=C(c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F)O,,
(+)-bisoprolol,VHYCDWMUTMEGQY-QGZVFWFLSA-N,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m1/s1",6604464,CC(C)NC[C@H](COc1ccc(cc1)COCCOC(C)C)O,,
"Lopinavir, D-valine diastereomer-",KJHKTHWMRKYKJE-UQJYGFKOSA-N,"InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34+/m0/s1",6850809,CC(C)[C@H](C(=N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)N=C(COc1c(C)cccc1C)O)O)O)N1CCCN=C1O,abt_378,
Artesunate,FIHJKUPKCHIPAT-AHIGJZGOSA-N,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1",6917864,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4,,
Tirilazad Mesylate,NTRLSGIBUFLYST-VFTWSTDHSA-N,"InChI=1S/C38H52N6O2.CH4O3S.H2O/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44;1-5(2,3)4;/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3;1H3,(H,2,3,4);1H2/t26-,29-,31+,35-,37+,38+;;/m1../s1",6918013,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1.CS(=O)(=O)O.O,,
zatosetron,SPKBYQZELVEOLL-QDMKHBRRSA-N,"InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13?,14-,15+",6918154,CC1(C)Cc2cc(cc(c2O1)C(=NC1C[C@@H]2CC[C@H](C1)N2C)O)Cl,,
brostallicin,RXOVOXFAAGIKDQ-UHFFFAOYSA-N,"InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)",6918408,C=C(C(=Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(=N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1)O)Br,,
Indacaterol,QZZUEBNBZAPZLX-QFIPXVFZSA-N,"InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1",6918554,CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(n2)O)O)O,,
bms_275183,AHXICHPPXIGCBN-AQYLXIGCSA-N,"InChI=1S/C43H59NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h13-17,24-26,28-31,33,46-47,53H,18-20H2,1-12H3,(H,44,51)/t24-,25-,26+,28+,29+,30-,31+,33-,41+,42-,43+/m0/s1",6918594,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](C(C)(C)C)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)OC)O)OC(=O)C,,
4-acetylaminobenzoate,QCXJEYYXVJIFCE-UHFFFAOYSA-M,"InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1",6918889,CC(=Nc1ccc(cc1)C(=O)O)[O-],,
ac1ocg1j,OEHAYUOVELTAPG-VIFPVBQESA-N,"InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1",6918906,C[C@@H](Cc1ccccc1OC)NC,,
pimobendan,GLBJJMFZWDBELO-NSHDSACASA-N,"InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)/t11-/m0/s1",6918916,C[C@H]1CC(=NN=C1c1ccc2c(c1)nc(c1ccc(cc1)OC)[nH]2)O,,
Pefloxacin,FHFYDNQZQSQIAI-UHFFFAOYSA-N,"InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)",6919009,CCn1cc(c(=O)c2cc(c(cc12)N1CCN(C)CC1)F)C(=O)O,pefloxacin,
(R)-1-(4-Methoxyphenyl)propan-2-amine,NEGYEDYHPHMHGK-MRVPVSSYSA-N,"InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1",6951129,C[C@H](Cc1ccc(cc1)OC)N,,
(s)-hexobarbital,UYXAWHWODHRRMR-LBPRGKRZSA-N,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m0/s1",7036944,C[C@]1(C2=CCCCC2)C(=NC(=O)N(C)C1=O)O,,
zinc8660420,JUVIOZPCNVVQFO-MAODMQOUSA-N,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21-/m1/s1",7057975,C=C(C)[C@H]1Cc2c(ccc3C(=O)[C@@H]4c5cc(c(cc5OC[C@H]4Oc23)OC)OC)O1,,
(2r)-1-(2-methoxyphenyl)propan-2-amine,VBAHFEPKESUPDE-MRVPVSSYSA-N,"InChI=1S/C10H15NO/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1",7432381,C[C@H](Cc1ccccc1OC)N,,
4-[(Dimethylamino)methyl]-7-hydroxychromen-2-one,KKITYPITUYVFAA-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-13(2)7-8-5-12(15)16-11-6-9(14)3-4-10(8)11/h3-6,14H,7H2,1-2H3",8481465,CN(C)Cc1cc(=O)oc2cc(ccc12)O,,
4-(Aminomethyl)-7-methoxycoumarin,JTWMBPZRYBLNNG-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6,12H2,1H3",8758226,COc1ccc2c(cc(=O)oc2c1)CN,MAMC,"2H-1-Benzopyran-2-one, 4-(aminomethyl)-7-methoxy-"
4-[(dimethylamino)methyl]-7-methoxychromen-2-one,LXMHUJTYIQLCAN-UHFFFAOYSA-N,"InChI=1S/C13H15NO3/c1-14(2)8-9-6-13(15)17-12-7-10(16-3)4-5-11(9)12/h4-7H,8H2,1-3H3",8931830,CN(C)Cc1cc(=O)oc2cc(ccc12)OC,,
4-Methylaminomethyl-7-methoxycoumarin,GWMGUFTYUOYYQV-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3",8931837,CNCc1cc(=O)oc2cc(ccc12)OC,4-methylaminomethyl-7-methoxycoumarin,
"Phenanthrene-1,2-diol",HNMUTKMLCMUDSB-UHFFFAOYSA-N,"InChI=1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H",9543118,c1ccc2c(c1)ccc1c2ccc(c1O)O,,
l-cyclophosphamide,CMSMOCZEIVJLDB-CQSZACIVSA-N,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1",9554282,C1CN[P@](=O)(N(CCCl)CCCl)OC1,,
Guanoxabenz,QKIQJNNDIWGVEH-UUILKARUSA-N,"InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/b12-4+",9567831,c1cc(c(/C=N/NC(=N)NO)c(c1)Cl)Cl,,
esomeprazole,SUBDBMMJDZJVOS-DEOSSOPVSA-N,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1",9568614,Cc1cnc(C[S@](=O)c2nc3ccc(cc3[nH]2)OC)c(C)c1OC,,
Azimilide,MREBEPTUUMTTIA-PCLIKHOPSA-N,"InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+",9571004,CN1CCN(CCCCN2C(=O)CN(C2=O)/N=C/c2ccc(c3ccc(cc3)Cl)o2)CC1,,
L-trofosfamide,UMKFEPPTGMDVMI-QGZVFWFLSA-N,"InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2/t17-/m1/s1",9576167,C1CN(CCCl)[P@](=O)(N(CCCl)CCCl)OC1,Ifosfamide,
lansoprazole,MJIHNNLFOKEZEW-RUZDIDTESA-N,"InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)",9578005,Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F,,
l-ifosfamide,HOMGKSMUEGBAAB-CQSZACIVSA-N,"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/t14-/m1/s1",9588020,C1CN(CCCl)[P@@](=O)(NCCCl)OC1,,
PNU-96391,GZVBVBMMNFIXGE-CQSZACIVSA-N,"InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1",9795741,CCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)C,,
"1-Methyl-10-alpha-methoxy-9,10-dihydrolysergol",LVXVIPZBNJSUKL-NJAPINKUSA-N,"InChI=1S/C18H24N2O2/c1-19-10-13-7-16-18(22-3,8-12(11-21)9-20(16)2)14-5-4-6-15(19)17(13)14/h4-6,10,12,16,21H,7-9,11H2,1-3H3/t12-,16-,18+/m1/s1",9796365,Cn1cc2C[C@@H]3[C@](C[C@H](CN3C)CO)(c3cccc1c23)OC,,
JNJ-10198409,ZDNURMVOKAERHZ-UHFFFAOYSA-N,"InChI=1S/C18H16FN3O2/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22)",9797370,COc1cc2Cc3c(c2cc1OC)[nH][nH]c3=Nc1cccc(c1)F,,
(r)-Norfluoxetine,WIQRCHMSJFFONW-OAHLLOKOSA-N,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1",9797657,c1ccc(cc1)[C@@H](CCN)Oc1ccc(cc1)C(F)(F)F,,
5-Hydroxylansoprazole,IDCLTMRSSAXUNY-UHFFFAOYSA-N,"InChI=1S/C16H14F3N3O3S/c1-9-13(20-5-4-14(9)25-8-16(17,18)19)7-26(24)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)",9800271,Cc1c(CS(=O)c2nc3ccc(cc3[nH]2)O)nccc1OCC(F)(F)F,,
losartan carboxaldehyde,FQZSMTSTFMNWQF-UHFFFAOYSA-N,"InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)",9802264,CCCCc1nc(c(C=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl,,
DRF_4367,MVZNVBXATDCMMJ-UHFFFAOYSA-N,"InChI=1S/C18H16F3N3O4S/c1-28-14-5-2-11(3-6-14)15-9-17(18(19,20)21)23-24(15)13-4-7-16(29(22,26)27)12(8-13)10-25/h2-9,25H,10H2,1H3,(H2,22,26,27)",9802596,COc1ccc(cc1)c1cc(C(F)(F)F)nn1c1ccc(c(c1)CO)S(=O)(=O)N,,
hydroxyterfenadine,ZIQKFOOBIMENJF-UHFFFAOYSA-N,"InChI=1S/C32H41NO3/c1-31(2,24-34)26-17-15-25(16-18-26)30(35)14-9-21-33-22-19-29(20-23-33)32(36,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,29-30,34-36H,9,14,19-24H2,1-2H3",9805485,CC(C)(CO)c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O,,
N-Desmethyloperamide,ZMOPTLXEYOVARP-UHFFFAOYSA-N,"InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)",9805944,CN=C(C(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1)O,,
salmeterol,GIIZNNXWQWCKIB-RUZDIDTESA-N,"InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m1/s1",9812133,C(CCCOCCCCc1ccccc1)CCNC[C@H](c1ccc(c(c1)CO)O)O,,
(2S)-1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one,AKOAEVOSDHIVFX-VIFPVBQESA-N,"InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m0/s1",9813763,C[C@@H](C(=O)c1cccc(c1)Cl)NC(C)(C)CO,,
5'-hydroxycotinine,BBNHNZGTKSWIHD-SNVBAGLBSA-N,"InChI=1S/C10H12N2O2/c1-12-9(13)4-5-10(12,14)8-3-2-6-11-7-8/h2-3,6-7,14H,4-5H2,1H3/t10-/m1/s1",9815515,CN1C(=O)CC[C@]1(c1cccnc1)O,,
(s)-norfenfluramine,MLBHFBKZUPLWBD-ZETCQYMHSA-N,"InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3/t7-/m0/s1",9815618,C[C@@H](Cc1cccc(c1)C(F)(F)F)N,,
4-hydroxy-4-(6-methoxynaphthalen-2-yl)butan-2-one,HLOFWGGVFLUZMZ-UHFFFAOYSA-N,"InChI=1S/C15H16O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9,15,17H,7H2,1-2H3",9816279,CC(=O)CC(c1ccc2cc(ccc2c1)OC)O,,
O-Desmethylvenlafaxine,KYYIDSXMWOZKMP-OAHLLOKOSA-N,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m1/s1",9816723,CN(C)C[C@H](c1ccc(cc1)O)C1(CCCCC1)O,,
4-Hydroxy-(s)-tomoxetine,PPXQPRLGNSJNJM-QGZVFWFLSA-N,"InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1",9816910,Cc1cc(ccc1O[C@H](CCNC)c1ccccc1)O,4-hydroxyatomoxetine,
rac-RPR 127025,YHMQXWQYGOPVLE-UHFFFAOYSA-N,"InChI=1S/C14H14ClN3O2/c15-11-10(14(16)20)13-9(19)4-2-6-18(13)12(11)8-3-1-5-17-7-8/h1,3,5,7,9,19H,2,4,6H2,(H2,16,20)",9817505,c1cc(cnc1)c1c(c(c2C(CCCn12)O)C(=N)O)Cl,,
Estradiol acetate,FHXBMXJMKMWVRG-SLHNCBLASA-N,"InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1",9818306,CC(=O)Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2O)c1,,
"4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzene-1-sulfonamide",UJSFKTUZOASIPA-UHFFFAOYSA-N,"InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)",9818888,c1ccc(cc1)c1c(c2ccc(cc2)S(=O)(=O)N)c(CO)on1,,
5-Hydroxymethyl tolterodine,DUXZAXCGJSBGDW-HXUWFJFHSA-N,"InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1",9819382,CC(C)N(CC[C@H](c1ccccc1)c1cc(ccc1O)CO)C(C)C,,
"5-(2-Ethyl-2H-tetrazol-5-yl)-1,2,3,6-tetrahydro-pyridine",KWCDFRUNFDIIQT-UHFFFAOYSA-N,"InChI=1S/C8H13N5/c1-2-13-11-8(10-12-13)7-4-3-5-9-6-7/h4,9H,2-3,5-6H2,1H3",9820835,CCn1nc(C2=CCCNC2)nn1,,
"invega, invega sustenna, 9-hydroxyrisperidone, paliperidone",PMXMIIMHBWHSKN-IBGZPJMESA-N,"InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m0/s1",9823781,Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CCC[C@@H](c2n1)O,,
CP-195543,NZQDWKCNBOELAI-KSFYIVLOSA-N,"InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1",9823886,c1ccc(cc1)C[C@H]1COc2cc(ccc2[C@@H]1O)c1cc(ccc1C(=O)O)C(F)(F)F,,
"4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-a-methylbenzene methanol",SBKZGLWZGZQVHA-UHFFFAOYSA-N,"InChI=1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3",9823904,CC(c1ccc(c(c1)OC)OCCCN1CCC(CC1)c1c2ccc(cc2on1)F)O,,
"Desmethylsibutramine, (S)-",PLXKZKLXYHLWHR-HNNXBMFYSA-N,"InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3/t15-/m0/s1",9838199,CC(C)C[C@@H](C1(CCC1)c1ccc(cc1)Cl)NC,,
Dihydrogenistein,UQGVUYNHDKMLSE-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2",9838356,c1cc(ccc1C1COc2cc(cc(c2C1=O)O)O)O,,
N-desmethylgalantamine,AIXQQSTVOSFSMO-RBOXIYTFSA-N,"InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1",9838394,COc1ccc2CNCC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)O,,
NE-100,YBLIQJGXRLZBCZ-UHFFFAOYSA-N,"InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3",9841596,CCCN(CCC)CCc1ccc(c(c1)OCCc1ccccc1)OC,,
4'-Hydroxy-aceclofenac,BTDFYMBLEDMWOK-UHFFFAOYSA-N,"InChI=1S/C16H13Cl2NO5/c17-11-6-10(20)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(23)24-8-14(21)22/h1-4,6-7,19-20H,5,8H2,(H,21,22)",9842299,c1ccc(c(c1)CC(=O)OCC(=O)O)Nc1c(cc(cc1Cl)O)Cl,,
3-Hydroxygepirone,BXIVMLSVUJVOQG-UHFFFAOYSA-N,"InChI=1S/C19H29N5O3/c1-19(2)14-15(25)24(17(27)16(19)26)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7,16,26H,3-4,8-14H2,1-2H3",9842584,CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C1O,,
RPR-106541,QGBIFMJAQARMNQ-QISPFCDLSA-N,"InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1",9846880,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@]5(C)[C@]4([C@H](C[C@]3(C)[C@@]2(O1)SC)O)F)F,,
"(2S,3S,4S,5R)-6-[[(4R,4Ar,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",GNJCUHZOSOYIEC-FJUCOFCUSA-N,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22?,23-/m0/s1",9847115,CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
4-Hydroxyaripiprazole,YZIVLADPQQPFLO-UHFFFAOYSA-N,"InChI=1S/C23H27Cl2N3O3/c24-22-19(6-7-20(29)23(22)25)28-12-10-27(11-13-28)9-1-2-14-31-17-5-3-16-4-8-21(30)26-18(16)15-17/h3,5-7,15,29H,1-2,4,8-14H2,(H,26,30)",9847259,C(CCOc1ccc2CCC(=Nc2c1)O)CN1CCN(CC1)c1ccc(c(c1Cl)Cl)O,,
k-11777,RHJLQMVZXQKJKB-FPHSVDBKSA-N,"InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1",9851116,CN1CCN(CC1)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CCc1ccccc1)/C=C/S(=O)(=O)c1ccccc1)O)O,"N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide",
MK-429,HGFOOLONGOBCMP-IBGZPJMESA-N,"InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1",9853559,COc1ccc(cn1)[C@H](CC(=O)O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O,,
N-Dealkylated tolterodine,CPLYUIYTJCFQJD-QGZVFWFLSA-N,"InChI=1S/C19H25NO/c1-14(2)20-12-11-17(16-7-5-4-6-8-16)18-13-15(3)9-10-19(18)21/h4-10,13-14,17,20-21H,11-12H2,1-3H3/t17-/m1/s1",9857016,CC(C)NCC[C@H](c1ccccc1)c1cc(C)ccc1O,,
3-beta-Hydroxy-desogestrel,ZMLDTNLDYRJTAZ-GDLCRWSOSA-N,"InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1",9858547,CC[C@]12CC(=C)[C@@H]3[C@H]4CC[C@@H](C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O,,
O-Desmethylvenlafaxine,BHCUWXACHAFFSK-UHFFFAOYSA-N,"InChI=1S/C14H21NO2/c15-10-13(11-4-6-12(16)7-5-11)14(17)8-2-1-3-9-14/h4-7,13,16-17H,1-3,8-10,15H2",9859500,C1CCC(CC1)(C(CN)c1ccc(cc1)O)O,,
N-Hydroxy-riluzole,MFGRTKLVQQZZIE-UHFFFAOYSA-N,"InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-1-2-5-6(3-4)16-7(12-5)13-14/h1-3,14H,(H,12,13)",9859774,c1cc2c(cc1OC(F)(F)F)sc(n2)NO,,
N-Desmethylvenlafaxine,MKAFOJAJJMUXLW-OAHLLOKOSA-N,"InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3/t15-/m1/s1",9860056,CNC[C@H](c1ccc(cc1)OC)C1(CCCCC1)O,,
Norcisapride,OMLDMGPCWMBPAN-WCQYABFASA-N,"InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m0/s1",9861621,COc1cc(c(cc1C(=N[C@H]1CCNC[C@H]1OC)O)Cl)N,,
5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole,YCXCLZSLZGBCTA-UHFFFAOYSA-N,"InChI=1S/C19H18ClFN2/c20-14-1-6-19-17(11-14)18(13-7-9-22-10-8-13)12-23(19)16-4-2-15(21)3-5-16/h1-6,11-13,22H,7-10H2",9862272,c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCNCC1,,
5-HETE,KGIJOOYOSFUGPC-XTDASVJISA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+",9862886,CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)O,,
"5-({4-[2-(5-ethylpyridin-2-yl)-2-hydroxyethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione",RMTFRGFLVHAYCI-UHFFFAOYSA-N,"InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)",9864268,CCc1ccc(C(COc2ccc(cc2)CC2C(=NC(=O)S2)O)O)nc1,,
para-hydroxyrosiglitazone ,AGQGGZNSVNKGDU-UHFFFAOYSA-N,"InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)",9864316,CN(CCOc1ccc(cc1)CC1C(=NC(=O)S1)O)c1ccc(cn1)O,,
schembl3207291,XZAFZXJXZHRNAQ-CHWSQXEVSA-N,"InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m1/s1",9865776,CN[C@@H]1CN(C[C@H]1OC)c1ccc2c(=O)c(cn(c2n1)c1nccs1)C(=O)O,,
"N-Methyl-2-[(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)oxy]ethanamine",KTVWFUOXICTLAW-UHFFFAOYSA-N,"InChI=1S/C19H29NO/c1-17(2)16-10-11-18(17,3)19(14-16,21-13-12-20-4)15-8-6-5-7-9-15/h5-9,16,20H,10-14H2,1-4H3",9865894,CC1(C)C2CCC1(C)C(C2)(c1ccccc1)OCCNC,,
zinc21985223,RCOWGILQXUPXEW-CEBPFEQASA-N,"InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4+/t24-,25+,26-,28-,29-/m0/s1",9868258,C[C@]12C[C@H](c3ccc(cc3)N(C)C)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(/C=C/CO)O,,
N-desmethylimatinib,BQQYXPHRXIZMDM-UHFFFAOYSA-N,"InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)",9869737,Cc1ccc(cc1Nc1nccc(c2cccnc2)n1)NC(=O)c1ccc(cc1)CN1CCNCC1,,
(2R)-1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one,AKOAEVOSDHIVFX-SECBINFHSA-N,"InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-/m1/s1",9879135,C[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)CO,,
2-Hydroxymethyatomoxetine,FYSYNTKLUNOCQR-QGZVFWFLSA-N,"InChI=1S/C17H21NO2/c1-18-12-11-17(14-7-3-2-4-8-14)20-16-10-6-5-9-15(16)13-19/h2-10,17-19H,11-13H2,1H3/t17-/m1/s1",9881925,CNCC[C@H](c1ccccc1)Oc1ccccc1CO,N-Desmethyl-(s)-tomoxetine,
MaxiPost,ULYONBAOIMCNEH-UHFFFAOYSA-N,"InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)",9885204,COc1ccc(cc1C1(c2ccc(cc2N=C1O)C(F)(F)F)F)Cl,,
schembl4023988,URYBOPNIACOOED-VWPQPMDRSA-N,"InChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1",9891080,C[C@]1([C@@H]([C@H](c2cc(ccc2O1)N)N(Cc1nnn(C)n1)c1ccc(cc1)Cl)O)C(OC)OC,,
Ezetimibe-glucuronide,UOFYCFMTERCNEW-ADEYADIWSA-N,"InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1",9894653,c1cc(ccc1[C@H](CC[C@@H]1[C@@H](c2ccc(cc2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)N(c2ccc(cc2)F)C1=O)O)F,,
cp-199331,OFYJBLBCZNRWLC-DLUDVSRJSA-N,"InChI=1S/C26H21F5N2O6S2/c1-37-21-4-2-15(33-41(35,36)26(29,30)31)7-13(21)6-14-11-39-22-5-3-16(8-17(22)25(14)34)38-12-24-32-20-9-18(27)19(28)10-23(20)40-24/h2-5,7-10,14,25,33-34H,6,11-12H2,1H3/t14-,25-/m1/s1",9895247,COc1ccc(cc1C[C@@H]1COc2ccc(cc2[C@@H]1O)OCc1nc2cc(c(cc2s1)F)F)NS(=O)(=O)C(F)(F)F,,
4p-Carboxylumiracoxib,LUNFHOZKXHTOLG-UHFFFAOYSA-N,"InChI=1S/C15H13ClFNO3/c1-8-2-3-13(9(4-8)5-14(20)21)18-15-11(16)6-10(19)7-12(15)17/h2-4,6-7,18-19H,5H2,1H3,(H,20,21)",9904747,Cc1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1F)O)Cl,Lumiracoxib M23,Lumiracoxib metabolite 2
RL-3142,SBKRBXLJWOKQFX-LFYBBSHMSA-N,"InChI=1S/C20H19N3O/c1-22(2)18-8-3-16(4-9-18)5-12-20(24)17-6-10-19(11-7-17)23-14-13-21-15-23/h3-15H,1-2H3/b12-5+",9905049,CN(C)c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)n1ccnc1,,
schembl4081913,CQEOXWCXSBFJMB-UHFFFAOYSA-N,"InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)",9908587,CN=C(Cc1ccc2ccn(C3CCN(CCc4ccccc4F)CC3)c2c1)O,,
tpa-023,QKIWQBLNTSQOLY-UHFFFAOYSA-N,"InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3",9908684,CCn1c(COc2c(cc3nnc(c4ccccc4F)n3n2)C(C)(C)C)ncn1,,
Hydroxy celecoxib,ICRSYPPLGADZKA-UHFFFAOYSA-N,"InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)",9908776,c1cc(ccc1CO)c1cc(C(F)(F)F)nn1c1ccc(cc1)S(=O)(=O)N,,
4-Hydroxy-valsartan,ICSQZMPILLPFKC-XLDIYJRPSA-N,"InChI=1S/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1",9911647,CC(C)[C@@H](C(=O)O)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)CCC(C)O,,
"(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid",DRSJLVGDSNWQBI-SFHVURJKSA-N,"InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1",9912743,COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)N=C(c1c(cccc1Cl)Cl)O)OC,,
norcodeine,HKOIXWVRNLGFOR-KOFBORESSA-N,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1",9925873,COc1ccc2C[C@@H]3[C@@H]4C=C[C@@H]([C@H]5[C@]4(CCN3)c2c1O5)O,,
YM-64227,QFBNONLZWZUQCN-UHFFFAOYSA-N,"InChI=1S/C17H23N3O/c1-3-13-10-11-14-15(12-8-6-5-7-9-12)19-17(21)20(4-2)16(14)18-13/h10-12H,3-9H2,1-2H3",9925883,CCc1ccc2c(C3CCCCC3)nc(=O)n(CC)c2n1,,
2-[[(2-Phenylpiperidin-3-yl)amino]methyl]-4-(trifluoromethoxy)phenol,IZRHKURJIQCXMT-UHFFFAOYSA-N,"InChI=1S/C19H21F3N2O2/c20-19(21,22)26-15-8-9-17(25)14(11-15)12-24-16-7-4-10-23-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,23-25H,4,7,10,12H2",9929090,c1ccc(cc1)C1C(CCCN1)NCc1cc(ccc1O)OC(F)(F)F,,
ethiprole,FNELVJVBIYMIMC-UHFFFAOYSA-N,"InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3",9930667,CCS(=O)c1c(C#N)nn(c2c(cc(cc2Cl)C(F)(F)F)Cl)c1N,,
2-[6-(benzyloxy)-3-oxo-3H-xanthen-9-yl]benzoic acid,MZBJPNYKPATCQL-UHFFFAOYSA-N,"InChI=1S/C27H18O5/c28-18-10-12-22-24(14-18)32-25-15-19(31-16-17-6-2-1-3-7-17)11-13-23(25)26(22)20-8-4-5-9-21(20)27(29)30/h1-15H,16H2,(H,29,30)",9932001,c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1c2c1ccccc1C(=O)O,,
Methoxymorpholinyldoxorubicin,CTMCWCONSULRHO-NLRABFGESA-N,"InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22?,27+,32-/m0/s1",9939321,C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c1c(c1c(C(=O)c3cccc(c3C1=O)OC)c2O)O)(C(=O)CO)O)N1CCOC(C1)OC)O,,
N-desethyloxybutynin,SNIBJKHIKIIGPR-HXUWFJFHSA-N,"InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3/t20-/m1/s1",9945371,CCNCC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O,,
4-Oxo-9-cis-retinoic acid,YOFBBAJVETYSCH-RGCKQYDYSA-N,"InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-11-17-16(3)10-12-18(21)20(17,4)5/h6-9,11,13H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,14-7-,15-13+",9948768,C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCC(=O)C1(C)C,,
TSU-68 metabolite 3,YEVBDKUJUCJAMN-ZSOIEALJSA-N,"InChI=1S/C18H18N2O4/c1-9-12(5-6-17(22)23)10(2)19-15(9)8-14-13-4-3-11(21)7-16(13)20-18(14)24/h3-4,7-8,19,21H,5-6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-",9949238,Cc1c(CCC(=O)O)c(C)[nH]c1/C=C\1/c2ccc(cc2N=C1O)O,,
Rabeprazole (rabeprazole_thioether),BSXAHDOWMOSVAP-UHFFFAOYSA-N,"InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)",9949996,Cc1c(CSc2nc3ccccc3[nH]2)nccc1OCCCOC,,
"n,n-diethyl-n'-(1-ethyl-6-methylergolin-8alpha-yl)sulfamide",ARTRTLXKTHJPRW-ILZDJORESA-N,"InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18+,20+/m0/s1",9953076,CCn1cc2C[C@@H]3[C@H](C[C@@H](CN3C)NS(=O)(=O)N(CC)CC)c3cccc1c23,,
17-beta-Estradiol glucuronide,MTKNDAQYHASLID-BFXFFQJBSA-N,"InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1",9955293,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"Montelukast 1, 2-Diol",UFQIEVSCRCMNLW-SHISVWIYSA-N,"InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1",9960377,CC(CO)(c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O,,
15-HETE,JSFATNQSLKRBCI-USWFWKISSA-N,"InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+",9966861,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O,,
"6-((1H-1,2,4-Triazol-3-yl)methoxy)-7-tert-butyl-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine",GRECTROMILPREZ-UHFFFAOYSA-N,"InChI=1S/C18H18FN7O/c1-18(2,3)12-8-15-23-24-16(11-6-4-5-7-13(11)19)26(15)25-17(12)27-9-14-20-10-21-22-14/h4-8,10H,9H2,1-3H3,(H,20,21,22)",9969202,CC(C)(C)c1cc2nnc(c3ccccc3F)n2nc1OCc1nc[nH]n1,,
"2,3-Dichloro-4-hydroxyphenyl 2-thienyl ketone",PPDIALCNVFLTST-UHFFFAOYSA-N,"InChI=1S/C11H6Cl2O2S/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H",9970501,c1cc(C(=O)c2ccc(c(c2Cl)Cl)O)sc1,,
Nornalmefene,QUXLQAACGCFFEX-ISWURRPUSA-N,"InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1",9971176,C=C1CC[C@]2([C@H]3Cc4ccc(c5c4[C@@]2(CCN3)[C@H]1O5)O)O,,
4-hydroxyestrone,XQZVQQZZOVBNLU-QDTBLXIISA-N,"InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1",9971251,C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)O)O,4-Hydroxy-estrone,
5-Hydroxy-rofecoxib,NCBVUSNBLYMFPP-UHFFFAOYSA-N,"InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3",9973893,CS(=O)(=O)c1ccc(cc1)C1=C(c2ccccc2)C(=O)OC1O,,
Haloperidol pyridinium,KAPIKUHBALFONG-UHFFFAOYSA-N,"InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1",9975463,C(CC(=O)c1ccc(cc1)F)Cn1ccc(=C2C=CC(=[Cl+])C=C2)cc1,,
[4-[(4-Bromo-2-cyanophenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid,MSDJJQRZCRBFCL-UHFFFAOYSA-N,"InChI=1S/C17H16BrN2O4P/c1-2-24-25(22,23)11-12-3-5-13(6-4-12)17(21)20-16-8-7-15(18)9-14(16)10-19/h3-9H,2,11H2,1H3,(H,20,21)(H,22,23)",9979682,CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)O,,
MeDDC sulfine ,RSPAUUVFJFPEHQ-UHFFFAOYSA-N,"InChI=1S/C6H13NOS2/c1-4-7(5-2)6(9-3)10-8/h4-5H2,1-3H3",9989831,CCN(CC)C(=S=O)SC,,
Dementhylazed-zaleplon,HGCZTXQJFDPOKK-UHFFFAOYSA-N,"InChI=1S/C15H11N5O/c1-10(21)19-13-4-2-3-11(7-13)14-5-6-17-15-12(8-16)9-18-20(14)15/h2-7,9H,1H3,(H,19,21)",9993635,CC(=Nc1cccc(c1)c1ccnc2c(C#N)cnn12)O,,
OPC-13463,BXLPPWLKFWCWOY-UHFFFAOYSA-N,"InChI=1S/C16H14N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7H,1-3H3,(H,19,20)",9996712,Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OC)C(=O)O,,
Dehydrogenated pranidipine,UZYMZRZCYLNXQU-DHZHZOJOSA-N,"InChI=1S/C25H22N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15H,14H2,1-3H3/b11-8+",10003684,Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OC/C=C/c1ccccc1)C(=O)OC,opc-13448,
Tert-butyl hydrogen sulfate,FVBHYZVVSXFCOO-UHFFFAOYSA-N,"InChI=1S/C4H10O4S/c1-4(2,3)8-9(5,6)7/h1-3H3,(H,5,6,7)",10005178,CC(C)(C)OS(=O)(=O)O,,
p-Hydroxyphenylethylbiguanide,PQASMWYEXAKHKQ-UHFFFAOYSA-N,"InChI=1S/C10H15N5O/c11-9(12)15-10(13)14-6-5-7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H6,11,12,13,14,15)",10013772,c1cc(ccc1CCNC(=N)NC(=N)N)O,,
PPX,SILRCGDPZGQJOQ-LBPRGKRZSA-N,"InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1",10014180,Cc1cccc(C)c1N=C([C@@H]1CCCCN1)O,,
"2,6-Dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid",QQEOWRHUXVDVJC-UHFFFAOYSA-N,"InChI=1S/C18H20N2O6/c1-9(2)26-18(23)15-11(4)19-10(3)14(17(21)22)16(15)12-6-5-7-13(8-12)20(24)25/h5-9,16,19H,1-4H3,(H,21,22)",10021411,CC(C)OC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)O)C,,
OPC-13217,KFXNZXLUGHLDBB-UHFFFAOYSA-N,"InChI=1S/C20H27N5O3/c26-16-7-5-15(6-8-16)25-19(22-23-24-25)3-1-2-12-28-17-9-10-18-14(13-17)4-11-20(27)21-18/h9-10,13,15-16,26H,1-8,11-12H2,(H,21,27)",10022985,C(CCOc1ccc2c(CCC(=O)N2)c1)Cc1nnnn1C1CCC(CC1)O,,
6-Hydroxyastemizole,GJJYAIIDIMCSIM-UHFFFAOYSA-N,"InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)",10027871,COc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2ccc(cc2n1Cc1ccc(cc1)F)O,,
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-phenacylacetamide,STLPREOBDIPUMI-UHFFFAOYSA-N,"InChI=1S/C27H23ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14H,15-16H2,1-2H3,(H,29,32)",10027899,Cc1c(CC(=NCC(=O)c2ccccc2)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
Unii-1S9W4WJ8WL,CJZYEATYOSBZON-UHFFFAOYSA-N,"InChI=1S/C23H28N8O2S/c1-15-13-20(29-28-15)25-19-14-21(30-9-11-31(2,33)12-10-30)27-23(26-19)34-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)",10028135,Cc1cc(=Nc2cc(nc(n2)Sc2ccc(cc2)NC(=O)C2CC2)N2CCN(=O)(C)CC2)[nH][nH]1,,
Norzotepine,OVVBIIBBRZVPAL-UHFFFAOYSA-N,"InChI=1S/C17H16ClNOS/c1-19-8-9-20-15-10-12-4-2-3-5-16(12)21-17-7-6-13(18)11-14(15)17/h2-7,10-11,19H,8-9H2,1H3",10041551,CNCCOC1=Cc2ccccc2Sc2ccc(cc12)Cl,,
Voriconazole N-Oxide,KPLFPLUCFPRUHU-MGPLVRAMSA-N,"InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",10044355,C[C@@H](c1c(cn(=O)cn1)F)[C@](Cn1cncn1)(c1ccc(cc1F)F)O,,
OPC-13326,FCWDVHXHKQJPQA-UHFFFAOYSA-N,"InChI=1S/C20H27N5O3/c26-18-13-20(27)21-17-10-9-15(12-16(17)18)28-11-5-4-8-19-22-23-24-25(19)14-6-2-1-3-7-14/h9-10,12,14,18,26H,1-8,11,13H2,(H,21,27)",10045635,C1CCC(CC1)n1c(CCCCOc2ccc3c(c2)C(CC(=N3)O)O)nnn1,,
Carboxy celecoxib,WTHNOVFEXONZMI-UHFFFAOYSA-N,"InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)",10047220,c1cc(ccc1c1cc(C(F)(F)F)nn1c1ccc(cc1)S(=O)(=O)N)C(=O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid",PCALHJGQCKATMK-QVKBUXFFSA-N,"InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22?/m0/s1",10048595,CC(C)NCC(COc1cccc2ccccc12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
6-hydroxy-bexarotene,WTWGVKDCAJSUBZ-UHFFFAOYSA-N,"InChI=1S/C24H28O3/c1-14-11-20-19(23(3,4)13-21(25)24(20,5)6)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12,21,25H,2,13H2,1,3-6H3,(H,26,27)",10067357,Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CC(C2(C)C)O,,
Citalopram N-oxide,DIOGFDCEWUUSBQ-UHFFFAOYSA-N,"InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3",10068142,CN(=O)(C)CCCC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N,,
"2-[6-(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)pyridin-3-yl]acetic acid",OIQJTMMAMWFMQR-UHFFFAOYSA-N,"InChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25)",10068721,c1cc(CCOc2ccc(cc2)CC2C(=NC(=O)S2)O)ncc1CC(=O)O,,
Monodemethylated mifepristone,IBLXOBHABOVXDY-WKWWZUSTSA-N,"InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1",10070462,CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)NC)O,,
7-ethyl-10-[4-N-(5-aminopentanoic acid)-1-piperidino] carbonyloxycamptothecin,BSVVZICJFYZDJJ-XIFFEERXSA-N,"InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1",10077584,CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@@]2(CC)O)c1=O)OC(=O)N1CCC(CC1)NCCCCC(=O)O,,
5-((S)-3-Methylamino-1-thiophen-2-yl-propoxy)-naphthalen-2-ol,LEIFDHLVPBJTIV-KRWDZBQOSA-N,"InChI=1S/C18H19NO2S/c1-19-10-9-17(18-6-3-11-22-18)21-16-5-2-4-13-12-14(20)7-8-15(13)16/h2-8,11-12,17,19-20H,9-10H2,1H3/t17-/m0/s1",10086952,CNCC[C@@H](c1cccs1)Oc1cccc2cc(ccc12)O,,
Endoxifen,MHJBZVSGOZTKRH-IZHYLOQSSA-N,"InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-",10090750,CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCNC)/c1ccccc1,,
Raloxifene 6-O-glucuronide,MZPMSLSINDGEPM-WKRHDJAJSA-N,"InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34+/m0/s1",10100752,C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(cc2sc1c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Norketamine,BEQZHFIKTBVCAU-GFCCVEGCSA-N,"InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2/t12-/m1/s1",10105008,c1ccc(c(c1)[C@@]1(CCCCC1=O)N)Cl,,
4p-Hydroxyfenoprofen,RIGQDHFDPVTTEV-UHFFFAOYSA-N,"InChI=1S/C15H14O4/c1-10(15(17)18)11-3-2-4-14(9-11)19-13-7-5-12(16)6-8-13/h2-10,16H,1H3,(H,17,18)",10106551,CC(c1cccc(c1)Oc1ccc(cc1)O)C(=O)O,,
kr-60436,ZFDXQUVDLKGYIL-UHFFFAOYSA-N,"InChI=1S/C22H22F3N3O3/c1-13-12-14(30-2)6-7-17(13)28-10-8-16-20(28)15-4-3-5-18(31-22(23,24)25)19(15)27-21(16)26-9-11-29/h3-7,12,29H,8-11H2,1-2H3,(H,26,27)",10113707,Cc1cc(ccc1N1CCc2c1c1cccc(c1[nH]c2=NCCO)OC(F)(F)F)OC,,
"(2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine",AFBDSAJOMZYQAI-CNOZUTPLSA-N,"InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1",10113945,C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]1[C@H](c2ccc(cc2)F)NCCO1,,
dehydro-aripiprazole,CDONPRYEWWPREK-UHFFFAOYSA-N,"InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)",10114519,C(CCOc1ccc2ccc(nc2c1)O)CN1CCN(CC1)c1cccc(c1Cl)Cl,,
"3-(6-Oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid",RCBFABQFMUPLIQ-UHFFFAOYSA-N,"InChI=1S/C22H27N5O4/c28-19-8-6-16(14-24-19)18(13-20(29)30)27-12-11-26(22(27)31)10-2-4-17-7-5-15-3-1-9-23-21(15)25-17/h5-8,14,18H,1-4,9-13H2,(H,23,25)(H,24,28)(H,29,30)",10159447,C1Cc2ccc(CCCN3CCN(C(CC(=O)O)c4ccc(nc4)O)C3=O)nc2NC1,,
Desmethylsibutramine,PLXKZKLXYHLWHR-UHFFFAOYSA-N,"InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3",10199199,CC(C)CC(C1(CCC1)c1ccc(cc1)Cl)NC,,
8-Azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate,LCAGVMWMARLFPS-UHFFFAOYSA-N,"InChI=1S/C16H18N2O2/c19-16(14-9-17-15-4-2-1-3-13(14)15)20-12-7-10-5-6-11(8-12)18-10/h1-4,9-12,17-18H,5-8H2",10199314,c1ccc2c(c1)c(c[nH]2)C(=O)OC1CC2CCC(C1)N2,,
trans-3'-hydroxycotinine,XOKCJXZZNAUIQN-IENPIDJESA-N,"InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1",10219774,CN1[C@@H](CC(C1=O)O)c1cccnc1,,
(-)-zileuton,MWLSOWXNZPKENC-ZETCQYMHSA-N,"InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m0/s1",10220327,C[C@@H](c1cc2ccccc2s1)N(C(=N)O)O,,
"3-Hydroxy-1-[4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethylpiperidine-2,6-dione",QQMVSPAEOUEOLJ-UHFFFAOYSA-N,"InChI=1S/C19H29N5O4/c1-19(2)11-15(26)24(17(28)16(19)27)6-4-3-5-22-7-9-23(10-8-22)18-20-12-14(25)13-21-18/h12-13,16,25,27H,3-11H2,1-2H3",10222057,CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncc(cn2)O)C(=O)C1O,,
"1-Methyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine",CILLGJGQRHDRLI-UHFFFAOYSA-N,"InChI=1S/C7H11N5/c1-12-4-2-3-6(5-12)7-8-10-11-9-7/h3H,2,4-5H2,1H3,(H,8,9,10,11)",10241140,CN1CCC=C(C1)c1n[nH]nn1,,
N-(1-Phenyl-1H-pyrazole-5-yl)-p-toluenesulfonamide,VVUQNTKYPPFMID-UHFFFAOYSA-N,"InChI=1S/C16H15N3O2S/c1-13-7-9-15(10-8-13)22(20,21)18-16-11-12-17-19(16)14-5-3-2-4-6-14/h2-12,18H,1H3",10245060,Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1,,
2-Hydroxy-clomipramine,QXZNSJJZRXNDJQ-UHFFFAOYSA-N,"InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-14(17)8-9-15-12-19(23)16(20)13-18(15)22/h3-4,6-7,12-13,23H,5,8-11H2,1-2H3",10246110,CN(C)CCCN1c2ccccc2CCc2cc(c(cc12)Cl)O,,
mmBPU,QPXHZBJIVOTXDI-UHFFFAOYSA-N,"InChI=1S/C20H18BrN5O3/c1-12-9-14(7-8-17(12)29-20-23-10-13(21)11-24-20)25-19(28)26-18(27)15-5-3-4-6-16(15)22-2/h3-11,22H,1-2H3,(H2,25,26,27,28)",10253524,Cc1cc(ccc1Oc1ncc(cn1)Br)NC(=O)N=C(c1ccccc1NC)O,,
"1-[4-[4-(5-Hydroxypyrimidin-2-yl)piperazin-1-yl]butyl]-4,4-dimethylpiperidine-2,6-dione",FPIFDKJZXXMJRK-UHFFFAOYSA-N,"InChI=1S/C19H29N5O3/c1-19(2)11-16(26)24(17(27)12-19)6-4-3-5-22-7-9-23(10-8-22)18-20-13-15(25)14-21-18/h13-14,25H,3-12H2,1-2H3",10270833,CC1(C)CC(=O)N(CCCCN2CCN(CC2)c2ncc(cn2)O)C(=O)C1,,
Unii-wuu5ros9AF,BMPDSCNEIPYGDD-UHFFFAOYSA-N,"InChI=1S/C22H26N8OS/c1-14-12-19(29-28-14)25-18-13-20(30-10-8-23-9-11-30)27-22(26-18)32-17-6-4-16(5-7-17)24-21(31)15-2-3-15/h4-7,12-13,15,23H,2-3,8-11H2,1H3,(H,24,31)(H2,25,26,27,28,29)",10321534,Cc1cc(=Nc2cc(nc(n2)Sc2ccc(cc2)NC(=O)C2CC2)N2CCNCC2)[nH][nH]1,,
Nornalmefene O-glucuronide,DKWNNQJPZBNSJW-WUDROUKASA-N,"InChI=1S/C23H27NO9/c1-9-4-5-23(30)12-8-10-2-3-11(17-13(10)22(23,6-7-24-12)19(9)32-17)31-21-16(27)14(25)15(26)18(33-21)20(28)29/h2-3,12,14-16,18-19,21,24-27,30H,1,4-8H2,(H,28,29)/t12-,14+,15+,16-,18+,19+,21-,22+,23-/m1/s1",10322049,C=C1CC[C@]2([C@H]3Cc4ccc(c5c4[C@@]2(CCN3)[C@H]1O5)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol",LOCYZRRMXVRONA-UHFFFAOYSA-N,"InChI=1S/C22H30N2O/c1-3-23(4-2)13-8-14-24(20-9-6-5-7-10-20)21-15-18-11-12-22(25)17-19(18)16-21/h5-7,9-12,17,21,25H,3-4,8,13-16H2,1-2H3",10337233,CCN(CC)CCCN(c1ccccc1)C1Cc2ccc(cc2C1)O,,
beta-artelinic acid,UVNHKOOJXSALHN-ILQPJIFQSA-N,"InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22-,23-/m1/s1",10341948,C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3ccc(cc3)C(=O)O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4,,
Norhydromorphone,SWIRXSKBBSJXGY-UIHHKEIPSA-N,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1",10355824,c1cc(c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@@H]([C@]34CCN1)O2)O,,
"(6-methoxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone",UZJVBXKFBQNDTQ-UHFFFAOYSA-N,"InChI=1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3",10359957,COc1ccc2c(c[nH]c2c1)C(=O)c1cc(c(c(c1)OC)OC)OC,bpr-0L075,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",QXIPXNZUEQYPLZ-ICNUUSJMSA-N,"InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22?/m0/s1",10366977,COc1c(cc2c(c(=O)cc(c3ccccc3)o2)c1O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"5-Ethyl-4-(2-phenoxyethyl)-2-(3-hydroxypropyl)-2H-1,2,4-triazol-3(4H)-one",CKTZILJMZWVYIO-UHFFFAOYSA-N,"InChI=1S/C15H21N3O3/c1-2-14-16-18(9-6-11-19)15(20)17(14)10-12-21-13-7-4-3-5-8-13/h3-5,7-8,19H,2,6,9-12H2,1H3",10379527,CCc1nn(CCCO)c(=O)n1CCOc1ccccc1,,
Desmethylranitidine,WZLBVRXZNDXPPW-XYOKQWHBSA-N,"InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+",10380064,CNCc1ccc(CSCCN/C(=C/N(=O)=O)/NC)o1,,
"5-Chloro-3-hydroxy-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide",NBWGHXIOQAPXMZ-UHFFFAOYSA-N,"InChI=1S/C19H25ClN2O3/c1-19(2)17(23)14-6-10(20)7-15(16(14)25-19)18(24)21-11-8-12-4-5-13(9-11)22(12)3/h6-7,11-13,17,23H,4-5,8-9H2,1-3H3,(H,21,24)",10384207,CC1(C)C(c2cc(cc(c2O1)C(=NC1CC2CCC(C1)N2C)O)Cl)O,,
Lansoprazole Sulfone,TVMJMCGRSSSSDJ-UHFFFAOYSA-N,"InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)",10385385,Cc1c(CS(=O)(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F,,
Dehydro Nisoldipine,PCNPLNDGLOCZGS-UHFFFAOYSA-N,"InChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3",10385461,CC(C)COC(=O)c1c(C)nc(C)c(c1c1ccccc1N(=O)=O)C(=O)OC,,
"3,4-Dihydroxy-Tamoxifen",XFIRLPDGPAOZML-WNAAXNPUSA-N,"InChI=1S/C26H29NO3/c1-4-23(19-8-6-5-7-9-19)26(21-12-15-24(28)25(29)18-21)20-10-13-22(14-11-20)30-17-16-27(2)3/h5-15,18,28-29H,4,16-17H2,1-3H3/b26-23+",10386463,CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1ccc(c(c1)O)O)/c1ccccc1,,
6-alpha-OH DEXAMETHASONE,RVBSTEHLLHXILB-GQKYHHCASA-N,"InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",10386732,C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F)O,,
"1-[(E)-[5-(4-Chlorophenyl)furan-2-yl]methylideneamino]-3-(4-piperazin-1-ylbutyl)imidazolidine-2,4-dione",XNIVKBOABXGBLB-MFKUBSTISA-N,"InChI=1S/C22H26ClN5O3/c23-18-5-3-17(4-6-18)20-8-7-19(31-20)15-25-28-16-21(29)27(22(28)30)12-2-1-11-26-13-9-24-10-14-26/h3-8,15,24H,1-2,9-14,16H2/b25-15+",10388708,C(CCN1C(=O)CN(C1=O)/N=C/c1ccc(c2ccc(cc2)Cl)o1)CN1CCNCC1,,
3-hydroxycyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate,OPQKYGDYABHOST-UHFFFAOYSA-N,"InChI=1S/C31H33N3O7S/c1-19-6-4-5-7-29(19)42(38,39)33-30(36)21-9-8-20(28(15-21)40-3)14-22-18-34(2)27-13-10-23(16-26(22)27)32-31(37)41-25-12-11-24(35)17-25/h4-10,13,15-16,18,24-25,35H,11-12,14,17H2,1-3H3,(H,32,37)(H,33,36)",10393637,Cc1ccccc1S(=O)(=O)N=C(c1ccc(Cc2cn(C)c3ccc(cc23)N=C(O)OC2CCC(C2)O)c(c1)OC)O,,
Mexiletine alcohol,QFOWJPBDGSGFEJ-UHFFFAOYSA-N,"InChI=1S/C11H16O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10,12H,7H2,1-3H3",10397396,Cc1cccc(C)c1OCC(C)O,,
4-(2-(Propylamino)ethyl)indolin-2-one,VKDWFHAQOZYATG-UHFFFAOYSA-N,"InChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)",10398490,CCCNCCc1cccc2c1CC(=N2)O,,
N-demethyl-cyamemazine,RJBGVEFRAZYALY-UHFFFAOYSA-N,"InChI=1S/C18H19N3S/c1-13(11-20-2)12-21-15-5-3-4-6-17(15)22-18-8-7-14(10-19)9-16(18)21/h3-9,13,20H,11-12H2,1-2H3",10403087,CC(CNC)CN1c2ccccc2Sc2ccc(cc12)C#N,,
"(2S,3S,4S,5R)-6-(4-Acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",IPROLSVTVHAQLE-ZAOAHOKWSA-N,"InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1",10404153,CC(=Nc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
5'-O-Desmethyl omeprazole,TWXDTVZNDQKCOS-UHFFFAOYSA-N,"InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)",10404448,Cc1cnc(CS(=O)c2nc3ccc(cc3[nH]2)O)c(C)c1OC,,
2-chloro-4-(piperazin-1-yl)phenol,FXECOYYRPDGOQB-UHFFFAOYSA-N,"InChI=1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)14)13-5-3-12-4-6-13/h1-2,7,12,14H,3-6H2",10420741,c1cc(c(cc1N1CCNCC1)Cl)O,,
"9-Methoxy-5,7,11-trioxatetracyclo[8.4.0.03,8.04,6]tetradeca-1,3(8),9,13-tetraen-12-one",YSTVXEFXPUPSCK-UHFFFAOYSA-N,"InChI=1S/C12H8O5/c1-14-11-8-5(2-3-7(13)15-8)4-6-9(11)16-12-10(6)17-12/h2-4,10,12H,1H3",10421433,COc1c2c(ccc(=O)o2)cc2c1OC1C2O1,,
4-{3-[4-(diphenylmethyl)piperazin-1-yl]prop-1-en-1-yl}phenol,QFWMZESBHJUDQQ-BQYQJAHWSA-N,"InChI=1S/C26H28N2O/c29-25-15-13-22(14-16-25)8-7-17-27-18-20-28(21-19-27)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,26,29H,17-21H2/b8-7+",10430125,c1ccc(cc1)C(c1ccccc1)N1CCN(C/C=C/c2ccc(cc2)O)CC1,,
Quetiapine Sulfoxide,FXJNLPUSSHEDON-UHFFFAOYSA-N,"InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",10431050,c1ccc2c(c1)C(=Nc1ccccc1S2=O)N1CCN(CC1)CCOCCO,,
O-Demethylnimodipine,PWPBMCUBOQNEJD-UHFFFAOYSA-N,"InChI=1S/C20H22N2O7/c1-11(2)29-20(25)17-13(4)21-12(3)16(19(24)28-9-8-23)18(17)14-6-5-7-15(10-14)22(26)27/h5-7,10-11,23H,8-9H2,1-4H3",10431202,CC(C)OC(=O)c1c(C)nc(C)c(c1c1cccc(c1)N(=O)=O)C(=O)OCCO,Unii-96S4GG1upr,
P-Hydroxynefazodone,XGIODORTBODPTQ-UHFFFAOYSA-N,"InChI=1S/C25H32ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19,32H,2,6,11-18H2,1H3",10435492,CCc1nn(CCCN2CCN(CC2)c2ccc(c(c2)Cl)O)c(=O)n1CCOc1ccccc1,"1-{3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one","2-[3-[4-(3-Chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one"
"5-(2-Ethyltetrazol-5-yl)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium",DTAHTIJECGXNNN-UHFFFAOYSA-N,"InChI=1S/C9H15N5O/c1-3-13-11-9(10-12-13)8-5-4-6-14(2,15)7-8/h5H,3-4,6-7H2,1-2H3",10443071,CCn1nc(C2=CCCN(=O)(C)C2)nn1,,
"1-propanol, 3-[3-(1-piperidinylmethyl)phenoxy]-",JACPUZOKPSTMTK-UHFFFAOYSA-N,"InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2",10444765,C1CCN(CC1)Cc1cccc(c1)OCCCO,,
"[4-Hydroxy-3,5-di(propan-2-yl)phenyl] hydrogen sulfate",RKAQPQOYAJQIAA-UHFFFAOYSA-N,"InChI=1S/C12H18O5S/c1-7(2)10-5-9(17-18(14,15)16)6-11(8(3)4)12(10)13/h5-8,13H,1-4H3,(H,14,15,16)",10446031,CC(C)c1cc(cc(C(C)C)c1O)OS(=O)(=O)O,,
5-Hydroxypropranolol,WMYPGILKDMWISO-UHFFFAOYSA-N,"InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3",10446087,CC(C)NCC(COc1cccc2c1cccc2O)O,,
"5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one",PGBZORAISITZTF-UHFFFAOYSA-N,"InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3",10446897,COc1cc2CC(CC3CCNCC3)C(=O)c2cc1OC,,
"(6-Hydroxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone",FWYFKYJHENUGSZ-UHFFFAOYSA-N,"InChI=1S/C18H17NO5/c1-22-15-6-10(7-16(23-2)18(15)24-3)17(21)13-9-19-14-8-11(20)4-5-12(13)14/h4-9,19-20H,1-3H3",10449104,COc1cc(cc(c1OC)OC)C(=O)c1c[nH]c2cc(ccc12)O,,
N-Dealkylated perphenazine,ZWIQAXTYRCAVFE-UHFFFAOYSA-N,"InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2",10451115,c1ccc2c(c1)N(CCCN1CCNCC1)c1cc(ccc1S2)Cl,,
"5,7,11-Trioxatetracyclo[8.4.0.03,8.04,6]tetradeca-1,3(8),9,13-tetraen-12-one",WHALJTOJMFKOIS-UHFFFAOYSA-N,"InChI=1S/C11H6O4/c12-9-2-1-5-3-6-8(4-7(5)13-9)14-11-10(6)15-11/h1-4,10-11H",10465439,c1cc(=O)oc2cc3c(cc12)C1C(O3)O1,,
N-Desmethylmirtazapine,FGLAMNFOHWVQOH-UHFFFAOYSA-N,"InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2",10467350,c1ccc2c(c1)Cc1cccnc1N1CCNCC21,,
O-desethylreboxetine,PODXMAMDNUUSTL-UHFFFAOYSA-N,"InChI=1S/C17H19NO3/c19-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-18-10-11-20-16/h1-9,16-19H,10-12H2",10469169,c1ccc(cc1)C(C1CNCCO1)Oc1ccccc1O,,
"4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-7-(1-methylethoxy)-",DEQMUPGWSXUDKV-UHFFFAOYSA-N,"InChI=1S/C18H16O4/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-11,19H,1-2H3",10469827,CC(C)Oc1ccc2c(c1)occ(c1ccc(cc1)O)c2=O,,
alpha-Hydroxy-N-desmethyltamoxifen,GREXPZNIZPCGIV-IZHYLOQSSA-N,"InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-",10474509,CC(/C(=C(\c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1)O,,
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxy-2-phenylethyl)acetamide,AOIQKSHKQIJFMK-UHFFFAOYSA-N,"InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,25,31H,15-16H2,1-2H3,(H,29,32)",10480135,Cc1c(CC(=NCC(c2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
4-[3-[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazino]propyl]phenol,KEPMHFZSPIKKQX-UHFFFAOYSA-N,"InChI=1S/C28H32F2N2O2/c29-25-9-5-23(6-10-25)28(24-7-11-26(30)12-8-24)34-21-20-32-18-16-31(17-19-32)15-1-2-22-3-13-27(33)14-4-22/h3-14,28,33H,1-2,15-21H2",10504397,C(Cc1ccc(cc1)O)CN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F,,
"4,5,6,7-Tetrahydro-2-[4-[4-(1,2-benzisothiazole-3-yl)piperazino]butyl]-2H-isoindole-1,3-dione",WPHIJPAZRBKVBU-UHFFFAOYSA-N,"InChI=1S/C23H28N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10H,1-2,5-8,11-16H2",10526361,C1CCC2=C(C1)C(=O)N(CCCCN1CCN(CC1)c1c3ccccc3sn1)C2=O,,
p-Hydroxy-gavestinel,KAIGNSIVVAINPQ-AATRIKPKSA-N,"InChI=1S/C18H12Cl2N2O4/c19-9-7-13(20)16-12(17(18(25)26)22-14(16)8-9)5-6-15(24)21-10-1-3-11(23)4-2-10/h1-8,22-23H,(H,21,24)(H,25,26)/b6-5+",10548468,c1cc(ccc1NC(=O)/C=C/c1c2c(cc(cc2[nH]c1C(=O)O)Cl)Cl)O,,
"3-(3-Piperazin-1-yl-propyl)-5-[1,2,4]triazol-4-yl-1H-indole",OOQZMTKUJVKASW-UHFFFAOYSA-N,"InChI=1S/C17H22N6/c1(7-22-8-5-18-6-9-22)2-14-11-19-17-4-3-15(10-16(14)17)23-12-20-21-13-23/h3-4,10-13,18-19H,1-2,5-9H2",10614907,C(Cc1c[nH]c2ccc(cc12)n1cnnc1)CN1CCNCC1,,
"2,4-Dihydroxyacetophenone 5-sulfate",COXWPCPYWFBNJH-UHFFFAOYSA-N,"InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11,12)13/h2-4,10H,1H3,(H,11,12,13)",10657183,CC(=O)c1ccc(cc1OS(=O)(=O)O)O,,
"Sulfuric acid 2,4-dinitrobenzyl ester",ZKVQMAQWFWHLEU-UHFFFAOYSA-N,"InChI=1S/C7H6N2O8S/c10-8(11)6-2-1-5(4-17-18(14,15)16)7(3-6)9(12)13/h1-3H,4H2,(H,14,15,16)",10683971,c1cc(cc(c1COS(=O)(=O)O)N(=O)=O)N(=O)=O,,
Enterolactone,HVDGDHBAMCBBLR-WMLDXEAASA-N,"InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1",10685477,c1cc(C[C@H]2COC(=O)[C@@H]2Cc2cccc(c2)O)cc(c1)O,,
"Phenol, 4-[2-(dipropylamino)ethyl]-2-(2-phenylethoxy)-",DMVMWWXQRZDRJE-UHFFFAOYSA-N,"InChI=1S/C22H31NO2/c1-3-14-23(15-4-2)16-12-20-10-11-21(24)22(18-20)25-17-13-19-8-6-5-7-9-19/h5-11,18,24H,3-4,12-17H2,1-2H3",10688629,CCCN(CCC)CCc1ccc(c(c1)OCCc1ccccc1)O,,
[2-(4-Methoxy-3-phenethyloxy-phenyl)-ethyl]-propyl-amine; hydrochloride,AEQMNSOSQSZZIB-UHFFFAOYSA-N,"InChI=1S/C20H27NO2/c1-3-13-21-14-11-18-9-10-19(22-2)20(16-18)23-15-12-17-7-5-4-6-8-17/h4-10,16,21H,3,11-15H2,1-2H3",10710332,CCCNCCc1ccc(c(c1)OCCc1ccccc1)OC,,
enoltasosartan,WNDWLZHSOQLSBP-UHFFFAOYSA-N,"InChI=1S/C23H21N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-10,19,31H,11-12H2,1-2H3,(H,26,27,28,29)",10741138,Cc1c2C(CC(=O)N(Cc3ccc(cc3)c3ccccc3c3n[nH]nn3)c2nc(C)n1)O,,
8-Hydroxynevirapine,DZPVEPLRIKDBFC-UHFFFAOYSA-N,"InChI=1S/C15H14N4O2/c1-8-4-5-16-14-12(8)18-15(21)11-6-10(20)7-17-13(11)19(14)9-2-3-9/h4-7,9,20H,2-3H2,1H3,(H,18,21)",10755325,Cc1ccnc2c1N=C(c1cc(cnc1N2C1CC1)O)O,8-Hydroxy-nevirapine,
21(S)-Hydroxy Montelukast,CHRNGXJVKOMERP-SIOAQITRSA-N,"InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1",10841306,CC(C)(c1ccccc1[C@H](C[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O)O,,
"(5-Acetyl-2,4-dihydroxyphenyl) hydrogen sulfate",CYVRFZMFCIXKPO-UHFFFAOYSA-N,"InChI=1S/C8H8O7S/c1-4(9)5-2-8(15-16(12,13)14)7(11)3-6(5)10/h2-3,10-11H,1H3,(H,12,13,14)",10848131,CC(=O)c1cc(c(cc1O)O)OS(=O)(=O)O,,
2-Hydroxynevirapine,LFZSOJABLBVGRJ-UHFFFAOYSA-N,"InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)",10850461,Cc1cc(nc2c1N=C(c1cccnc1N2C1CC1)O)O,2-Hydroxy-nevirapine,
{4-[5-(4-Fluoro-phenyl)-2-methylsulfanyl-3H-imidazol-4-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine,VXPWQNBKEIVYIS-OAHLLOKOSA-N,"InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1",10862355,C[C@H](c1ccccc1)Nc1cc(ccn1)c1c(c2ccc(cc2)F)nc([nH]1)SC,,
3-(3-(Methylsulfonyl)phenyl)piperidine,KMVLMAUQHRUFDO-UHFFFAOYSA-N,"InChI=1S/C12H17NO2S/c1-16(14,15)12-6-2-4-10(8-12)11-5-3-7-13-9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3",10890006,CS(=O)(=O)c1cccc(c1)C1CCCNC1,,
(-)-bisoprolol,VHYCDWMUTMEGQY-KRWDZBQOSA-N,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m0/s1",10892731,CC(C)NC[C@@H](COc1ccc(cc1)COCCOC(C)C)O,,
schembl7562446,ILMMRHUILQOQGP-AWEZNQCLSA-N,"InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)/t14-/m0/s1",10969297,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C[C@H]1C(=NCS1)O,,
3-Hydroxynevirapine,DANIONWINZEYME-UHFFFAOYSA-N,"InChI=1S/C15H14N4O2/c1-8-11(20)7-17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9,20H,4-5H2,1H3,(H,18,21)",10978907,Cc1c(cnc2c1N=C(c1cccnc1N2C1CC1)O)O,3-Hydroxy-nevirapine,
7-Hydroxy-alpha-thujone,BWIMEHVFTVSHCC-BRDIYROLSA-N,"InChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1",11041106,C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)O,,
(r)-enflurane,JPGQOUSTVILISH-SFOWXEAESA-N,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1",11052326,[C@H](C(F)(F)OC(F)F)(Cl)F,,
s-metolachlor,WVQBLGZPHOPPFO-LBPRGKRZSA-N,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1",11140605,CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl,,
pantoprazole,IQPSEEYGBUAQFF-AREMUKBSSA-N,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/t26-/m1/s1",11181988,COc1ccnc(C[S@@](=O)c2nc3ccc(cc3[nH]2)OC(F)F)c1OC,,
4-Defluoro-4-hydroxy Gefitinib,IQWXTDMHBQBADK-UHFFFAOYSA-N,"InChI=1S/C22H25ClN4O4/c1-29-20-13-18-16(12-21(20)31-8-2-5-27-6-9-30-10-7-27)22(25-14-24-18)26-15-3-4-19(28)17(23)11-15/h3-4,11-14,28H,2,5-10H2,1H3,(H,24,25,26)",11190016,COc1cc2c(cc1OCCCN1CCOCC1)c(ncn2)Nc1ccc(c(c1)Cl)O,,
9'-Desmethylgranisetron,GHVQAOGYNZNTIA-YHWZYXNKSA-N,"InChI=1S/C17H22N4O/c1-21-12-5-4-6-13(21)10-11(9-12)18-17(22)16-14-7-2-3-8-15(14)19-20-16/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,22)(H,19,20)/t11?,12-,13+",11243474,CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1c2ccccc2[nH]n1,,
Desmethylescitalopram,PTJADDMMFYXMMG-IBGZPJMESA-N,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/t19-/m0/s1",11255350,CNCCC[C@]1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N,,
hydroxy-KR-31543,MTKWOUZCLHJPDW-UHFFFAOYSA-N,"InChI=1S/C9H10ClN5/c1-15-13-9(12-14-15)6-11-8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3",11299037,Cn1nc(CNc2ccc(cc2)Cl)nn1,,
"5-allyl-1-methoxy-2,3-dihydroxybenzene",BHIIRUKUMCZDIB-UHFFFAOYSA-N,"InChI=1S/C10H12O3/c1-3-4-7-5-8(11)10(12)9(6-7)13-2/h3,5-6,11-12H,1,4H2,2H3",11389746,C=CCc1cc(c(c(c1)OC)O)O,,
2-iodobenzyl bromide,GQFITODJWOIYPF-UHFFFAOYSA-N,"InChI=1S/C7H6BrI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2",11426472,c1ccc(c(c1)CBr)I,,
5-O-Desmethyl Donepezil,DSMISVLYMKJMLP-UHFFFAOYSA-N,"InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3",11503234,COc1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1O,"2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one",
5-[2-[2-(2-Ethoxyphenoxy)ethylamino]propyl]-2-hydroxybenzenesulfonamide,UIDNSBDGPKUJHU-UHFFFAOYSA-N,"InChI=1S/C19H26N2O5S/c1-3-25-17-6-4-5-7-18(17)26-11-10-21-14(2)12-15-8-9-16(22)19(13-15)27(20,23)24/h4-9,13-14,21-22H,3,10-12H2,1-2H3,(H2,20,23,24)",11510266,CCOc1ccccc1OCCNC(C)Cc1ccc(c(c1)S(=O)(=O)N)O,,
KR-33028,WGKIDCRTLNUROQ-UHFFFAOYSA-N,"InChI=1S/C11H8N4OS/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14/h1-4H,(H4,13,14,15,16)",11515637,c1cc(C#N)c2cc(C(=O)NC(=N)N)sc2c1,,
Xanthurenic acid 8-O-sulfate,FNGKEPQCRRMUOC-UHFFFAOYSA-N,"InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)",11522049,c1cc2c(cc(C(=O)O)nc2c(c1)OS(=O)(=O)O)O,,
O-Desmethylvicriviroc ,KKISTQPVRGXETN-MBSDFSHPSA-N,"InChI=1S/C27H36F3N5O2/c1-18-15-34(13-14-35(18)23(16-36)21-5-7-22(8-6-21)27(28,29)30)26(4)9-11-33(12-10-26)25(37)24-19(2)31-17-32-20(24)3/h5-8,17-18,23,36H,9-16H2,1-4H3/t18-,23-/m0/s1",11548108,C[C@H]1CN(CCN1[C@@H](CO)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C,,
Vicriviroc N-oxide ,FJGWJMSLTFKZKY-CYFREDJKSA-N,"InChI=1S/C28H38F3N5O3/c1-19-16-34(14-15-35(19)24(17-39-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-33(13-11-27)26(37)25-20(2)32-18-36(38)21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1",11577561,C[C@H]1CN(CCN1[C@@H](COC)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncn(=O)c1C,,
N-Desalkylvicriviroc ,JBIGWLFHMIEHKP-ZDUSSCGKSA-N,"InChI=1S/C18H29N5O/c1-13-11-23(10-7-19-13)18(4)5-8-22(9-6-18)17(24)16-14(2)20-12-21-15(16)3/h12-13,19H,5-11H2,1-4H3/t13-/m0/s1",11587992,C[C@H]1CN(CCN1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C,,
"(4-Hydroxy-3,5-dimethoxyphenyl)-(6-methoxy-1H-indol-3-yl)methanone",ZPZUSIUTOXRAIX-UHFFFAOYSA-N,"InChI=1S/C18H17NO5/c1-22-11-4-5-12-13(9-19-14(12)8-11)17(20)10-6-15(23-2)18(21)16(7-10)24-3/h4-9,19,21H,1-3H3",11645570,COc1ccc2c(c[nH]c2c1)C(=O)c1cc(c(c(c1)OC)O)OC,,
4-hydroxyestazolam,LJIJJCXFWLORDQ-UHFFFAOYSA-N,"InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H",11666741,c1ccc(cc1)C1=NC(c2nncn2c2ccc(cc12)Cl)O,,
M3,SQPSUXCOWHFKKF-UHFFFAOYSA-N,"InChI=1S/C25H26N6O3/c32-22(33)9-5-8-21-26-25(14-3-4-15-25)24(34)31(21)16-17-10-12-18(13-11-17)19-6-1-2-7-20(19)23-27-29-30-28-23/h1-2,6-7,10-13H,3-5,8-9,14-16H2,(H,32,33)(H,27,28,29,30)",11676932,c1ccc(c(c1)c1ccc(cc1)CN1C(=NC2(CCCC2)C1=O)CCCC(=O)O)c1n[nH]nn1,,
"CP-919,230",NIJPYMIFXMKSQQ-UHFFFAOYSA-N,"InChI=1S/C8H8F3NO2/c9-8(10,11)14-6-1-2-7(13)5(3-6)4-12/h1-3,13H,4,12H2",11694142,c1cc(c(cc1OC(F)(F)F)CN)O,,
"1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]- propoxy]-3-hydroxyphenyl]ethanone",JRAOALKNNYGKLE-UHFFFAOYSA-N,"InChI=1S/C23H25FN2O4/c1-15(27)17-3-6-21(20(28)13-17)29-12-2-9-26-10-7-16(8-11-26)23-19-5-4-18(24)14-22(19)30-25-23/h3-6,13-14,16,28H,2,7-12H2,1H3",11742411,CC(=O)c1ccc(c(c1)O)OCCCN1CCC(CC1)c1c2ccc(cc2on1)F,,
Galantamine N-oxide,LROQBKNDGTWXET-FVWDGWMTSA-N,"InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1",11748698,CN1(=O)CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OC)O,,
Hydroxynefazodone,VKGQYGXMUUBRBD-UHFFFAOYSA-N,"InChI=1S/C25H32ClN5O3/c1-20(32)24-27-31(25(33)30(24)17-18-34-23-9-3-2-4-10-23)12-6-11-28-13-15-29(16-14-28)22-8-5-7-21(26)19-22/h2-5,7-10,19-20,32H,6,11-18H2,1H3",11755137,CC(c1nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c(=O)n1CCOc1ccccc1)O,,
21-Hydroxymontelukast,CHRNGXJVKOMERP-FPUIOERCSA-N,"InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32-/m1/s1",11801753,CC(C)(c1ccccc1[C@@H](C[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCC1(CC1)CC(=O)O)O)O,,
Norpatchoulenol,OSQSDJNIURJARY-MHDGFBEUSA-N,"InChI=1S/C14H22O/c1-12(2)10-6-8-13(3)11(9-10)5-4-7-14(12,13)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14-/m1/s1",11830601,CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C=CC[C@@]13O)C2,,
(s)-venlafaxine,PNVNVHUZROJLTJ-MRXNPFEDSA-N,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1",11846746,CN(C)C[C@H](c1ccc(cc1)OC)C1(CCCCC1)O,,
Tetrahydrocurcumin,PNTMRHGYQCMNCZ-SSZFMOIBSA-N,"InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13-",11895692,COc1cc(CC/C(=C/C(=O)CCc2ccc(c(c2)OC)O)/O)ccc1O,,
8-HETE,NLUNAYAEIJYXRB-HEJOTXCHSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+",11976122,CCCCC/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)O,,
N-Desmethylrosiglitazone ,ZJQTVMXUIGXRMR-UHFFFAOYSA-N,"InChI=1S/C17H17N3O3S/c21-16-14(24-17(22)20-16)11-12-4-6-13(7-5-12)23-10-9-19-15-3-1-2-8-18-15/h1-8,14H,9-11H2,(H,18,19)(H,20,21,22)",12000328,c1ccnc(c1)NCCOc1ccc(cc1)CC1C(=NC(=O)S1)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",LNOHXHDWGCMVCO-XTLXVGOWSA-N,"InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22?/m0/s1",12133317,COc1c(cc(c2c(=O)cc(c3ccccc3)oc12)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Rosuvastatin,BPRHUIZQVSMCRT-RJCHQFKYSA-N,"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m0/s1",12136803,CC(C)c1c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)c(c2ccc(cc2)F)nc(n1)N(C)S(=O)(=O)C,,
4-[(2R)-2-Aminopropyl]phenol,GIKNHHRFLCDOEU-SSDOTTSWSA-N,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1",12234986,C[C@H](Cc1ccc(cc1)O)N,,
senecionine,HKODIGSRFALUTA-RCDLFFMESA-N,"InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14+,15+,18+/m0/s1",12299899,C/C=C\1/C[C@H](C)[C@](C)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)O,,
3s14s-ochratoxin a,RWQKHEORZBHNRI-BONVTDFDSA-N,"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m0/s1",12313657,C[C@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=N[C@@H](Cc1ccccc1)C(=O)O)O)Cl,,
Estradiol,VOXZDWNPVJITMN-UYTYNIKBSA-N,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18-/m1/s1",12313794,C[C@@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@H]2O)O,,
schembl29464,SEQDDYPDSLOBDC-HNNXBMFYSA-N,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m0/s1",12325869,CN1c2ccc(cc2C(=N[C@H](C1=O)O)c1ccccc1)Cl,,
Malathion,JXSJBGJIGXNWCI-SVGMAFHSNA-N,"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m1/s1",12358970,CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,,
BFA,AFEOKIGLYCQHAZ-UHFFFAOYSA-N,"InChI=1S/C12H12O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8H2",12364396,c1ccc(cc1)Cc1cc(CO)co1,,
CTK0G1203,IVVNZDGDKPTYHK-SNVBAGLBSA-N,"InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/t10-/m1/s1",12428581,C[C@H](C(C)(C)C)NC(=NC#N)N=c1cc[nH]cc1,,
thymol sulfate,NODSEPOUFZPJEQ-UHFFFAOYSA-N,"InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)",12456386,CC(C)c1ccc(C)cc1OS(=O)(=O)O,,
7-hydroxy-4-(aminomethyl)-coumarin (HAMC),HVMBPUABKRKNPU-UHFFFAOYSA-N,"InChI=1S/C10H9NO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5,11H2",12514021,c1cc2c(cc(=O)oc2cc1O)CN,,
De-benzylated nicardipine,ZYQSJVQRWNAWHO-UHFFFAOYSA-N,"InChI=1S/C19H23N3O6/c1-11-15(18(23)27-4)17(13-6-5-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-8-20-3/h5-7,10,17,20-21H,8-9H2,1-4H3",12529164,CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OCCNC)C(=O)OC,,
5-Hydroxy-paeonol,TXBDGLVJCSOBLF-UHFFFAOYSA-N,"InChI=1S/C9H10O4/c1-5(10)6-3-8(12)9(13-2)4-7(6)11/h3-4,11-12H,1-2H3",12543919,CC(=O)c1cc(c(cc1O)OC)O,,
1'-nitrosonornicotine,XKABJYQDMJTNGQ-VIFPVBQESA-N,"InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1",12613538,c1cc(cnc1)[C@@H]1CCCN1N=O,,
2-Hydroxyibuprofen,UJHKVYPPCJBOSG-VIFPVBQESA-N,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)/t9-/m0/s1",12617415,C[C@@H](c1ccc(cc1)CC(C)(C)O)C(=O)O,,
S-2-[4-(3-methyl-2-thienyl)phenyl]propionic acid,DTOPKPBTCXKNFF-UHFFFAOYSA-N,"InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)",12769847,Cc1ccsc1c1ccc(cc1)C(C)C(=O)O,,
"4-(7-Hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid",KNVADAPHVNKTEP-UHFFFAOYSA-N,"InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)",12771428,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(=O)CC1CC3O,,
(r)-azelastine,MBUVEWMHONZEQD-GOSISDBHSA-N,"InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1",12831280,CN1CCC[C@H](CC1)n1c(=O)c2ccccc2c(Cc2ccc(cc2)Cl)n1,,
(s)-azelastine,MBUVEWMHONZEQD-SFHVURJKSA-N,"InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1",12831281,CN1CCC[C@@H](CC1)n1c(=O)c2ccccc2c(Cc2ccc(cc2)Cl)n1,,
demethylmetalaxyl,HOOCPOQCHBHJLU-UHFFFAOYSA-N,"InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(12(17)8-16)11(3)14(18)19-4/h5-7,11,16H,8H2,1-4H3",12878837,Cc1cccc(C)c1N(C(C)C(=O)OC)C(=O)CO,"Methyl 2-(N-(2-hydroxyacetyl)-2,6-dimethylanilino)propanoate",
Zotepine -oxide,GPQLECKPRFIPAC-UHFFFAOYSA-N,"InChI=1S/C18H18ClNO2S/c1-20(2)9-10-22-16-11-13-5-3-4-6-17(13)23(21)18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3",12882299,CN(C)CCOC1=Cc2ccccc2S(=O)c2ccc(cc12)Cl,,
2-Hydroxy-zotepine,MCQGRTOFLHWZAG-UHFFFAOYSA-N,"InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-10-12-9-14(21)4-6-17(12)23-18-5-3-13(19)11-15(16)18/h3-6,9-11,21H,7-8H2,1-2H3",12882318,CN(C)CCOC1=Cc2cc(ccc2Sc2ccc(cc12)Cl)O,,
3-Hydroxy-zotepine,MOEFMTBUTHFFHY-UHFFFAOYSA-N,"InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3",12882320,CN(C)CCOC1=Cc2ccc(cc2Sc2ccc(cc12)Cl)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",JBFOLLJCGUCDQP-DAZJWRSOSA-N,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1",12912213,c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
Norhydromorphone,JGORUXKMRLIJSV-UHFFFAOYSA-N,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-11,16,18H,3-4,6-8H2,1H3",13001737,COc1ccc2CC3C4CCC(=O)C5C4(CCN3)c2c1O5,,
3-Hydroxy-7-ethoxycourmarin,OCCRKOWLAVGGOA-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-2-14-10-6-9-7(5-8(10)12)3-4-11(13)15-9/h3-6,12H,2H2,1H3",13031686,CCOc1cc2c(ccc(=O)o2)cc1O,,
Metalaxyl acid,ZRIKZVLHMGYCIR-UHFFFAOYSA-N,"InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)",13073467,Cc1cccc(C)c1N(C(C)C(=O)O)C(=O)COC,,
2-Dechloroethylifosfamide,ROGLJLJCDSTWBN-LLVKDONJSA-N,"InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9)/t11-/m1/s1",13093129,C1CN(CCCl)[P@@](=O)(N)OC1,,
13-Hydroxytetradecanoic acid,KNFJWKJXKURGQU-UHFFFAOYSA-N,"InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",13111890,CC(CCCCCCCCCCCC(=O)O)O,,
3-Hydroxyquinidine,BSRUJCFCZKMFMB-LGWHJFRWSA-N,"InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20+/m0/s1",13217486,C=C[C@]1(CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccc(cc12)OC)O)O,,
"7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-ol",AUGPQGAHOGVIOZ-UHFFFAOYSA-N,"InChI=1S/C17H15ClN4OS/c1-3-10-8-12-14(11-6-4-5-7-13(11)18)19-16(23)15-21-20-9(2)22(15)17(12)24-10/h4-8,16,23H,3H2,1-2H3",13218672,CCc1cc2C(=NC(c3nnc(C)n3c2s1)O)c1ccccc1Cl,,
N-(2-methoxyphenyl)hydroxylamine,VJZCVIHHXKSOIN-UHFFFAOYSA-N,"InChI=1S/C7H9NO2/c1-10-7-5-3-2-4-6(7)8-9/h2-5,8-9H,1H3",13226840,COc1ccccc1NO,,
Mikwelianin,DUBCCGAQYVUYEU-MBIBTLSJSA-N,"InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1",13258914,c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
3-O-methoxyestradiol,MMKYSUOJWFKECQ-SSTWWWIQSA-N,"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",13267935,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)OC)[C@@H]1CC[C@@H]2O,,
Zotepine N-oxide,IZIOJMRQCYPVQW-UHFFFAOYSA-N,"InChI=1S/C18H18ClNO2S/c1-20(2,21)9-10-22-16-11-13-5-3-4-6-17(13)23-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3",13309858,CN(=O)(C)CCOC1=Cc2ccccc2Sc2ccc(cc12)Cl,,
"7-Methyl-8,9-dihydronaphtho[1,2-b]quinoline-8,9-diol",PIMRBXVJGSKTOZ-UHFFFAOYSA-N,"InChI=1S/C18H15NO2/c1-10-12-7-6-11-4-2-3-5-13(11)17(12)19-14-8-9-15(20)18(21)16(10)14/h2-9,15,18,20-21H,1H3",13332617,Cc1c2ccc3ccccc3c2nc2C=CC(C(c12)O)O,,
O-Desmethylnaproxen,XWJUDDGELKXYNO-QMMMGPOBSA-N,"InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m0/s1",13393711,C[C@@H](c1ccc2cc(ccc2c1)O)C(=O)O,Desmethylnaproxen ,
6-Hydroxyrebamipide,IMRUHDNHNAKMPT-UHFFFAOYSA-N,"InChI=1S/C19H15ClN2O5/c20-12-3-1-10(2-4-12)18(25)22-16(19(26)27)7-11-8-17(24)21-15-6-5-13(23)9-14(11)15/h1-6,8-9,16,23H,7H2,(H,21,24)(H,22,25)(H,26,27)",13471531,c1cc(ccc1C(=O)NC(Cc1cc(nc2ccc(cc12)O)O)C(=O)O)Cl,,
(R)-D-617,WLOBUUJURNEQCL-QGZVFWFLSA-N,"InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3/t17-/m1/s1",13537153,CC(C)[C@@](CCCNC)(C#N)c1ccc(c(c1)OC)OC,,
D-617,WLOBUUJURNEQCL-UHFFFAOYSA-N,"InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3",93168,CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC,,
Mono-hydroxy-methoxychlor,BUZUQNXGKRJIJT-YQTOOIBONA-N,"InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3/t14-/m0/s1",13590210,COc1ccc(cc1)[C@H](c1ccc(cc1)O)C(Cl)(Cl)Cl,,
17alpha-hydroxymifepristone ,ULLTWLWXPJPTQG-GCNJZUOMSA-N,"InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1",13605512,C[C@]12C[C@H](c3ccc(cc3)N(C)C)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CCO)O,,
Norethylmorphine,YCZKZYXHGKGDNL-UHFFFAOYSA-N,"InChI=1S/C18H21NO3/c1-2-21-14-6-3-10-9-12-11-4-5-13(20)17-18(11,7-8-19-12)15(10)16(14)22-17/h3-6,11-13,17,19-20H,2,7-9H2,1H3",13728875,CCOc1ccc2CC3C4C=CC(C5C4(CCN3)c2c1O5)O,,
Endosulfan sulfate,AAPVQEMYVNZIOO-GXZSMAFLSA-N,"InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4-,7-,8+/m0/s1",13766812,C1[C@H]2[C@H](COS(=O)(=O)O1)[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid",FJAZVHYPASAQKM-AYGAEXAVSA-N,"InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23?,24+/m1/s1",13783435,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
17-beta-Estradiol-3-glucuronide,MUOHJTRCBBDUOW-BFXFFQJBSA-N,"InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1",13783824,C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
12-HETE,ZNHVWPKMFKADKW-VXBMJZGYSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+",13786989,CCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O,,
3-O-methoxyestrone,YBCPNMOFBUWYTP-QPWUGHHJSA-N,"InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1",13831793,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)OC)[C@@H]1CCC2=O,,
6-beta-OH DEXAMETHASONE,RVBSTEHLLHXILB-AWKJOQOESA-N,"InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16?,17+,19+,20+,21+,22+/m1/s1",13848411,C[C@@H]1C[C@H]2[C@@H]3CC(C4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F)O,,
(S)-Methylenedioxyethylamphetamine,PVXVWWANJIWJOO-VIFPVBQESA-N,"InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3/t9-/m0/s1",13909090,CCN[C@@H](C)Cc1ccc2c(c1)OCO2,,
"17-Hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",BTSSMZMOPXYSID-QLKAYGNNSA-N,"InChI=1S/C28H35NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h3-5,7-8,13,16,23-25,29-30,32H,6,9-12,14-15,17H2,1-2H3/b13-3+",13911053,CC12CC(c3ccc(cc3)NC)C3=C4CCC(=O)C=C4CCC3C1CCC2(/C=C/CO)O,,
Gypsogenin 3-O-b-D-glucuronide,NUSHOJSYOLRGAX-UHFFFAOYSA-N,"InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)",13919536,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(C=O)C5CCC34C)OC3C(C(C(C(C(=O)O)O3)O)O)O)C2C1)C(=O)O,,
14-(R)-hydroxy-CLAR,BLPFDXNVUDZBII-UHFFFAOYSA-N,"InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3",13921564,CC1CC(C)(C(C(C)C(C(C)C(=O)OC(C(C)O)C(C)(C(C(C)C1=O)O)O)OC1CC(C)(C(C(C)O1)O)OC)OC1C(C(CC(C)O1)N(C)C)O)OC,,
N-desmethyl-CLAR,CIJTVUQEURKBDL-UHFFFAOYSA-N,"InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3",13923912,CCC1C(C)(C(C(C)C(=O)C(C)CC(C)(C(C(C)C(C(C)C(=O)O1)OC1CC(C)(C(C(C)O1)O)OC)OC1C(C(CC(C)O1)NC)O)OC)O)O,,
Estrone 2-O-glucuronide,DQNRWYSYNOPGQY-FKYASPJISA-N,"InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1",14016224,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)O)[C@@H]1CCC2=O,,
Estradiol 2-O-glucuronide,JWRIQYSRJXLEHG-OBRRSLBQSA-N,"InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1",14016228,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)O)[C@@H]1CC[C@@H]2O,,
zinc188,SLFGIOIONGJGRT-CQSZACIVSA-N,"InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m1/s1",14050068,C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(cc12)C#N,,
"(2S,3S,4S,5R)-6-[5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",MBWOCQLTCWTIJE-MBIBTLSJSA-N,"InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21?/m0/s1",14058645,c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
taxol,RCINICONZNJXQF-YUKVPPSFSA-N,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38+,40-,45+,46-,47+/m0/s1",14060306,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C,,
fenchone metabo1,HUCDGRHTEUBMQF-UHFFFAOYSA-N,"InChI=1S/C10H16O2/c1-9-4-3-7(5-9)10(2,6-11)8(9)12/h7,11H,3-6H2,1-2H3",14080459,CC12CCC(C1)C(C)(CO)C2=O,,
7-Hydroxyetodolac,LOALFJPXZIHKNH-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)",14112821,CCc1c(ccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12)O,,
11-HETE,GCZRCCHPLVMMJE-RLZWZWKOSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+",14123410,CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O,,
N-monodemethylolopatadine,VQMJUHOJPCPUAM-IDUWFGFVSA-N,"InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-",14127209,CNCC/C=C\1/c2ccccc2COc2ccc(cc12)CC(=O)O,,
6-Hydroxyetodolac,GQHWDDBALZVXBU-UHFFFAOYSA-N,"InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)",14146232,CCc1cc(cc2c3CCOC(CC)(CC(=O)O)c3[nH]c12)O,,
"2,4-diene-VPA",UUILWXIBBZVJDU-ALCCZGGFSA-N,"InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5-",14178878,C=C/C=C(/CCC)\C(=O)O,,
"Aflatoxin B1 exo 8,9-epoxide",KHBXRZGALJGBPA-UHFFFAOYSA-N,"InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3",14189358,COc1cc2c(C3C4C(O4)OC3O2)c2c1c1CCC(=O)c1c(=O)o2,,
4-Hydroxyclobazam,NKSXJAYACJZMBM-UHFFFAOYSA-N,"InChI=1S/C16H13ClN2O3/c1-18-13-7-2-10(17)8-14(13)19(16(22)9-15(18)21)11-3-5-12(20)6-4-11/h2-8,20H,9H2,1H3",14275474,CN1c2ccc(cc2N(c2ccc(cc2)O)C(=O)CC1=O)Cl,,
hyocholic acid (HCA),COCMFMBNEAMQMA-UHFFFAOYSA-N,"InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)",14298688,CC(CCC(=O)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(CC1C(C3O)O)O,,
2alpha-Hydroxytestosterone ,ZOIPFFUVGMVQGE-DTQPDNRZSA-N,"InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1",14311666,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](C[C@]34C)O)[C@@H]1CC[C@@H]2O,,
2beta-Hydroxytestosterone ,ZOIPFFUVGMVQGE-LXKHFVGGSA-N,"InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1",14311667,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](C[C@]34C)O)[C@@H]1CC[C@@H]2O,,
2beta-Hydroxy-progesterone,BOZZHCVRWNSXMR-QOJGXCKPSA-N,"InChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1",14311676,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)O,,
N-Desalkyl-iteraconazole,FBAPZOQKYAPBHI-UHFFFAOYSA-N,"InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)",14349865,c1cc(c(cc1Cl)Cl)C1(Cn2cncn2)OCC(COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)n2cnnc2O)O1,,
"N-[(4-{[3-(hydroxymethyl)phenyl]imino}-1,4-dihydropyridin-3-yl)sulfonyl]propane-2-carbamimidic acid",WCYVLAMJCQZUCR-UHFFFAOYSA-N,"InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)",14475217,CC(C)N=C(NS(=O)(=O)c1c[nH]ccc1=Nc1cccc(c1)CO)O,,
"2-[(5-Chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid",BCZIFDALJWPHTK-UHFFFAOYSA-N,"InChI=1S/C20H18ClNO7/c1-9-16(23)14-12(21)8-11(17(24)15(14)20(28)29-9)18(25)22-13(19(26)27)7-10-5-3-2-4-6-10/h2-6,8-9,13,16,23-24H,7H2,1H3,(H,22,25)(H,26,27)",14550626,CC1C(c2c(cc(c(c2C(=O)O1)O)C(=NC(Cc1ccccc1)C(=O)O)O)Cl)O,,
6-O-Desmethyl Donepezil,DJRBBQJREIMIEU-UHFFFAOYSA-N,"InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3",14553555,COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1O,"2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydroinden-1-one",
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-hydroxy-1H-indole-3-carboxylate,DKXQNOVTLKKEJJ-UHFFFAOYSA-N,"InChI=1S/C17H20N2O3/c1-19-10-2-3-11(19)7-13(6-10)22-17(21)15-9-18-16-5-4-12(20)8-14(15)16/h4-5,8-11,13,18,20H,2-3,6-7H2,1H3",14578801,CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccc(cc12)O,,
Quinidine-N-oxide,WVDIZKMXQMCCAA-IKJOXUIJSA-N,"InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-,22?/m0/s1",14589189,C=C[C@H]1CN2(=O)CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccc(cc12)OC)O,,
fenchone metabo3,RBJVDSYEMJHFOC-UHFFFAOYSA-N,"InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3",14606066,CC1(C)C2CC(C(C)(C2)C1=O)O,,
"3-Hydroxy-5,7-dimethoxyflavone",CPYJUQBXJXCLAY-UHFFFAOYSA-N,"InChI=1S/C17H14O5/c1-20-11-8-12(21-2)14-13(9-11)22-17(16(19)15(14)18)10-6-4-3-5-7-10/h3-9,19H,1-2H3",14606540,COc1cc(c2c(c1)oc(c1ccccc1)c(c2=O)O)OC,,
schembl9652240,FZXAQGVGSAANBR-GMSGAONNSA-N,"InChI=1S/C10H12N2OS/c1-7-9(13)12(2)10(14-7)8-4-3-5-11-6-8/h3-7,10H,1-2H3/t7-,10-/m1/s1",14649075,C[C@@H]1C(=O)N(C)[C@@H](c2cccnc2)S1,,
"3,5-dimethyl-1-oxo-2-pyridin-3-yl-1,3-thiazolidin-4-one",XDJNJKFGIISUQK-UHFFFAOYSA-N,"InChI=1S/C10H12N2O2S/c1-7-9(13)12(2)10(15(7)14)8-4-3-5-11-6-8/h3-7,10H,1-2H3",14649185,CC1C(=O)N(C)C(c2cccnc2)S1=O,,
"17-Hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",WYWIXJQPMTVGKW-UHFFFAOYSA-N,"InChI=1S/C28H37NO3/c1-27-17-24(18-4-7-20(29-2)8-5-18)26-22-11-9-21(31)16-19(22)6-10-23(26)25(27)12-14-28(27,32)13-3-15-30/h4-5,7-8,16,23-25,29-30,32H,3,6,9-15,17H2,1-2H3",14694564,CC12CC(c3ccc(cc3)NC)C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O,,
Cevimeline Sulfoxide,CFUGNFXJXCPICM-UHFFFAOYSA-N,"InChI=1S/C10H17NO2S/c1-8-13-10(7-14(8)12)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3",14716289,CC1OC2(CN3CCC2CC3)CS1=O,,
"N-(8-Azabicyclo[3.2.1]octan-3-yl)-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide",QMOMUISEPCMZDH-UHFFFAOYSA-N,"InChI=1S/C18H23ClN2O2/c1-18(2)9-10-5-11(19)6-15(16(10)23-18)17(22)21-14-7-12-3-4-13(8-14)20-12/h5-6,12-14,20H,3-4,7-9H2,1-2H3,(H,21,22)",14838375,CC1(C)Cc2cc(cc(c2O1)C(=NC1CC2CCC(C1)N2)O)Cl,,
"2,6-Dimethyl-5-(2-methylpropoxycarbonyl)-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid",DQPHLBVFFWESCR-UHFFFAOYSA-N,"InChI=1S/C19H22N2O6/c1-10(2)9-27-19(24)16-12(4)20-11(3)15(18(22)23)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,17,20H,9H2,1-4H3,(H,22,23)",14900023,CC(C)COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)O)C,,
butyl-glutathione,YGCGHOZSELIPKD-UWVGGRQHSA-N,"InChI=1S/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1",14972243,CCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
2-(pyren-1-yl)ethanol,SQBQYJJJOFDXCB-UHFFFAOYSA-N,"InChI=1S/C18H14O/c19-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,19H,10-11H2",14980287,c1cc2ccc3ccc(CCO)c4ccc(c1)c2c34,,
"2-hydroxy-N-[(piperidin-2-yl)methyl]-5-(2,2,2-trifluoroethoxy)benzamide",FNWQOVVWANCDDT-UHFFFAOYSA-N,"InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-11-4-5-13(21)12(7-11)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22)",15055937,C1CCNC(C1)CN=C(c1cc(ccc1O)OCC(F)(F)F)O,,
2-oxo-clopidogrel,AZRUDPJZBRJPHU-UHFFFAOYSA-N,"InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,15H,6-9H2,1H3",15097010,COC(=O)C(c1ccccc1Cl)N1CCC2=C(CC(=O)S2)C1,,
alpha-Hydroxyetizolam,YRJXUAYHZCDGDO-UHFFFAOYSA-N,"InChI=1S/C17H15ClN4OS/c1-9(23)14-7-12-16(11-5-3-4-6-13(11)18)19-8-15-21-20-10(2)22(15)17(12)24-14/h3-7,9,23H,8H2,1-2H3",15135972,CC(c1cc2C(=NCc3nnc(C)n3c2s1)c1ccccc1Cl)O,,
Desmethylrabeprazole-thioether,WKTPBAPTLLDMKZ-UHFFFAOYSA-N,"InChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)",15166260,Cc1c(CSc2nc3ccccc3[nH]2)nccc1OCCCO,,
(+)-fipronil,ZOCSXAVNDGMNBV-SANMLTNESA-N,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m0/s1",15278225,c1c(cc(c(c1Cl)n1c(c(c(C#N)n1)[S@](=O)C(F)(F)F)N)Cl)C(F)(F)F,,
montelukast sulfoxide,QFTNWCBEAVHLQA-XNHCCDLUSA-N,"InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1",15297728,CC(C)(c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)S(=O)CC1(CC1)CC(=O)O)O,,
"3p-Benzyloxy-5,7-dihydroxy-3,4p-dimethoxyflavone",JPEXDMDZYIHQEF-UHFFFAOYSA-N,"InChI=1S/C24H20O7/c1-28-18-9-8-15(10-19(18)30-13-14-6-4-3-5-7-14)23-24(29-2)22(27)21-17(26)11-16(25)12-20(21)31-23/h3-12,25-26H,13H2,1-2H3",15342836,COc1ccc(cc1OCc1ccccc1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC,,
"4-Methyl-2,5-cyclohexadien-1-one",PAXYTJVAGMMBQX-UHFFFAOYSA-N,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-6H,1H3",15361578,CC1C=CC(=O)C=C1,,
3-Ethyl-1H-indol-5-ol,JYVGHERHVBFYJB-UHFFFAOYSA-N,"InChI=1S/C10H11NO/c1-2-7-6-11-10-4-3-8(12)5-9(7)10/h3-6,11-12H,2H2,1H3",15366337,CCc1c[nH]c2ccc(cc12)O,,
"(2S,3S,4S,5R)-6-[5-(5,7-Dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",JDOFZOKGCYYUER-DAZJWRSOSA-N,"InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1",15372481,c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"dibenzo[a,l]pyrene-11,12- diol",MIKPSGCFJZJLRS-UHFFFAOYSA-N,"InChI=1S/C24H14O2/c25-20-11-10-18-19(24(20)26)12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(18)22(14)21(13)16/h1-12,25-26H",15418687,c1ccc2c(c1)c1cccc3ccc4cc5c(ccc(c5O)O)c2c4c13,,
schembl237672,IWAUXKQGXMTXLR-UHFFFAOYSA-N,"InChI=1S/C18H26NO3/c1-6-19(4,7-2)11-10-16-13(3)15-9-8-14(21-5)12-17(15)22-18(16)20/h8-9,12H,6-7,10-11H2,1-5H3/q+1",15487106,CC[N+](C)(CC)CCc1c(C)c2ccc(cc2oc1=O)OC,,
"4-hydroxy-2p,3,5-trichlorobiphenyl",XLRWQPVYQISORN-UHFFFAOYSA-N,"InChI=1S/C12H7Cl3O/c13-9-4-2-1-3-8(9)7-5-10(14)12(16)11(15)6-7/h1-6,16H",15543903,c1ccc(c(c1)c1cc(c(c(c1)Cl)O)Cl)Cl,,
Aflatoxin M1 ,MJBWDEQAUQTVKK-IAGOWNOFSA-N,"InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1",15558498,COc1cc2c(c3c1c1CCC(=O)c1c(=O)o3)[C@@]1(C=CO[C@@H]1O2)O,,
arverapamil,UPKQNCPKPOLASS-AREMUKBSSA-N,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3/t26-/m1/s1",15593907,CC(C)[C@@](CCCNCCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC,"dexverapamil, N-demethyl",Norverapamil
"dibenzo(a,h)anthracene 1,2-epoxide",KRMRQHCFOIRUMJ-UHFFFAOYSA-N,"InChI=1S/C22H14O/c1-2-4-17-13(3-1)5-7-15-12-19-16(11-18(15)17)8-6-14-9-10-20-22(23-20)21(14)19/h1-12,20,22H",15629705,c1ccc2c(c1)ccc1cc3c(ccc4C=CC5C(c34)O5)cc21,,
Mequitazine,FXKSIMKLXMWGEF-UHFFFAOYSA-N,"InChI=1S/C20H22N2S/c1-3-7-18-16(5-1)22(17-6-2-4-8-19(17)23-18)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2",15662541,c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1ccccc1S2,,
ondansetron 8-O-sulfate,FKMUSAHZDJNPJY-UHFFFAOYSA-N,"InChI=1S/C18H19N3O5S/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)22)13-4-3-5-15(17(13)20(14)2)26-27(23,24)25/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,23,24,25)",15700432,Cc1nccn1CC1CCc2c(c3cccc(c3n2C)OS(=O)(=O)O)C1=O,,
16beta-Hydroxytestosterone ,YMCWOAZGWMZGQT-KYQPOWKGSA-N,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1",15708880,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]([C@@H]2O)O,,
Hydroxy-Docetaxel,HABZZLXXUPZIJD-VCVYQWHSSA-N,"InChI=1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1",15765778,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(O)OC(C)(C)CO)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O,,
N-methyl 7-hydroxy-4-(aminomethyl)-coumarin,JQLGMEHNJJQLNB-UHFFFAOYSA-N,"InChI=1S/C11H11NO3/c1-12-6-7-4-11(14)15-10-5-8(13)2-3-9(7)10/h2-5,12-13H,6H2,1H3",15896064,CNCc1cc(=O)oc2cc(ccc12)O,,
4'-Hydroxy-PhIP,UGJXOCBVCWTJFP-UHFFFAOYSA-N,"InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)",15897928,Cn1c2cc(cnc2[nH]c1=N)c1ccc(cc1)O,,
6'-exomethylene,WDTQWJUBUXHODX-BGYTUHEHSA-N,"InChI=1S/C25H36O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,16,18-21,23,26H,2,6,9-10,12-14H2,1,3-5H3/t16-,18+,19+,20-,21-,23-/m0/s1",15925972,CCC(C)(C)C(=O)O[C@H]1CC(=C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12,,
"3-Hydroxy-6-methyl-3p,4p-methylenedioxyflavone",KWAOBWWDFBQFGR-UHFFFAOYSA-N,"InChI=1S/C17H12O5/c1-9-2-4-12-11(6-9)15(18)16(19)17(22-12)10-3-5-13-14(7-10)21-8-20-13/h2-7,19H,8H2,1H3",15939984,Cc1ccc2c(c1)c(=O)c(c(c1ccc3c(c1)OCO3)o2)O,,
Ziprasidone Sulfoxide,XYYQWGUKBVTGJQ-UHFFFAOYSA-N,"InChI=1S/C21H21ClN4O2S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29(28)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)",15959407,c1ccc2c(c1)c(ns2=O)N1CCN(CCc2cc3CC(=Nc3cc2Cl)O)CC1,,
"(2S,3S,4S,5R)-6-[1-[(2,4-Dichlorophenyl)methyl]indazole-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",NGXCZUKKEQMKRC-KHYATNAISA-N,"InChI=1S/C21H18Cl2N2O8/c22-10-6-5-9(12(23)7-10)8-25-13-4-2-1-3-11(13)14(24-25)20(31)33-21-17(28)15(26)16(27)18(32-21)19(29)30/h1-7,15-18,21,26-28H,8H2,(H,29,30)/t15-,16-,17+,18-,21?/m0/s1",16042756,c1ccc2c(c1)c(C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)nn2Cc1ccc(cc1Cl)Cl,,
Erlotinib M14,MTLKTHNRZJKPRP-UHFFFAOYSA-N,"InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)",16045730,C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCO)OCCOC,2-({4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)quinazolin-7-yl}oxy)ethan-1-ol,
reduced_haloperidol,WNZBBTJFOIOEMP-FQEVSTJZSA-N,"InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1",16048564,C(C[C@@H](c1ccc(cc1)F)O)CN1CCC(CC1)(c1ccc(cc1)Cl)O,,
Didemethylated mifepristone,MIPBCIAEOBOEKD-YEEPMTPTSA-N,"InChI=1S/C27H31NO2/c1-3-13-27(30)14-12-24-22-10-6-18-15-20(29)9-11-21(18)25(22)23(16-26(24,27)2)17-4-7-19(28)8-5-17/h4-5,7-8,15,22-24,30H,6,9-12,14,16,28H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1",16654965,CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N)O,,
"8,14-dihydroxy-efavirenz",WILFXLMJFSKQRP-ZDUSSCGKSA-N,"InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)/t13-/m0/s1",16725849,C1CC1(C#C[C@]1(c2cc(cc(c2N=C(O)O1)O)Cl)C(F)(F)F)O,,
"(E)-7-[4-(4-Fluorophenyl)-6-(1-hydroxypropan-2-yl)-5-(methoxymethyl)-2-propan-2-ylpyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",RLSAPOCPFJPPQD-MDZDMXLPSA-N,"InChI=1S/C26H34FNO6/c1-15(2)25-21(10-9-19(30)11-20(31)12-23(32)33)24(17-5-7-18(27)8-6-17)22(14-34-4)26(28-25)16(3)13-29/h5-10,15-16,19-20,29-31H,11-14H2,1-4H3,(H,32,33)/b10-9+",17774619,CC(C)c1c(/C=C/C(CC(CC(=O)O)O)O)c(c2ccc(cc2)F)c(COC)c(C(C)CO)n1,,
(4-Nonylphenyl) hydrogen sulfate,CQGBQHVFCCEEPW-UHFFFAOYSA-N,"InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)",18186063,CCCCCCCCCc1ccc(cc1)OS(=O)(=O)O,,
"methyl 6,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",MIUYYRGOYGWVDO-UHFFFAOYSA-N,"InChI=1S/C21H26N2O4/c1-27-21(26)19-15-9-17-20-14(13-4-3-12(24)8-16(13)22-20)6-7-23(17)10-11(15)2-5-18(19)25/h3-4,8,11,15,17-19,22,24-25H,2,5-7,9-10H2,1H3",18412807,COC(=O)C1C2CC3c4c(CCN3CC2CCC1O)c1ccc(cc1[nH]4)O,,
"Methyl 7,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate",XKJJSWXADRRQKQ-UHFFFAOYSA-N,"InChI=1S/C21H26N2O4/c1-27-21(26)19-14-9-17-20-13(15-8-12(24)3-4-16(15)22-20)6-7-23(17)10-11(14)2-5-18(19)25/h3-4,8,11,14,17-19,22,24-25H,2,5-7,9-10H2,1H3",18412844,COC(=O)C1C2CC3c4c(CCN3CC2CCC1O)c1cc(ccc1[nH]4)O,,
"3-methylindole-2,3-epoxide",WHTZCVZCHNDLHB-UHFFFAOYSA-N,"InChI=1S/C9H9NO/c1-9-6-4-2-3-5-7(6)10-8(9)11-9/h2-5,8,10H,1H3",18427220,CC12c3ccccc3NC1O2,,
JNJ-10198409 N-glucuronide B,SAGRGZOVMGNLOV-UHFFFAOYSA-N,"InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)28(27-22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,29-31H,6H2,1-2H3,(H,26,27)(H,32,33)",18445703,COc1cc2Cc3c(c2cc1OC)n(C1C(C(C(C(C(=O)O)O1)O)O)O)[nH]c3=Nc1cccc(c1)F,,
JNJ-10198409 N-glucuronide C,SEOXPQXQARYLQL-UHFFFAOYSA-N,"InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)26-27-22(14)28(12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,29-31H,6H2,1-2H3,(H,26,27)(H,32,33)",18445712,COc1cc2Cc3c(c2cc1OC)[nH]nc3N(c1cccc(c1)F)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-2-hydroxyethanone",BGCPETUXPSZMBH-UHFFFAOYSA-N,"InChI=1S/C24H27FN2O5/c1-30-23-13-17(20(29)15-28)3-6-21(23)31-12-2-9-27-10-7-16(8-11-27)24-19-5-4-18(25)14-22(19)32-26-24/h3-6,13-14,16,28H,2,7-12,15H2,1H3",18467218,COc1cc(ccc1OCCCN1CCC(CC1)c1c2ccc(cc2on1)F)C(=O)CO,,
"(2S,3S,4S,5R)-6-[[(4R,4Ar,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",WAEXKFONHRHFBZ-QMGRMYLDSA-N,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1",18595497,CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(4-methoxyphenoxy)oxane-2-carboxylic acid",OPHAIPSAIQWLKD-NJMOVEGISA-N,"InChI=1S/C13H16O8/c1-19-6-2-4-7(5-3-6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13?/m0/s1",18654381,COc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-methyleneindolenine,BCNUXXXHEIUHJB-UHFFFAOYSA-O,"InChI=1S/C9H7N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H2/p+1",18763384,C=C1C=[NH+]c2ccccc12,,
Erlotinib M18,PKUSDEYOSFKCTN-UHFFFAOYSA-N,"InChI=1S/C19H17N3O3/c1-3-13-5-4-6-14(9-13)22-19-15-10-17(23)18(25-8-7-24-2)11-16(15)20-12-21-19/h1,4-6,9-12,23H,7-8H2,2H3,(H,20,21,22)",18925065,C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC)O,,
"CP-616,762",MVXRTLWIKNHZBT-UHFFFAOYSA-N,"InChI=1S/C31H38N2O3/c1-31(35,21-34)26-13-14-27(36-2)25(19-26)20-32-29-24-15-17-33(18-16-24)30(29)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,28-30,32,34-35H,15-18,20-21H2,1-2H3",18928631,CC(CO)(c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC)O,,
"5-[(3,5-Ditert-butyl-4-hydroxyphenyl)methyl]-1-oxo-1,3-thiazolidin-4-one",GFFXGNKATQVCIR-UHFFFAOYSA-N,"InChI=1S/C18H27NO3S/c1-17(2,3)12-7-11(8-13(15(12)20)18(4,5)6)9-14-16(21)19-10-23(14)22/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)",18936387,CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CC1C(=NCS1=O)O,,
4-(2-{5-[2-(Dipropylamino)ethyl]-2-methoxyphenoxy}ethyl)phenol,XGMGOPZOOJNJPJ-UHFFFAOYSA-N,"InChI=1S/C23H33NO3/c1-4-14-24(15-5-2)16-12-20-8-11-22(26-3)23(18-20)27-17-13-19-6-9-21(25)10-7-19/h6-11,18,25H,4-5,12-17H2,1-3H3",18986923,CCCN(CCC)CCc1ccc(c(c1)OCCc1ccc(cc1)O)OC,,
5-Hydroxy-riluzole,ABPVPMBDUVEIQV-UHFFFAOYSA-N,"InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-5-2-6-3(1-4(5)14)13-7(12)16-6/h1-2,14H,(H2,12,13)",19063893,c1c2c(cc(c1O)OC(F)(F)F)sc(=N)[nH]2,,
O-demethyl-KR-60436,GGMKFKAZYCZEKA-UHFFFAOYSA-N,"InChI=1S/C21H20F3N3O3/c1-12-11-13(29)5-6-16(12)27-9-7-15-19(27)14-3-2-4-17(30-21(22,23)24)18(14)26-20(15)25-8-10-28/h2-6,11,28-29H,7-10H2,1H3,(H,25,26)",19369784,Cc1cc(ccc1N1CCc2c1c1cccc(c1[nH]c2=NCCO)OC(F)(F)F)O,,
4-hydroxyphenyl-2-propenoic acid,SVTBKBTZCWQLGX-UHFFFAOYSA-N,"InChI=1S/C9H8O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-5,10H,1H2,(H,11,12)",19424742,C=C(c1ccc(cc1)O)C(=O)O,,
"2-Quinolinemethanol, alpha-ethyl-",NZUSIRTZUGQDDG-UHFFFAOYSA-N,"InChI=1S/C12H13NO/c1-2-12(14)11-8-7-9-5-3-4-6-10(9)13-11/h3-8,12,14H,2H2,1H3",19432906,CCC(c1ccc2ccccc2n1)O,,
"2,6-Diethyl-N-(methoxymethyl)aniline",QLHHMZDLAILAIS-UHFFFAOYSA-N,"InChI=1S/C12H19NO/c1-4-10-7-6-8-11(5-2)12(10)13-9-14-3/h6-8,13H,4-5,9H2,1-3H3",19433721,CCc1cccc(CC)c1NCOC,,
OT-7100 M5,WMLBPFXDYDINND-UHFFFAOYSA-N,"InChI=1S/C10H14N4/c1-2-3-4-8-7-9(11)14-10(13-8)5-6-12-14/h5-7H,2-4,11H2,1H3",19709702,CCCCc1cc(N)n2c(ccn2)n1,,
8-Hydroxy-ondansetron,XVDKMEPUFIAQFH-UHFFFAOYSA-N,"InChI=1S/C18H19N3O2/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)23)13-4-3-5-15(22)17(13)20(14)2/h3-5,8-9,12,22H,6-7,10H2,1-2H3",19734439,Cc1nccn1CC1CCc2c(c3cccc(c3n2C)O)C1=O,,
"6-Hydroxy-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one",UUQDYYPVWUOAOE-UHFFFAOYSA-N,"InChI=1S/C17H18N4O2/c1-10-12(19-9-18-10)8-21-7-6-13-15(17(21)23)11-4-3-5-14(22)16(11)20(13)2/h3-5,9,22H,6-8H2,1-2H3,(H,18,19)",19799269,Cc1c(CN2CCc3c(c4cccc(c4n3C)O)C2=O)[nH]cn1,,
5-amino-2-hydroxy-N-methylbenzamide,TZEPFEDEUUHBDU-UHFFFAOYSA-N,"InChI=1S/C8H10N2O2/c1-10-8(12)6-4-5(9)2-3-7(6)11/h2-4,11H,9H2,1H3,(H,10,12)",19822904,CN=C(c1cc(ccc1O)N)O,,
"N-(1-Hydroxy-2-methylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide",MFUJYZCMHDCXGQ-UHFFFAOYSA-N,"InChI=1S/C23H36N2O3/c1-21(2,13-26)25-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)24-18)16(14)9-11-22(15,17)3/h10,12,14-18,26H,5-9,11,13H2,1-4H3,(H,24,27)(H,25,28)",20034539,CC(C)(CO)N=C(C1CCC2C3CCC4C(C)(C=CC(=N4)O)C3CCC12C)O,,
Methyl N-(2-(hydroxymethyl)-6-methylphenyl)-N-(methoxyacetyl)-DL-alanine,JRTUFKUEKGCXQP-UHFFFAOYSA-N,"InChI=1S/C15H21NO5/c1-10-6-5-7-12(8-17)14(10)16(13(18)9-20-3)11(2)15(19)21-4/h5-7,11,17H,8-9H2,1-4H3",20055269,Cc1cccc(CO)c1N(C(C)C(=O)OC)C(=O)COC,,
N-Ethyl-N-(1-hydroxyethyl)formamide,IHYALPORFKQQIE-UHFFFAOYSA-N,"InChI=1S/C5H11NO2/c1-3-6(4-7)5(2)8/h4-5,8H,3H2,1-2H3",20086843,CCN(C=O)C(C)O,,
6-Hydroxy-ondansetron,LMMFEGYKXLPLFC-UHFFFAOYSA-N,"InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-5-16-17(18(12)23)14-9-13(22)4-6-15(14)20(16)2/h4,6-9,12,22H,3,5,10H2,1-2H3",20152440,Cc1nccn1CC1CCc2c(c3cc(ccc3n2C)O)C1=O,,
"2-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one",WLVZLZINXQKTMZ-UHFFFAOYSA-N,"InChI=1S/C19H28ClN5O2/c1-3-24-18(15(2)26)21-25(19(24)27)9-5-8-22-10-12-23(13-11-22)17-7-4-6-16(20)14-17/h4,6-7,14-15,26H,3,5,8-13H2,1-2H3",20234063,CCn1c(C(C)O)nn(CCCN2CCN(CC2)c2cccc(c2)Cl)c1=O,,
DHABB,ZVTVIPHSXNUZQH-UHFFFAOYSA-N,"InChI=1S/C10H15NO2/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,12-13H,2,5,11H2,1H3",20329954,CCC(Cc1ccc(c(c1)O)O)N,,
6'-Hydroxy-O-desmethylangolensin,IEFUAUZFJJOQMC-UHFFFAOYSA-N,"InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3",20601635,CC(c1ccc(cc1)O)C(=O)c1c(cc(cc1O)O)O,,
"Methyl 17-(2-hydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",FRCVRUHRFLXLAI-UHFFFAOYSA-N,"InChI=1S/C21H26N2O3/c1-26-20(25)21-11-13-10-14(7-9-24)19(21)23(12-13)8-6-16-15-4-2-3-5-17(15)22-18(16)21/h2-5,13-14,19,22,24H,6-12H2,1H3",20642901,COC(=O)C12CC3CC(CCO)C2N(CCc2c4ccccc4[nH]c12)C3,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-propan-2-yloxyoxane-2-carboxylic acid",ZCIAYIYCMGRNQL-UBQDNYDRSA-N,"InChI=1S/C9H16O7/c1-3(2)15-9-6(12)4(10)5(11)7(16-9)8(13)14/h3-7,9-12H,1-2H3,(H,13,14)/t4-,5-,6+,7-,9?/m0/s1",20717005,CC(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S)-2-Amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",LYDBAPNRLUDIAS-YFCNOFAQSA-N,"InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20?,21?,26?,27?/m0/s1",20832910,COc1cc2c(C3C(C(OC3O2)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O)c2c1c1CCC(=O)c1c(=O)o2,,
19-HETE,XFUXZHQUWPFWPR-TWVHMNNTSA-N,"InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-",20839325,CC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O,,
Pregn-5-en-20-on-3b-yl sulfurate,DIJBBUIOWGGQOP-OZIWPBGVSA-N,"InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1",20845972,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,,
"1,2-DHD-6-NC ",LZFRXTYVXJWZHG-UHFFFAOYSA-N,"InChI=1S/C18H13NO4/c20-17-8-7-12-14(18(17)21)6-5-11-10-3-1-2-4-13(10)16(19(22)23)9-15(11)12/h1-9,17-18,20-21H",21119321,c1ccc2c(c1)c1ccc3c(C=CC(C3O)O)c1cc2N(=O)=O,,
6alpha-Hydroxy-estrone,HTORTGVWUGQTHQ-WUAUYOTNSA-N,"InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1",21122975,C[C@]12CC[C@@H]3c4ccc(cc4[C@H](C[C@H]3[C@@H]1CCC2=O)O)O,,
"4-[2-(4-Hydroxyphenyl)sulfinylethyl]-1,2-diphenylpyrazolidine-3,5-dione",SAVSPYPVPBCSAE-UHFFFAOYSA-N,"InChI=1S/C23H20N2O4S/c26-19-11-13-20(14-12-19)30(29)16-15-21-22(27)24(17-7-3-1-4-8-17)25(23(21)28)18-9-5-2-6-10-18/h1-14,21,26H,15-16H2",21123997,c1ccc(cc1)N1C(=O)C(CCS(=O)c2ccc(cc2)O)C(=O)N1c1ccccc1,,
dibutyl(sulfanyl)amine,WVGQYNKWWPBXTB-UHFFFAOYSA-N,"InChI=1S/C8H19NS/c1-3-5-7-9(10)8-6-4-2/h10H,3-8H2,1-2H3",21163218,CCCCN(CCCC)S,,
1-(4-Hydroxyphenyl)-2-pyrrolidin-1-ylpropan-1-one,BXBVOHKJJYOAGK-UHFFFAOYSA-N,"InChI=1S/C13H17NO2/c1-10(14-8-2-3-9-14)13(16)11-4-6-12(15)7-5-11/h4-7,10,15H,2-3,8-9H2,1H3",21186619,CC(C(=O)c1ccc(cc1)O)N1CCCC1,,
Cholic acid glucuronide,RBLDVEUUCHVWMW-SXYQVCRBSA-N,"InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1",21252309,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
keto-iteraconazole ,GZEZATDDANETAV-UHFFFAOYSA-N,"InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3",21281914,CC(C(=O)C)n1c(=O)n(cn1)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(Cn2cncn2)(c2ccc(cc2Cl)Cl)O1,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",ZUWLOUKBEQEHEC-DAZJWRSOSA-N,"InChI=1S/C21H18O11/c22-10-4-2-1-3-9(10)13-7-12(24)15-11(23)5-8(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1",21309393,c1ccc(c(c1)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
"(2S,3S,4S,5R)-6-[[(4R,4Ar,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",CRWVOYRJXPDBPM-CJXISONYSA-N,"InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23?,24-/m0/s1",21309489,CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(4-propoxyphenoxy)oxane-2-carboxylic acid",KSNISIWYBBWYNC-HXMBFPRCSA-N,"InChI=1S/C15H20O8/c1-2-7-21-8-3-5-9(6-4-8)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,2,7H2,1H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1",21349584,CCCOc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
1-[2-[4-[5-Chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-4-hydroxyimidazolidin-2-one,ISUNIKFVOFAUHU-UHFFFAOYSA-N,"InChI=1S/C24H26ClFN4O2/c25-17-1-6-22-20(13-17)21(14-30(22)19-4-2-18(26)3-5-19)16-7-9-28(10-8-16)11-12-29-15-23(31)27-24(29)32/h1-6,13-14,16,23,31H,7-12,15H2,(H,27,32)",21460411,c1cc2c(cc1Cl)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CC(N=C1O)O,,
zinc1698316,BLGXFZZNTVWLAY-CCZXDCJGSA-N,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19-/m0/s1",21603871,COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@@H]2CC[C@H]1O)c1ccccc1[nH]4,,
7-Hydroxy-6-methoxyisoflavone,GQVNHXNTSMARSK-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-15-7-11-14(8-13(15)17)20-9-12(16(11)18)10-5-3-2-4-6-10/h2-9,17H,1H3",21676187,COc1cc2c(cc1O)occ(c1ccccc1)c2=O,,
Jaceidin 4'-glucuronide,IXUDTZUOBGRRSD-NKUGBYDDSA-N,"InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1",21722026,COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC,,
3-(Quinolin-2-yl)propan-1-ol,SZMLTFOLQWEQFJ-UHFFFAOYSA-N,"InChI=1S/C12H13NO/c14-9-3-5-11-8-7-10-4-1-2-6-12(10)13-11/h1-2,4,6-8,14H,3,5,9H2",21806134,c1ccc2c(c1)ccc(CCCO)n2,,
Hydroxyterbinafine,GPEJUKJZTGFNKY-XBXARRHUSA-N,"InChI=1S/C21H25NO/c1-21(2,17-23)14-7-4-8-15-22(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,23H,15-17H2,1-3H3/b8-4+",21917706,CC(C)(C#C/C=C/CN(C)Cc1cccc2ccccc12)CO,,
Scutellarein 7-O-glucuronide,DJSISFGPUUYILV-DAZJWRSOSA-N,"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1",21969382,c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)O)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)o1)O,,
3-[1-[3-(2-Chlorophenyl)propylamino]ethyl]phenol,XASQTOWQYHDYHU-UHFFFAOYSA-N,"InChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3",22011047,CC(c1cccc(c1)O)NCCCc1ccccc1Cl,,
Fluorescein benzyl ester,YDIMXOIBAHIGQV-UHFFFAOYSA-N,"InChI=1S/C27H18O5/c28-18-10-12-22-24(14-18)32-25-15-19(29)11-13-23(25)26(22)20-8-4-5-9-21(20)27(30)31-16-17-6-2-1-3-7-17/h1-15,28H,16H2",22090827,c1ccc(cc1)COC(=O)c1ccccc1c1c2ccc(cc2oc2cc(=O)ccc12)O,,
2-Hydroxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,FTKOIWGNBGHHGC-UHFFFAOYSA-N,"InChI=1S/C25H32N2O4/c1-17(2)14-21(19-8-4-5-9-22(19)27-12-6-3-7-13-27)26-24(29)16-18-10-11-20(25(30)31)23(28)15-18/h4-5,8-11,15,17,21,28H,3,6-7,12-14,16H2,1-2H3,(H,26,29)(H,30,31)",22132924,CC(C)CC(c1ccccc1N1CCCCC1)N=C(Cc1ccc(c(c1)O)C(=O)O)O,,
16beta-Hydroxy-progesterone,LOVNYFVWYTXDRE-MQWPULPWSA-N,"InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1",22213151,CC(=O)[C@H]1[C@H](C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O,,
retigabine N2-glucuronide,AVGRGNFEIQMATO-UHFFFAOYSA-N,"InChI=1S/C22H26FN3O8/c1-2-33-22(32)26-14-8-7-13(24-10-11-3-5-12(23)6-4-11)9-15(14)25-20-18(29)16(27)17(28)19(34-20)21(30)31/h3-9,16-20,24-25,27-29H,2,10H2,1H3,(H,26,32)(H,30,31)",22228602,CCOC(=Nc1ccc(cc1NC1C(C(C(C(C(=O)O)O1)O)O)O)NCc1ccc(cc1)F)O,,
"3,7-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one",OLPSAOWBSPXZEA-UHFFFAOYSA-N,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3",22245198,CC12CCC(CC1=CC(C1C3CCC(=O)C3(C)CCC21)O)O,,
"benzeneethanol, 2-[(2,6-dichlorophenyl)amino]- (reduced_diclofenac)",NFWJEEBVQAMWHK-UHFFFAOYSA-N,"InChI=1S/C14H13Cl2NO/c15-11-5-3-6-12(16)14(11)17-13-7-2-1-4-10(13)8-9-18/h1-7,17-18H,8-9H2",22294737,c1ccc(c(c1)CCO)Nc1c(cccc1Cl)Cl,,
6beta-estrone,HTORTGVWUGQTHQ-UHOVARLQSA-N,"InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1",22295472,C[C@]12CC[C@@H]3c4ccc(cc4[C@@H](C[C@H]3[C@@H]1CCC2=O)O)O,,
Licofelone M4,OCECVTMNVSFNIW-UHFFFAOYSA-N,"InChI=1S/C23H22ClNO3/c1-23(2)12-19-22(15-5-9-17(26)10-6-15)21(14-3-7-16(24)8-4-14)18(11-20(27)28)25(19)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)",22500686,CC1(C)Cc2c(c3ccc(cc3)O)c(c3ccc(cc3)Cl)c(CC(=O)O)n2C1,,
"2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-hydroxy-6-methoxyphenyl)phenyl]propanoic acid",PHONWYGCWSCOCC-UHFFFAOYSA-N,"InChI=1S/C23H19Cl2NO5/c1-31-19-7-3-6-18(27)20(19)14-10-8-13(9-11-14)12-17(23(29)30)26-22(28)21-15(24)4-2-5-16(21)25/h2-11,17,27H,12H2,1H3,(H,26,28)(H,29,30)",22571793,COc1cccc(c1c1ccc(cc1)CC(C(=O)O)N=C(c1c(cccc1Cl)Cl)O)O,,
RG12525,SOMUITKIBMREBL-UHFFFAOYSA-N,"InChI=1S/C24H19N5O2/c1-3-7-22(24-26-28-29-27-24)18(6-1)15-30-20-11-13-21(14-12-20)31-16-19-10-9-17-5-2-4-8-23(17)25-19/h1-14H,15-16H2,(H,26,27,28,29)",22615990,c1ccc(c(c1)COc1ccc(cc1)OCc1ccc2ccccc2n1)c1n[nH]nn1,,
Ethiprole Sulfone,SGTQRPFDKIRFIQ-UHFFFAOYSA-N,"InChI=1S/C13H9Cl2F3N4O2S/c1-2-25(23,24)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3",22618433,CCS(=O)(=O)c1c(C#N)nn(c2c(cc(cc2Cl)C(F)(F)F)Cl)c1N,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid",QSUILVWOWLUOEU-SDQGTYQYSA-N,"InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1",22788341,c1cc(ccc1N(=O)=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(R)-m-Methoxyamphetamine,VEJWNIYARKAHFI-MRVPVSSYSA-N,"InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3/t8-/m1/s1",22809970,C[C@H](Cc1cccc(c1)OC)N,,
"(2S,3S,4S,5R)-6-(4-Chlorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",PFUGOKWIRNXFOW-SDQGTYQYSA-N,"InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1",22827811,c1cc(ccc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-Methoxy-4-hydroxyphenylglycol glucuronide,VMWCOZPKGQMCRO-UICVJNQZSA-N,"InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1",22833525,COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(CO)O,,
"(8R,9S,13S,14S)-2-Methoxy-13-methyl-3-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",CLTGLDLWQUZPJU-OOJOVCNMSA-N,"InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1",22833612,C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O)O3)O)O)O)[C@@H]1CCC2=O,,
Kaempferol-3-glucuronide,FNTJVYCFNVUBOL-MBIBTLSJSA-N,"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1",22846027,c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"1-[4-Benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide",MKMGKCALCCOODL-UHFFFAOYSA-N,"InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)",22899299,CC(C)(C)N=C(C1CNCCN1CC(CC(Cc1ccccc1)C(=NC1c2ccccc2CC1O)O)O)O,,
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one,MYCARDPPKMGEQK-NSHDSACASA-N,"InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m0/s1",22943245,CC(C)(C)N[C@@H](CO)C(=O)c1cccc(c1)Cl,,
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one,MYCARDPPKMGEQK-LLVKDONJSA-N,"InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m1/s1",22943248,CC(C)(C)N[C@H](CO)C(=O)c1cccc(c1)Cl,,
2-Methoxy-5-trifluoromethoxybenzylamine,JGFONUZHXXBGTF-UHFFFAOYSA-N,"InChI=1S/C9H10F3NO2/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4H,5,13H2,1H3",23192118,COc1ccc(cc1CN)OC(F)(F)F,(2-Methoxy-5-(trifluoromethoxy)phenyl)methanamine,
"2h-1-benzopyran-2-one, 7-(pentyloxy)-",AUCNGVTWAHBDRJ-UHFFFAOYSA-N,"InChI=1S/C14H16O3/c1-2-3-4-9-16-12-7-5-11-6-8-14(15)17-13(11)10-12/h5-8,10H,2-4,9H2,1H3",23274496,CCCCCOc1ccc2ccc(=O)oc2c1,,
"6-[[3-(2-Chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",ZUBWLMQDPXVIGD-UHFFFAOYSA-N,"InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29)",23277243,CC1(C)C(C(=O)O)N2C(=O)C(C2S1)N=C(c1c(CO)onc1c1c(cccc1F)Cl)O,,
2'-Hydroxynicotine,BOQRPPFUUSHFGW-SNVBAGLBSA-N,"InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/t10-/m1/s1",23615292,CN1CCC[C@]1(c1cccnc1)O,,
"(2S,3S,4S,5R)-6-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",HKMMHEQNCQNUNN-WQUGZTNDSA-N,"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(23)5-9(6-11(12)32-18)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21?/m0/s1",24721466,c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O)O,,
N-Hydroxy-ABA,WCPKDLWOWHLXNO-UHFFFAOYSA-N,"InChI=1S/C17H11NO2/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-20)13-6-3-7-14(17)16(11)13/h1-9,18,20H",24849078,c1ccc2c(c1)c1ccc(c3cccc(c13)C2=O)NO,,
itraconazole,VHVPQPYKVGDNFY-ARROIKNCSA-N,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m0/s1",24867300,CC[C@H](C)n1c(=O)n(cn1)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(cc2Cl)Cl)O1,,
3-Hydroxy-ropivacaine,IXOVDWXTIIYVOJ-AWEZNQCLSA-N,"InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1",24892799,CCCN1CCCC[C@H]1C(=Nc1c(C)ccc(c1C)O)O,,
4-hydroxymethyl ambrisentan,PDUAYPFMBRYSNN-LJQANCHMSA-N,"InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)/t19-/m1/s1",25183815,Cc1cc(CO)nc(n1)O[C@H](C(=O)O)C(c1ccccc1)(c1ccccc1)OC,,
Thyroxine,XUIIKFGFIJCVMT-UHFFFAOYSA-N,"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)",25201456,c1c(cc(c(c1I)Oc1cc(c(c(c1)I)O)I)I)CC(C(=O)O)N,,
"7-(3-Amino-4-methoxypyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid",OCFVOHOLUYXSQZ-UHFFFAOYSA-N,"InChI=1S/C17H17N5O4S/c1-26-12-8-21(7-11(12)18)13-3-2-9-14(23)10(16(24)25)6-22(15(9)20-13)17-19-4-5-27-17/h2-6,11-12H,7-8,18H2,1H3,(H,24,25)",25204357,COC1CN(CC1N)c1ccc2c(=O)c(cn(c2n1)c1nccs1)C(=O)O,,
"(7-Hydroxy-6-methoxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone",FEYUTHKUCJCUAD-UHFFFAOYSA-N,"InChI=1S/C19H19NO6/c1-23-13-6-5-11-12(9-20-16(11)18(13)22)17(21)10-7-14(24-2)19(26-4)15(8-10)25-3/h5-9,20,22H,1-4H3",25211155,COc1ccc2c(c[nH]c2c1O)C(=O)c1cc(c(c(c1)OC)OC)OC,,
6'-alpha-Hydroxysimvastatin ,WJKSTNFUSXHVRJ-ZEUMIXTGSA-N,"InChI=1S/C25H38O6/c1-6-24(3,4)23(28)31-20-14-25(5,29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3/t15-,17+,18+,19-,20-,22-,25+/m0/s1",25221209,CCC(C)(C)C(=O)O[C@H]1C[C@@](C)(C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12)O,,
Zolmitriptan N-oxide,GZYCQRZFJIZOKU-ZDUSSCGKSA-N,"InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1",25241756,CN(=O)(C)CCc1c[nH]c2ccc(C[C@H]3COC(=N3)O)cc12,,
Bilirubin acyl-b-D-glucuronide (mixture),MQRFWGRFUKAJAX-LCNKTQGVSA-N,"InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(51)42-26)10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1",25245462,C=CC1=C(C)C(=N/C/1=C\c1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)c(C)c(/C=C\3/C(=C(C=C)C(=N3)O)C)[nH]2)[nH]1)O,,
Scopoletin hydroxy-glucuronide,UTTLUAQBFYOVMO-JHZZJYKESA-N,"InChI=1S/C16H16O10/c1-23-8-4-6-2-3-10(17)24-7(6)5-9(8)25-16-13(20)11(18)12(19)14(26-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1",25791063,COc1cc2ccc(=O)oc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
O-Demethyldiltiazem,ALISTFINEQANJP-UXHICEINSA-N,"InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1",25834477,CC(=O)O[C@@H]1[C@H](c2ccc(cc2)O)Sc2ccccc2N(CCN(C)C)C1=O,,
6-O-desmethyl-MPA (DM-MPA),MHSRNZSBNXFMLF-FPYGCLRLSA-N,"InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+",25879063,C/C(=C\Cc1c(c(C)c2COC(=O)c2c1O)O)/CCC(=O)O,,
zinc15020070,KDXNYSZNOWTPLE-OAQYLSRUSA-N,"InChI=1S/C21H14O5/c1-24-13-7-9-17-19(11-13)25-18-10-12(22)6-8-16(18)21(17)15-5-3-2-4-14(15)20(23)26-21/h2-11,22H,1H3/t21-/m1/s1",26369045,COc1ccc2c(c1)Oc1cc(ccc1[C@@]12c2ccccc2C(=O)O1)O,,
zinc968306,YXKTVDFXDRQTKV-OAHLLOKOSA-N,"InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m1/s1",29010891,C[C@H](Cc1ccccc1)N(C)Cc1ccccc1,,
5-O-Desmethylomeprazole ,TWXDTVZNDQKCOS-QHCPKHFHSA-N,"InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)/t23-/m0/s1",29918914,Cc1cnc(C[S@](=O)c2nc3ccc(cc3[nH]2)O)c(C)c1OC,,
"(2S,3S,4S,5R,6S)-6-[3-[(1R,2R)-2-[(Dimethylazaniumyl)methyl]-1-hydroxycyclohexyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate",DSBGQRZOJXSECT-VZFNFROLSA-N,"InChI=1S/C21H31NO8/c1-22(2)11-13-6-3-4-9-21(13,28)12-7-5-8-14(10-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5,7-8,10,13,15-18,20,23-25,28H,3-4,6,9,11H2,1-2H3,(H,26,27)/t13-,15+,16+,17-,18+,20-,21+/m1/s1",29919004,CN(C)C[C@H]1CCCC[C@@]1(c1cccc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
D-702,CAAKRPRWCVWYAO-UHFFFAOYNA-N,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-22(29)24(16-20)31-5/h8-11,16-17,19,29H,7,12-15H2,1-6H3/t26-/m1/s1",29977651,CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)O)(C#N)c1ccc(c(c1)OC)OC,,
Entacapone 3-o-glucuronide,QFIJKZUWSRMQEH-IJKJBMBDSA-N,"InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+/t14-,15-,16+,17-,20+/m0/s1",29979332,CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)N(=O)=O)/C#N,,
3-alpha-hydroxydesogestrel,ZMLDTNLDYRJTAZ-JASYKLOUSA-N,"InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1",29981456,CC[C@]12CC(=C)[C@@H]3[C@H]4CC[C@H](C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O,3-alpha-Hydroxy-desogestrel,
4-Hydroxyduloxetine,DRRXQCXSBONKPD-KRWDZBQOSA-N,"InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1",29981497,CNCC[C@@H](c1cccs1)Oc1ccc(c2ccccc12)O,4-Hydroxy Duloxetine,
"(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[4-[(1S)-3-(methylazaniumyl)-1-thiophen-2-ylpropoxy]naphthalen-1-yl]oxyoxane-2-carboxylate",OBIZFSZXDHWUJZ-ANUWOGMRSA-N,"InChI=1S/C24H27NO8S/c1-25-11-10-17(18-7-4-12-34-18)31-15-8-9-16(14-6-3-2-5-13(14)15)32-24-21(28)19(26)20(27)22(33-24)23(29)30/h2-9,12,17,19-22,24-28H,10-11H2,1H3,(H,29,30)/t17-,19-,20-,21+,22-,24+/m0/s1",29981512,CNCC[C@@H](c1cccs1)Oc1ccc(c2ccccc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-cis-Hydroxycyclohexyl glyburide,VFBAJFAMXTVSQA-ZWKOTPCHSA-N,"InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1",29981563,COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCC[C@H](C1)O)O)O)Cl,,
R-2-Hydroxyibuprofen,UJHKVYPPCJBOSG-SECBINFHSA-N,"InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)/t9-/m1/s1",29981596,C[C@H](c1ccc(cc1)CC(C)(C)O)C(=O)O,,
"(R)-mianserin, N-oxide",VVDXWJOYXVNLLQ-LROBGIAVSA-N,"InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3/t18-,20?/m0/s1",29984837,CN1(=O)CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,,
"(S)-mianserin, N-oxide",VVDXWJOYXVNLLQ-QSVWIEALSA-N,"InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3/t18-,20?/m1/s1",29984842,CN1(=O)CCN2c3ccccc3Cc3ccccc3[C@H]2C1,,
2-(Piperazin-1-yl)pyrimidin-5-ol,QLKRAKYZQCJDSA-UHFFFAOYSA-N,"InChI=1S/C8H12N4O/c13-7-5-10-8(11-6-7)12-3-1-9-2-4-12/h5-6,9,13H,1-4H2",34180809,C1CN(CCN1)c1ncc(cn1)O,,
(+)-halofantrine,FOHHNHSLJDZUGQ-RUZDIDTESA-N,"InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/t25-/m1/s1",36688213,CCCCN(CCCC)CC[C@H](c1cc2c(cc(cc2Cl)Cl)c2cc(ccc12)C(F)(F)F)O,,
Fenproporex,IQUFSXIQAFPIMR-NSHDSACASA-N,"InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3/t11-/m0/s1",37888393,C[C@@H](Cc1ccccc1)NCCC#N,,
Perhexiline,CYXKNKQEMFBLER-GOSISDBHSA-N,"InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/t18-/m1/s1",38988177,C1CCC(CC1)C(C[C@H]1CCCCN1)C1CCCCC1,,
Sulprofos,JXHJNEJVUNHLKO-HNNXBMFYSA-N,"InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3/t15-/m0/s1",38988334,CCCS[P@@](=S)(OCC)Oc1ccc(cc1)SC,,
"(r)-chloroquine, N-desethyl",MCYUUUTUAAGOOT-GFCCVEGCSA-N,"InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)/t12-/m1/s1",38989112,CCNCCC[C@@H](C)Nc1ccnc2cc(ccc12)Cl,,
Monodesethylchloroquine,MCYUUUTUAAGOOT-UHFFFAOYSA-N,"InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)",95478,CCNCCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl,,
N-Ethyl-N-(2-hydroxyethyl)-3-methylbenzamide,KVTUZBGZTRABBQ-UHFFFAOYSA-N,"InChI=1S/C12H17NO2/c1-3-13(7-8-14)12(15)11-6-4-5-10(2)9-11/h4-6,9,14H,3,7-8H2,1-2H3",39241640,CCN(CCO)C(=O)c1cccc(C)c1,,
O-Desmethylcarvedilol,XAUKPPPYYOKVQJ-INIZCTEOSA-N,"InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2/t16-/m0/s1",40425346,c1ccc2c(c1)c1c(cccc1OC[C@H](CNCCOc1ccccc1O)O)[nH]2,,
4'-Hydroxy-carvedilol,ZCJHEORDHXCJNB-KRWDZBQOSA-N,"InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1",40425351,COc1cc(ccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)O,,
5'-Hydroxy-carvedilol,PVUVZUBTCLBJMT-KRWDZBQOSA-N,"InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/t17-/m0/s1",40425353,COc1ccc(cc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)O,,
"p-Methoxymethamphetamine, R-(-)-",UGFMBZYKVQSQFX-SECBINFHSA-N,"InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3/t9-/m1/s1",40463419,C[C@H](Cc1ccc(cc1)OC)NC,,
zinc03978059,JYGXADMDTFJGBT-FFICGRQZSA-N,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19+,20+,21+/m1/s1",40469545,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@@H]21)O)O,,
5-Hydroxyomeprazole ,CMZHQFXXAAIBKE-VWLOTQADSA-N,"InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)/t25-/m0/s1",40507393,Cc1c(C[S@](=O)c2nc3ccc(cc3[nH]2)OC)ncc(CO)c1OC,,
O-Demethylmetoprolol,CUKXSBOAIJILRY-CYBMUJFWSA-N,"InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3/t13-/m1/s1",40561637,CC(C)NC[C@H](COc1ccc(cc1)CCO)O,,
(S)-5-Hydroxypropafenone,LUTWDNUXHDYZRA-SFHVURJKSA-N,"InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3/t18-/m0/s1",40565857,CCCNC[C@@H](COc1ccc(cc1C(=O)CCc1ccccc1)O)O,,
4'-Hydroxymephenytoin,OQPLORUDZLXXPD-LBPRGKRZSA-N,"InChI=1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/t12-/m0/s1",40572060,CC[C@]1(c2ccc(cc2)O)C(=O)N(C)C(=N1)O,,
4-Hydroxy-S-flurbiprofen,GTSMMBJBNJDFRA-VIFPVBQESA-N,"InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/t9-/m0/s1",40578888,C[C@@H](c1ccc(c2ccc(cc2)O)c(c1)F)C(=O)O,,
"(4R)-4-N-(7-chloroquinolin-4-yl)pentane-1,4-diamine",GYEDIFVVTRKXHP-SNVBAGLBSA-N,"InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)/t10-/m1/s1",40579070,C[C@H](CCCN)Nc1ccnc2cc(ccc12)Cl,,
4-Hydroxy-S-flurbiprofen,GTSMMBJBNJDFRA-SECBINFHSA-N,"InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/t9-/m1/s1",40579112,C[C@H](c1ccc(c2ccc(cc2)O)c(c1)F)C(=O)O,,
(S)-N-Despropylpropafenone,HIGKMVIPYOFHBP-HNNXBMFYSA-N,"InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2/t15-/m0/s1",40582745,c1ccc(cc1)CCC(=O)c1ccccc1OC[C@H](CN)O,,
"(r)-azelastine, N-desmethyl",WRYCMIFVXDQIKN-QGZVFWFLSA-N,"InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2/t17-/m1/s1",40584683,c1ccc2c(c1)c(Cc1ccc(cc1)Cl)nn([C@@H]1CCCNCC1)c2=O,,
"(s)-azelastine, N-desmethyl",WRYCMIFVXDQIKN-KRWDZBQOSA-N,"InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2/t17-/m0/s1",40584685,c1ccc2c(c1)c(Cc1ccc(cc1)Cl)nn([C@H]1CCCNCC1)c2=O,,
7-Hydroxy-efavirenz,GZMDZAYFVCXHFM-ZDUSSCGKSA-N,"InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1",40621976,C1CC1C#C[C@]1(c2cc(c(cc2N=C(O)O1)O)Cl)C(F)(F)F,,
11-Hydroxyprogesterone 11-glucuronide,WVTMNZAPPOMZST-UCMXSJKRSA-N,"InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1",42621273,CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(C[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(Z)-7-[3-(Benzenesulfonamido)-5-hydroxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,VEADYYAHWFZYLA-BHQIHCQQSA-N,"InChI=1S/C20H27NO5S/c22-18-13-14-12-17(18)20(16(14)10-6-1-2-7-11-19(23)24)21-27(25,26)15-8-4-3-5-9-15/h1,3-6,8-9,14,16-18,20-22H,2,7,10-13H2,(H,23,24)/b6-1-",44210816,C(=C\CC1C2CC(C(C2)O)C1NS(=O)(=O)c1ccccc1)\CCCC(=O)O,,
(Z)-7-[3-(Benzenesulfonamido)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid,IRARGZKQASOPCS-BHQIHCQQSA-N,"InChI=1S/C20H27NO5S/c22-18-13-14-12-17(18)16(10-6-1-2-7-11-19(23)24)20(14)21-27(25,26)15-8-4-3-5-9-15/h1,3-6,8-9,14,16-18,20-22H,2,7,10-13H2,(H,23,24)/b6-1-",44210817,C(=C\CC1C2CC(CC2O)C1NS(=O)(=O)c1ccccc1)\CCCC(=O)O,,
"(2S,3S,4S,5R)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",YYFGGGCINNGOLE-UYJXKVRSSA-N,"InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21?/m0/s1",44237357,c1cc(c(cc1Oc1c(cc(cc1I)C[C@@H](C(=O)O)N)I)I)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
5-Hydroxy-thalidomide,LJBQRRQTZUJWRC-VIFPVBQESA-N,"InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1",44250311,c1cc2c(cc1O)C(=O)N([C@H]1CCC(=NC1=O)O)C2=O,,
"13-Hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",MYQAATJJIDGOMQ-UHFFFAOYSA-N,"InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3",44257412,C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(c(cc4C2(C3=O)O)OC)OC)O1,,
"5,6-Dihydroxy-7,8,4'-trimethoxyflavone",VPLTZBCCUJNRIE-UHFFFAOYSA-N,"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)15(21)17(23-2)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3",44258635,COc1ccc(cc1)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)O)O,,
6-Hydroxymethyletoricoxib,SCVWZQQMIZJGJY-UHFFFAOYSA-N,"InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3",44266438,CS(=O)(=O)c1ccc(cc1)c1cc(cnc1c1ccc(CO)nc1)Cl,,
Etoricoxib 1'-N'-oxide,KMLFAHIIJSUUPX-UHFFFAOYSA-N,"InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3",44266508,Cc1ccc(cn1=O)c1c(cc(cn1)Cl)c1ccc(cc1)S(=O)(=O)C,,
2prime_hydroxy_indomethacin_phenethylamide,AOIQKSHKQIJFMK-RUZDIDTESA-N,"InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,25,31H,15-16H2,1-2H3,(H,29,32)/t25-/m1/s1",44274898,Cc1c(CC(=NC[C@H](c2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
4-Hydroxyandrostenedione,OSVMTWJCGUFAOD-FWMAMRLESA-N,"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11?,12?,13?,18-,19+/m1/s1",44287448,C[C@@]12CCC(=O)C(=C2CCC2C3CCC(=O)[C@@]3(C)CCC12)O,,
"(2S)-1-(1,3-Benzodioxol-5-yl)-N-methyl-2-butanamine",USWVWJSAJAEEHQ-JTQLQIEISA-N,"InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3/t10-/m0/s1",44290645,CC[C@@H](Cc1ccc2c(c1)OCO2)NC,,
5-Hydroxyduloxetine,MBVKPOXXMWDHKB-KRWDZBQOSA-N,"InChI=1S/C18H19NO2S/c1-19-11-10-17(18-9-4-12-22-18)21-16-8-3-5-13-14(16)6-2-7-15(13)20/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1",44344235,CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2O,,
"5-(3p,4p,5p-Trihydroxyphenyl)-gamma-valerolactone",CZVAQLJEUUFQCH-UHFFFAOYSA-N,"InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2",44389277,C1CC(=O)OC1Cc1cc(c(c(c1)O)O)O,,
"5-(3p,4p-Dihydroxyphenyl)-gamma-valerolactone-4p-O-methyl",CEZQHDADSGTTOP-UHFFFAOYSA-N,"InChI=1S/C12H14O4/c1-15-11-4-2-8(7-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3",44389510,COc1ccc(CC2CCC(=O)O2)cc1O,,
N-Desmethylindiplon,KZQWYRRAKXJLDE-UHFFFAOYSA-N,"InChI=1S/C19H14N4O2S/c1-12(24)22-14-5-2-4-13(10-14)16-7-8-20-19-15(11-21-23(16)19)18(25)17-6-3-9-26-17/h2-11H,1H3,(H,22,24)",44390222,CC(=Nc1cccc(c1)c1ccnc2c(cnn12)C(=O)c1cccs1)O,,
O-Demethyl muraglitazar,IDSGPTAKWHAXDL-UHFFFAOYSA-N,"InChI=1S/C28H26N2O7/c1-19-25(29-27(36-19)21-5-3-2-4-6-21)15-16-35-23-11-7-20(8-12-23)17-30(18-26(32)33)28(34)37-24-13-9-22(31)10-14-24/h2-14,31H,15-18H2,1H3,(H,32,33)",44448345,Cc1c(CCOc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)O)nc(c2ccccc2)o1,,
12-Hydroxy muraglitazar,SZQYQVHETQTNHR-UHFFFAOYSA-N,"InChI=1S/C29H28N2O8/c1-36-22-11-13-24(14-12-22)38-29(35)31(18-27(33)34)17-20-7-9-23(10-8-20)37-16-15-25-26(19-32)39-28(30-25)21-5-3-2-4-6-21/h2-14,32H,15-19H2,1H3,(H,33,34)",44448403,COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1c(CO)oc(c2ccccc2)n1)CC(=O)O,,
N-((4-Hydroxyphenyl)methyl)-N-((4-methoxyphenoxy)carbonyl)glycine,GQHGGKPOZFTGOJ-UHFFFAOYSA-N,"InChI=1S/C17H17NO6/c1-23-14-6-8-15(9-7-14)24-17(22)18(11-16(20)21)10-12-2-4-13(19)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21)",44448487,COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)O)CC(=O)O,,
9-Hydroxy muraglitazar,UACPJKHKQTVBSZ-UHFFFAOYSA-N,"InChI=1S/C29H28N2O8/c1-19-27(30-28(38-19)21-6-4-3-5-7-21)25(32)18-37-23-10-8-20(9-11-23)16-31(17-26(33)34)29(35)39-24-14-12-22(36-2)13-15-24/h3-15,25,32H,16-18H2,1-2H3,(H,33,34)",44448594,Cc1c(C(COc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)OC)O)nc(c2ccccc2)o1,,
territrem a,LCJHAHVVYAVVPA-JUDWXZBOSA-N,"InChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3/t25-,26+,27-,28-/m1/s1",44559227,CC1(C)C=CC(=O)[C@@]2(C)[C@]1(CC[C@]1(C)[C@@]2(Cc2c(cc(c3cc(c4c(c3)OCO4)OC)oc2=O)O1)O)O,,
"(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",BJDCWCLMFKKGEE-RZULFSQCSA-N,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14+,15-/m1/s1",44573579,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@H]3[C@]42[C@H]1CC[C@@](C)(O3)OO4,,
"(5-Hydroxy-6-methoxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone",KJQRQXULEOYSKP-UHFFFAOYSA-N,"InChI=1S/C19H19NO6/c1-23-15-8-13-11(7-14(15)21)12(9-20-13)18(22)10-5-16(24-2)19(26-4)17(6-10)25-3/h5-9,20-21H,1-4H3",44578660,COc1cc2c(cc1O)c(c[nH]2)C(=O)c1cc(c(c(c1)OC)OC)OC,,
Dihydroisomorphine,IJVCSMSMFSCRME-QWPSNIKLSA-N,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13?,16-,17-/m0/s1",44721143,CN1CC[C@]23[C@H]4CCC([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)O,,
Sulfadiazine hydroxylamine,BHNNTIGNLIYDOR-UHFFFAOYSA-N,"InChI=1S/C10H10N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7,13,15H,(H,11,12,14)",45028334,c1cnc(nc1)NS(=O)(=O)c1ccc(cc1)NO,,
"Monodesethyl Quinacrine, Dihydrochloride",PLRMAPKCAIMEDG-UHFFFAOYSA-N,"InChI=1S/C21H26ClN3O/c1-4-23-11-5-6-14(2)24-21-17-9-7-15(22)12-20(17)25-19-10-8-16(26-3)13-18(19)21/h7-10,12-14,23H,4-6,11H2,1-3H3,(H,24,25)",45039956,CCNCCCC(C)N=c1c2ccc(cc2[nH]c2ccc(cc12)OC)Cl,,
25-Hydroxyvitamin D2,KJKIIUAXZGLUND-YOSVZNIJSA-N,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26?,28-/m1/s1",45073667,C=C1CC[C@@H](C/C/1=C/C=C/1\CCC[C@]2(C)[C@H](CCC12)[C@H](C)/C=C/[C@H](C)C(C)(C)O)O,,
4-Hydroxy-beta-thujone,QCIUNUUHBWFYTD-QNSHHTMESA-N,"InChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9-,10+/m1/s1",45096397,CC(C)[C@]12C[C@@H]2[C@](C)(C(=O)C1)O,4-hydroxy-isothujone,
schembl7750160,DVGIHSLYADPMSE-UHFFFAOYSA-N,"InChI=1S/C20H23F3N2S/c1-24(2)12-6-3-7-13-25-16-8-4-5-9-18(16)26-19-11-10-15(14-17(19)25)20(21,22)23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3",45138909,CN(C)CCCCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F,,
3-(2-Acetamidoethyl)-1H-indol-5-yl hydrogen sulfate,UCAJZNVFRVLULS-UHFFFAOYSA-N,"InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)",45479248,CC(=NCCc1c[nH]c2ccc(cc12)OS(=O)(=O)O)O,,
2-amino-5-nitro-4-(trifluoromethyl)phenol,FKHIQXACMFXULG-UHFFFAOYSA-N,"InChI=1S/C7H5F3N2O3/c8-7(9,10)3-1-4(11)6(13)2-5(3)12(14)15/h1-2,13H,11H2",46780317,c1c(c(cc(c1N)O)N(=O)=O)C(F)(F)F,,
Fluvoxamino alcohol,GCSLDHTZSDNYEC-CPNJWEJPSA-N,"InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+",46781165,C(CCO)C/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F,,
Hydromorphone 3-sulfate,XXRHORKOBJFKDL-YNHQPCIGSA-N,"InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/t10-,11+,16-,17-/m0/s1",46781713,CN1CC[C@]23[C@H]4CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OS(=O)(=O)O,,
3'-Hydroxy Repaglinide(Mixture of Diastereomers),OBMAZJVHPAVADF-UHFFFAOYSA-N,"InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)",46781896,CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1N1CCCC(C1)O)O,,
"2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro-1H-imidazol-4-ol",LURMELDQBVJARZ-UHFFFAOYSA-N,"InChI=1S/C9H8ClN5OS/c10-4-1-2-5-8(15-17-14-5)7(4)13-9-11-3-6(16)12-9/h1-2,6,16H,3H2,(H2,11,12,13)",46781916,c1cc2c(c(c1Cl)NC1=NCC(N1)O)nsn2,,
p-Hydroxytrazodone,FNUZSRSXQFIOPL-UHFFFAOYSA-N,"InChI=1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2",46781917,c1ccn2c(c1)nn(CCCN1CCN(CC1)c1ccc(c(c1)Cl)O)c2=O,,
Mirtazapine N-oxide,GAFCUVMEBFTFQJ-UHFFFAOYSA-N,"InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3",46782381,CN1(=O)CCN2C(C1)c1ccccc1Cc1cccnc21,,
"(1-methyl-5-piperazin-1-yl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)-(5-methyl-pyridin-2-yl)-amine",XEETWKYVVQVUPU-UHFFFAOYSA-N,"InChI=1S/C19H26N8/c1-4-5-14-16-17(26(3)25-14)18(22-15-7-6-13(2)12-21-15)24-19(23-16)27-10-8-20-9-11-27/h6-7,12,20H,4-5,8-11H2,1-3H3,(H,21,22,23,24)",46926354,CCCc1c2c(c(Nc3ccc(C)cn3)nc(n2)N2CCNCC2)n(C)n1,,
(2R)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one,LSZBTGUSYVNVLH-MRVPVSSYSA-N,"InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m1/s1",49849377,C[C@H](C(=O)c1ccc(c(c1)Cl)O)NC(C)(C)C,,
"5,6-O-DiDesmethyl Donepezil",UJEPFLUMZAEBIS-UHFFFAOYSA-N,"InChI=1S/C22H25NO3/c24-20-12-17-11-18(22(26)19(17)13-21(20)25)10-15-6-8-23(9-7-15)14-16-4-2-1-3-5-16/h1-5,12-13,15,18,24-25H,6-11,14H2",49849820,c1ccc(cc1)CN1CCC(CC1)CC1Cc2cc(c(cc2C1=O)O)O,,
Narigenin 7-O-glucuronide,BDCRTIDKZGEVEN-DNPGXZAYSA-N,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1",51136360,c1cc(ccc1C1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
"4-Hydroxy-5-(3p,5p-dihydroxyphenyl)-valeric acid",QKRQBODPNMXFLS-UHFFFAOYSA-N,"InChI=1S/C11H14O5/c12-8(1-2-11(15)16)3-7-4-9(13)6-10(14)5-7/h4-6,8,12-14H,1-3H2,(H,15,16)",52920333,C(CC(=O)O)C(Cc1cc(cc(c1)O)O)O,,
Biochanin A,CQQVMFDJEHVCOW-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-13-8-7-11-14(17)12(9-20-16(11)15(13)18)10-5-3-2-4-6-10/h2-9,18H,1H3",52941012,COc1ccc2c(=O)c(coc2c1O)c1ccccc1,,
"4p-hydroxy-2,3p,4-trichlorobiphenyl",IPQDZKABLRZERH-UHFFFAOYSA-N,"InChI=1S/C12H7Cl3O/c13-8-2-3-9(10(14)6-8)7-1-4-12(16)11(15)5-7/h1-6,16H",53221454,c1cc(c(cc1c1ccc(cc1Cl)Cl)Cl)O,,
15beta-Hydroxytestosterone ,KYGUQDTWUBBBSD-XJBBOAPUSA-N,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15-,16+,17-,18+,19-/m1/s1",53255472,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@H]([C@@H]12)O)O,,
4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone,DADWKWOJOMSGPK-UHFFFAOYSA-N,"InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2",53297437,c1cc(cnc1)C(=O)CCCN(CO)N=O,,
"(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[3-[1-hydroxy-4-[methyl(nitroso)amino]butyl]pyridin-1-ium-1-yl]oxane-2-carboxylic acid",VSVYJUYJFLYYSI-UKOUFMKDSA-O,"InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15+/m0/s1",53297451,CN(CCCC(c1ccc[n+](c1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)N=O,,
"17-Ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol",SYFHJXSYRPNSOI-UHFFFAOYSA-N,"InChI=1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3",53461753,C#CC1(CCC2C3CCc4c(ccc(c4O)O)C3CCC12C)O,,
Etoposide Catechol,CYOJPLOJEPTJMM-UHFFFAOYSA-N,"InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3",53462036,CC1OCC2C(C(C(C(O2)OC2c3cc4c(cc3C(c3cc(c(c(c3)OC)O)O)C3C2COC3=O)OCO4)O)O)O1,,
Diphenhydramine N-glucuronide,OAIGZXXQYIJBLR-UHFFFAOYSA-O,"InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/p+1",53463054,C[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1C(C(C(C(C(=O)O)O1)O)O)O,,
Nirvanol N-glucuronide,DODGRIDUNRFYLX-UHFFFAOYSA-N,"InChI=1S/C17H20N2O8/c1-2-17(8-6-4-3-5-7-8)15(25)19(16(26)18-17)13-11(22)9(20)10(21)12(27-13)14(23)24/h3-7,9-13,20-22H,2H2,1H3,(H,18,26)(H,23,24)",53463653,CCC1(c2ccccc2)C(=O)N(C2C(C(C(C(C(=O)O)O2)O)O)O)C(=N1)O,,
"2-[[(4R)-4-[(3R,5R,7R,10S,12S,13R)-7,12-Dihydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",LKTXOQJJFLAZRW-XVBIMYNNSA-N,"InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1",53477754,C[C@H](CCC(=NCCS(=O)(=O)O)O)C1CCC2C3C(C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)OS(=O)(=O)O,,
Dehydroisoandrosterone 3-glucuronide,GLONBVCUAVPJFV-CLIRWHJISA-N,"InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21?,23+,24?,25?/m0/s1",53480448,CC12CCC(CC1=CCC1C3CCC(=O)C3(C)CCC21)O[C@H]1[C@@H]([C@H]([C@@H](C(C(=O)O)O1)O)O)O,,
"2,8-Dihydroxyquinoline-beta-D-glucuronide",YQBCNQXCTHWJOK-DKBOKBLXSA-N,"InChI=1S/C15H15NO8/c17-7-3-1-2-6-4-5-8(16-9(6)7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-5,10-13,15,17-20H,(H,21,22)/t10-,11-,12+,13-,15+/m0/s1",53481014,c1cc2ccc(nc2c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
10-HETE,ZUOCVLADVGGUGH-OVMCANAPSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b7-6-,9-8-,16-13-,17-14-",53481450,CCCCC/C=C\C/C=C\C(/C=C\C/C=C\CCCC(=O)O)O,,
13-HETE,SAKQICHVWOJSNI-BWWNDVLWSA-N,"InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-",53481471,CCCCC/C=C\C(/C=C\C/C=C\C/C=C\CCCC(=O)O)O,,
3-Indole carboxylic acid glucuronide,BDNWJTRKUBXAGH-DOVARBIBSA-N,"InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1",53481645,c1ccc2c(c1)c(c[nH]2)C(=O)O[C@H]1[C@@H]([C@H]([C@@H](C(C(=O)O)O1)O)O)O,,
Harmol,AVGHDEIZJIEIFK-UHFFFAOYSA-N,"InChI=1S/C13H12N2O2/c1-7-13-8(3-4-14-7)9-5-11(16)12(17-2)6-10(9)15-13/h3-6,15-16H,1-2H3",53663937,Cc1c2c(ccn1)c1cc(c(cc1[nH]2)OC)O,,
"6-MeC-1,2-diol",FBTQOHSCSMDZOV-UHFFFAOYSA-N,"InChI=1S/C19H16O2/c1-11-10-17-14(13-5-3-2-4-12(11)13)6-7-16-15(17)8-9-18(20)19(16)21/h2-10,18-21H,1H3",53790925,Cc1cc2c(ccc3c2C=CC(C3O)O)c2ccccc12,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid",GCXCPPYOGCFUST-UBQDNYDRSA-N,"InChI=1S/C10H18O7/c1-10(2,3)17-9-6(13)4(11)5(12)7(16-9)8(14)15/h4-7,9,11-13H,1-3H3,(H,14,15)/t4-,5-,6+,7-,9?/m0/s1",53831690,CC(C)(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
schembl14329530,HYKWMZVCUBUWMM-UHFFFAOYSA-N,"InChI=1S/C15H18O3/c1-2-3-4-5-10-17-13-8-6-12-7-9-15(16)18-14(12)11-13/h6-9,11H,2-5,10H2,1H3",53903022,CCCCCCOc1ccc2ccc(=O)oc2c1,,
6-Hydroxy-MXAA,JEPCGWROBIUIMK-UHFFFAOYSA-N,"InChI=1S/C17H14O5/c1-9-11(8-18)5-6-13-15(21)12-4-2-3-10(7-14(19)20)17(12)22-16(9)13/h2-6,18H,7-8H2,1H3,(H,19,20)",53951284,Cc1c(ccc2c(=O)c3cccc(CC(=O)O)c3oc12)CO,6-Hydroxy-MXAA,
"(2S,3S,4S,5R)-6-[[(4R,4Ar,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",KCPRJVDBLLJBMF-QMGRMYLDSA-N,"InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1",53987586,CN1CC[C@]23[C@H]4CC[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid",LLURZZQATGMQGS-NLNZTVMASA-N,"InChI=1S/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)/t7?,9-,10-,11+,12-,14?/m0/s1",54040250,CC(c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"CP-611,781",LTBGJXWZYWSBIQ-UHFFFAOYSA-N,"InChI=1S/C31H38N2O2/c1-22(21-34)26-13-14-28(35-2)27(19-26)20-32-30-25-15-17-33(18-16-25)31(30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,22,25,29-32,34H,15-18,20-21H2,1-2H3",54051310,CC(CO)c1ccc(c(c1)CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)OC,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-2-carboxylic acid",MQXZRKSWEMEXCG-AKFOCJAPSA-N,"InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3,5-7,11-14,16-19H,1,4H2,2H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1",54086604,C=CCc1ccc(c(c1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-Benzoyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid",NLOPFVNXNMEEDI-XFVPOMSTSA-N,"InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13?/m0/s1",54117809,c1ccc(cc1)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-(2,2-dichloro-2-fluoroethoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",PLCGWGPQEGUNKG-OJGRKFFBSA-N,"InChI=1S/C8H11Cl2FO7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7?/m0/s1",54194876,C(C(Cl)(Cl)F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
chloroacetyl-S-glutathione,QSJWCVDVLJSMFK-UHFFFAOYSA-N,"InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)",54244650,C(CC(=NC(CSC(C(=O)O)Cl)C(=NCC(=O)O)O)O)C(C(=O)O)N,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(4-phenylphenoxy)oxane-2-carboxylic acid",RFZQPUBFBMWPMZ-PDHYLSHYSA-N,"InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18?/m0/s1",54264794,c1ccc(cc1)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Deslakylebastine,UAIVWKRILRHHTB-UHFFFAOYSA-N,"InChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3",54343088,CC(C)(C)c1ccc(cc1)C(=O)CCC=O,,
"(2S,3S,4S,5R)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",UVZRKXDKGGDUGP-AQKNRBDQSA-N,"InChI=1S/C9H10F6O7/c10-8(11,12)7(9(13,14)15)22-6-3(18)1(16)2(17)4(21-6)5(19)20/h1-4,6-7,16-18H,(H,19,20)/t1-,2-,3+,4-,6?/m0/s1",54375198,[C@@H]1([C@@H]([C@@H](C(=O)O)OC([C@@H]1O)OC(C(F)(F)F)C(F)(F)F)O)O,,
"(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",UWBKEKWTUMGDCN-ICNUUSJMSA-N,"InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31)/t16-,17-,18+,20-,22?/m0/s1",54375297,COc1c(cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c1O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(2-aminophenyl)methyl hydrogen sulfate,XBOBNEOJIDFIIU-UHFFFAOYSA-N,"InChI=1S/C7H9NO4S/c8-7-4-2-1-3-6(7)5-12-13(9,10)11/h1-4H,5,8H2,(H,9,10,11)",54460935,c1ccc(c(c1)COS(=O)(=O)O)N,,
N-(hydroxymethyl)-N-pentylnitrous amide,XPHGMIGPAFBTSM-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c1-2-3-4-5-8(6-9)7-10/h9H,2-6H2,1H3",54481488,CCCCCN(CO)N=O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid",XRHIELLXTVJOKM-WDZACEAPSA-N,"InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20?/m0/s1",54484412,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,5-thiadiazol-3-yl]morpholin-2-ol",YAQBXZZIPUGCRU-UHFFFAOYSA-N,"InChI=1S/C13H24N4O4S/c1-13(2,3)14-6-9(18)8-21-12-11(15-22-16-12)17-4-5-20-10(19)7-17/h9-10,14,18-19H,4-8H2,1-3H3",54498257,CC(C)(C)NCC(COc1c(nsn1)N1CCOC(C1)O)O,,
N-(hydroxymethyl)-N-phenylnitrous amide,YDUKDBWXYYKCDO-UHFFFAOYSA-N,"InChI=1S/C7H8N2O2/c10-6-9(8-11)7-4-2-1-3-5-7/h1-5,10H,6H2",54503076,c1ccc(cc1)N(CO)N=O,,
"3-(1-Hydroxyethyl)-3-methylpyrrolidine-2,5-dione",YPHULFCUFXXVGD-UHFFFAOYSA-N,"InChI=1S/C7H11NO3/c1-4(9)7(2)3-5(10)8-6(7)11/h4,9H,3H2,1-2H3,(H,8,10,11)",54520268,CC(C1(C)CC(=NC1=O)O)O,,
N-desmethyl LY333531,ZEYTZKVCOZMUKL-UHFFFAOYSA-N,"InChI=1S/C27H26N4O3/c1-28-14-17-10-11-30-15-20(18-6-2-4-8-22(18)30)24-25(27(33)29-26(24)32)21-16-31(12-13-34-17)23-9-5-3-7-19(21)23/h2-9,15-17,28H,10-14H2,1H3,(H,29,32,33)",54543568,CNCC1CCn2cc(c3ccccc23)C2=C(c3cn(CCO1)c1ccccc31)C(=O)N=C2O,,
Clioquinol O-glucuronide,ZXPACOCAPRBPFP-YLWMSMGXSA-N,"InChI=1S/C15H13ClINO7/c16-6-4-7(17)12(8-5(6)2-1-3-18-8)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h1-4,9-11,13,15,19-21H,(H,22,23)/t9-,10-,11+,13-,15?/m0/s1",54571499,c1cc2c(cc(c(c2nc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)I)Cl,,
benzodioxolyl-butanamine (BDB),VHMRXGAIDDCGDU-VIFPVBQESA-N,"InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/t9-/m0/s1",54579998,CC[C@@H](Cc1ccc2c(c1)OCO2)N,,
Ascorbic acid,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",54670067,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,,
piroxicam,QYSPLQLAKJAUJT-UHFFFAOYSA-N,"InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)",54676228,CN1C(=C(c2ccccc2S1(=O)=O)O)C(=Nc1ccccn1)O,,
5'-Hydroxypiroxicam,CCKOORANQAQKKV-UHFFFAOYSA-N,"InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)",54676301,CN1C(=C(c2ccccc2S1(=O)=O)O)C(=Nc1ccc(cn1)O)O,,
"4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",SCIYKTDXFNBCIV-UHFFFAOYSA-N,"InChI=1S/C17H14N2O3/c1-19-13-10-6-5-9-12(13)15(20)14(17(19)22)16(21)18-11-7-3-2-4-8-11/h2-10,20H,1H3,(H,18,21)",54676449,Cn1c2ccccc2c(c(C(=Nc2ccccc2)O)c1=O)O,,
linomide,SGOOQMRIPALTEL-UHFFFAOYSA-N,"InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3",54676478,CN(c1ccccc1)C(=O)c1c(c2ccccc2n(C)c1=O)O,,
meloxicam,ZRVUJXDFFKFLMG-UHFFFAOYSA-N,"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)",54677470,Cc1cnc(N=C(C2=C(c3ccccc3S(=O)(=O)N2C)O)O)s1,,
laquinimod,GKWPCEFFIHSJOE-UHFFFAOYSA-N,"InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3",54677946,CCN(c1ccccc1)C(=O)c1c(c2c(cccc2n(C)c1=O)Cl)O,,
Brodifacoum,VEUZZDOCACZPRY-UHFFFAOYSA-N,"InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2",54680676,c1ccc2c(c1)CC(CC2c1c(c2ccccc2oc1=O)O)c1ccc(cc1)c1ccc(cc1)Br,,
7-Hydroxyphenprocoumon,HBAPGROFUGJSGR-UHFFFAOYSA-N,"InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3",54681539,CCC(c1ccccc1)c1c(c2ccc(cc2oc1=O)O)O,,
6-Hydroxyphenprocoumon,BKRXPRMCBOAGQH-UHFFFAOYSA-N,"InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-10-12(19)8-9-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3",54681540,CCC(c1ccccc1)c1c(c2cc(ccc2oc1=O)O)O,,
(R)-phenprocoumon,DQDAYGNAKTZFIW-CYBMUJFWSA-N,"InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/t13-/m1/s1",54681545,CC[C@H](c1ccccc1)c1c(c2ccccc2oc1=O)O,,
"4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",ZZCUZAQEHJPLGL-UHFFFAOYSA-N,"InChI=1S/C17H14N2O3/c1-19(11-7-3-2-4-8-11)17(22)14-15(20)12-9-5-6-10-13(12)18-16(14)21/h2-10H,1H3,(H2,18,20,21)",54682853,CN(c1ccccc1)C(=O)c1c(c2ccccc2nc1O)O,,
4-Hydroxy-6-methylcoumarin,WIRGBZBGYNIZIB-UHFFFAOYSA-N,"InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3",54686349,Cc1ccc2c(c1)c(cc(=O)o2)O,,
"5-chloro-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",BZKCTVZVKAXVFH-UHFFFAOYSA-N,"InChI=1S/C17H13ClN2O3/c1-20-12-9-5-8-11(18)13(12)15(21)14(17(20)23)16(22)19-10-6-3-2-4-7-10/h2-9,21H,1H3,(H,19,22)",54687473,Cn1c2cccc(c2c(c(C(=Nc2ccccc2)O)c1=O)O)Cl,,
lornoxicam,WLHQHAUOOXYABV-UHFFFAOYSA-N,"InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)",54690031,CN1C(=C(c2c(cc(Cl)s2)S1(=O)=O)O)C(=Nc1ccccn1)O,,
4-Hydroxy-7-methoxycoumarin,MJBHLQMPKBMZSF-UHFFFAOYSA-N,"InChI=1S/C10H8O4/c1-13-6-2-3-7-8(11)5-10(12)14-9(7)4-6/h2-5,11H,1H3",54691408,COc1ccc2c(cc(=O)oc2c1)O,,
5'-Hydroxylornoxicam,NQOMZUZLRFQVLR-UHFFFAOYSA-N,"InChI=1S/C13H10ClN3O5S2/c1-17-10(13(20)16-9-3-2-6(18)5-15-9)11(19)12-7(24(17,21)22)4-8(14)23-12/h2-5,18-19H,1H3,(H,15,16,20)",54691489,CN1C(=C(c2c(cc(Cl)s2)S1(=O)=O)O)C(=Nc1ccc(cn1)O)O,,
7-Hydroxywarfarin,SKFYEJMLNMTTJA-HNNXBMFYSA-N,"InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m0/s1",54692246,CC(=O)C[C@@H](c1ccccc1)c1c(c2ccc(cc2oc1=O)O)O,,
8-Hydroxywarfarin,BHBOXPNWDGYJNB-UHFFFAOYSA-N,"InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3",54697550,CC(=O)CC(c1ccccc1)c1c(c2cccc(c2oc1=O)O)O,,
(R)-acenocoumarol,VABCILAOYCMVPS-OAHLLOKOSA-N,"InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3",54699177,CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2ccccc2oc1=O)O,,
4'-Hydroxyphenprocoumon,ZPNYHQZRGWFLST-UHFFFAOYSA-N,"InChI=1S/C18H16O4/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3",54704412,CCC(c1ccc(cc1)O)c1c(c2ccccc2oc1=O)O,,
"2H-1-Benzopyran-2-one, 7-ethoxy-4-hydroxy-",BPWIJZQVCZRWTJ-UHFFFAOYSA-N,"InChI=1S/C11H10O4/c1-2-14-7-3-4-8-9(12)6-11(13)15-10(8)5-7/h3-6,12H,2H2,1H3",54716827,CCOc1ccc2c(cc(=O)oc2c1)O,,
"4-hydroxy-N-(4-hydroxyphenyl)-N,1-dimethyl-2-oxo-1,2-dihydroquinoline-3-carboxamide",JWKWHXCWAUZAOS-UHFFFAOYSA-N,"InChI=1S/C18H16N2O4/c1-19(11-7-9-12(21)10-8-11)17(23)15-16(22)13-5-3-4-6-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3",54717849,CN(c1ccc(cc1)O)C(=O)c1c(c2ccccc2n(C)c1=O)O,,
"4,6-dihydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",TXDLBIHXLIOKOO-UHFFFAOYSA-N,"InChI=1S/C18H16N2O4/c1-19(11-6-4-3-5-7-11)17(23)15-16(22)13-10-12(21)8-9-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3",54717876,CN(c1ccccc1)C(=O)c1c(c2cc(ccc2n(C)c1=O)O)O,,
(S)-6-Hydroxywarfarin,IQWPEJBUOJQPDE-AWEZNQCLSA-N,"InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/t14-/m0/s1",54731323,CC(=O)C[C@@H](c1ccccc1)c1c(c2cc(ccc2oc1=O)O)O,,
5-Hydroxymethyl meloxicam,LOOSAJMIEADILV-UHFFFAOYSA-N,"InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)",54738103,CN1C(=C(c2ccccc2S1(=O)=O)O)C(=Nc1ncc(CO)s1)O,,
Hesperetin 7-O-glucuronide,NEAWXAXVQDDFJL-QBUJOIIVSA-N,"InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1",56598869,COc1ccc(cc1O)[C@@H]1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"33-[(E)-1,6-dihydroxy-2-methylhex-4-enyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",ZPZHKIOMBYYVRD-OCEACIFDSA-N,"InChI=1S/C62H111N11O13/c1-24-43-58(82)67(17)33-48(75)68(18)44(29-34(2)3)55(79)66-49(38(10)11)61(85)69(19)45(30-35(4)5)54(78)63-41(15)53(77)64-42(16)57(81)70(20)46(31-36(6)7)59(83)71(21)47(32-37(8)9)60(84)72(22)50(39(12)13)62(86)73(23)51(56(80)65-43)52(76)40(14)27-25-26-28-74/h25-26,34-47,49-52,74,76H,24,27-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b26-25+",56681139,CCC1C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C(C)C/C=C/CO)O)C(=N1)O)O)O)O,,
"4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal",UEXWWBPDALYPLF-UHFFFAOYSA-N,"InChI=1S/C13H15NO3/c15-7-1-2-8-17-11-5-3-10-4-6-13(16)14-12(10)9-11/h3,5,7,9H,1-2,4,6,8H2,(H,14,16)",56851120,C(CCOc1ccc2CCC(=Nc2c1)O)C=O,,
schembl149458,SLVMESMUVMCQIY-AKJBCIBTSA-N,"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-,26-/m1/s1",57146948,CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(cc12)[S@](=O)C,,
"N-(3,5-Dichloropyridin-4-yl)-3-(3-hydroxycyclopentyl)oxy-4-methoxybenzamide",MKCDCGDRVFIIBH-UHFFFAOYSA-N,"InChI=1S/C18H18Cl2N2O4/c1-25-15-5-2-10(6-16(15)26-12-4-3-11(23)7-12)18(24)22-17-13(19)8-21-9-14(17)20/h2,5-6,8-9,11-12,23H,3-4,7H2,1H3,(H,21,22,24)",57188144,COc1ccc(cc1OC1CCC(C1)O)C(=O)N=c1c(c[nH]cc1Cl)Cl,,
7-Hydroxy-R-acenocoumarol,JTCREUDLEYTCAB-UHFFFAOYSA-N,"InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3",57369793,CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2ccc(cc2oc1=O)O)O,,
8-Hydroxy-R-acenocoumarol,SUHPKJKJROTWOQ-UHFFFAOYSA-N,"InChI=1S/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3",57369794,CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2cc(ccc2oc1=O)O)O,,
pentyl-glutathione,AIOKZAFWWVBSMY-QWRGUYRKSA-N,"InChI=1S/C15H27N3O6S/c1-2-3-4-7-25-9-11(14(22)17-8-13(20)21)18-12(19)6-5-10(16)15(23)24/h10-11H,2-9,16H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11-/m0/s1",57376159,CCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
heptyl-glutathione,CKHDGVXSRMQISO-STQMWFEESA-N,"InChI=1S/C17H31N3O6S/c1-2-3-4-5-6-9-27-11-13(16(24)19-10-15(22)23)20-14(21)8-7-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1",57458810,CCCCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",QFJCIRLUMZQUOT-VDLOLMHGSA-N,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",57494726,C[C@@H]1/C=C/C=C/C=C(\C)/[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC,,
7-Hydroxyquinoline,MDFPCFIBVKKSJU-UHFFFAOYSA-N,"InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-5H,6H2",57515736,c1cc2C=CC(=O)Cc2nc1,,
Repaglinide aromatic amine,OSCVKZCOJUTUFD-UHFFFAOYSA-N,"InChI=1S/C22H28N2O4/c1-4-28-20-12-15(9-10-17(20)22(26)27)13-21(25)24-19(11-14(2)3)16-7-5-6-8-18(16)23/h5-10,12,14,19H,4,11,13,23H2,1-3H3,(H,24,25)(H,26,27)",57826284,CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1N)O,,
2-Hydroxy-maprotiline,RGTALAKWLKCOBO-UHFFFAOYSA-N,"InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-13-14(22)7-8-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3",58600339,CNCCCC12CCC(c3ccccc13)c1cc(ccc21)O,,
2-Hydroxy-doxepin,JCZHLWUPQBSZCM-FRKPEAEDSA-N,"InChI=1S/C19H21NO2/c1-20(2)11-5-7-16-17-6-3-4-8-19(17)22-13-14-9-10-15(21)12-18(14)16/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b16-7+",58600463,CN(C)CC/C=C/1\c2ccccc2OCc2ccc(cc12)O,,
pradefovir,GWNHAOBXDGOXRR-POXGOYDTSA-N,"InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28-/m0/s1",58823201,c1cc(cc(c1)Cl)[C@@H]1CCO[P@@](=O)(COCCn2cnc3c(N)ncnc23)O1,,
2-Hydroxydoxepin,GRQPGTWGEQWMMM-CAOOACKPSA-N,"InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+",59023617,CN(C)CC/C=C/1\c2ccccc2COc2ccc(cc12)O,,
Carene epoxide,AGHSZSJVJPSERC-CCSIGSMKSA-N,"InChI=1S/C10H16O/c1-9(2)6-4-8-10(3,11-8)5-7(6)9/h6-8H,4-5H2,1-3H3/t6-,7+,8?,10?/m1/s1",59057784,CC1(C)[C@@H]2CC3C(C)(C[C@H]12)O3,,
"4-[[(3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl]methoxy]benzene-1,2-diol",VJMXXTJAPJRAQL-BBRMVZONSA-N,"InChI=1S/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2/t13-,16-/m0/s1",59215182,c1cc(ccc1[C@@H]1CCNC[C@H]1COc1ccc(c(c1)O)O)F,,
"2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one",YQJWBMJVIIHDFM-UHFFFAOYSA-N,"InChI=1S/C15H12O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-7,16-19H,1H2",59846969,C=C(c1ccc(cc1)O)C(=O)c1c(cc(cc1O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-pentoxyoxane-2-carboxylic acid",WBOZHVZBNFRQEI-PKTFNFCYSA-N,"InChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)/t6-,7-,8+,9-,11?/m0/s1",66709879,CCCCCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",VEKBKNOLQIUOFC-MBIBTLSJSA-N,"InChI=1S/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)/t14-,15-,16+,19-,21?/m0/s1",66808570,c1ccc(cc1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
schembl895799,XRXFSKOKCIPNGH-LBPRGKRZSA-N,"InChI=1S/C16H16N2OS/c1-12(18-16(17)19)7-8-14-9-10-15(20-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,11H2,1H3,(H3,17,18,19)/t12-/m0/s1",66833621,C[C@@H](C#Cc1ccc(Cc2ccccc2)s1)NC(=N)O,,
"4'-Methoxy-alpha-pyrrolidinopropiophenone, (S)-",QJWOQBGBEFNYKB-NSHDSACASA-N,"InChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1",66833826,C[C@@H](C(=O)c1ccc(cc1)OC)N1CCCC1,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid",JPAUCQAJHLSMQW-NJMOVEGISA-N,"InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13?/m0/s1",66849195,Cc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
carvone metabo6,YNTOEUGPNLOIEP-UHFFFAOYSA-N,"InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,8,10,12H,1,5H2,2-3H3",66963260,C=C(C)C1CC=C(C)C(=O)C1O,,
HO-MPBP,ZBSFZTIXEWEODS-UHFFFAOYSA-N,"InChI=1S/C15H21NO2/c1-2-14(16-9-3-4-10-16)15(18)13-7-5-12(11-17)6-8-13/h5-8,14,17H,2-4,9-11H2,1H3",66971611,CCC(C(=O)c1ccc(cc1)CO)N1CCCC1,,
Triclosan sulfate,ZPFYUMPBKRRSTR-UHFFFAOYSA-N,"InChI=1S/C12H7Cl3O5S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18/h1-6H,(H,16,17,18)",67606152,c1cc(c(cc1Cl)Cl)Oc1ccc(cc1OS(=O)(=O)O)Cl,,
"N-Methyl-3,4- dihydroxyamphetamine",NTCPGTZTPGFNOM-SSDOTTSWSA-N,"InChI=1S/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3/t7-/m1/s1",67851484,C[C@H](Cc1ccc(c(c1)O)O)NC,,
3-phenylpropyl-glutathione,XXFHHLLTANPROX-GJZGRUSLSA-N,"InChI=1S/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t14-,15-/m0/s1",68147343,c1ccc(cc1)CCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
6'beta-Hydroxylovastatin,FUCXPWLYQFERRA-QOPMPQMQSA-N,"InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1",68178378,CC[C@H](C)C(=O)O[C@H]1C[C@@](C)(C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12)O,,
N-Desmethyl-4-hydroxy-atomoxetine,RDBXJTRXTFVOGY-MRXNPFEDSA-N,"InChI=1S/C16H19NO2/c1-12-11-14(18)7-8-15(12)19-16(9-10-17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10,17H2,1H3/t16-/m1/s1",68400313,Cc1cc(ccc1O[C@H](CCN)c1ccccc1)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",ZFBQQJUTYLABMS-MBIBTLSJSA-N,"InChI=1S/C21H18O10/c22-10-7-4-8-11-12(10)13(23)18(17(29-11)9-5-2-1-3-6-9)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1",68735468,c1ccc(cc1)c1c(c(=O)c2c(cccc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",XCKMDTYMOHXUHG-QAKXDBDYSA-N,"InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22?/m0/s1",68852783,COc1ccc(cc1O)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",JIVINIISUDEORF-DAZJWRSOSA-N,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1",68980674,c1cc(ccc1c1coc2cc(cc(c2c1=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"4-[1-Hydroxy-2-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]benzene-1,2-diol",DBBLAPQLBKZWRF-UHFFFAOYSA-N,"InChI=1S/C20H25NO4/c1-14(19(24)15-7-8-17(22)18(23)13-15)21-11-9-20(25,10-12-21)16-5-3-2-4-6-16/h2-8,13-14,19,22-25H,9-12H2,1H3",69503224,CC(C(c1ccc(c(c1)O)O)O)N1CCC(CC1)(c1ccccc1)O,,
10-Hydroxy-zaltoprofen,LKGZEJBRWPSWLF-UHFFFAOYSA-N,"InChI=1S/C17H16O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,14,18H,9H2,1H3,(H,19,20)",69583459,CC(c1ccc2c(c1)CC(c1ccccc1S2)O)C(=O)O,,
"(2S,3S,4S,5R)-6-Butoxy-3,4,5-trihydroxyoxane-2-carboxylic acid",URUUTUFAIZAMFP-NMLRKWPISA-N,"InChI=1S/C10H18O7/c1-2-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h5-8,10-13H,2-4H2,1H3,(H,14,15)/t5-,6-,7+,8-,10?/m0/s1",69607982,CCCCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"6,7-Dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one",RINWQCSDWSZGDJ-UHFFFAOYSA-N,"InChI=1S/C21H22O7/c1-25-16-6-11(7-17(26-2)20(16)27-3)18-13-8-15(23)14(22)5-10(13)4-12-9-28-21(24)19(12)18/h5-8,12,18-19,22-23H,4,9H2,1-3H3",69791988,COc1cc(cc(c1OC)OC)C1c2cc(c(cc2CC2COC(=O)C12)O)O,,
RPR 122701,BYPUGCWAOMUKTI-UHFFFAOYSA-N,"InChI=1S/C14H14ClN3O2/c15-12-11(14(16)19)10-5-1-2-7-18(10)13(12)9-4-3-6-17(20)8-9/h3-4,6,8H,1-2,5,7H2,(H2,16,19)",70240244,C1CCn2c(C1)c(c(c2c1cccn(=O)c1)Cl)C(=N)O,,
"(2S,3S,4S,5R)-6-(4-Benzoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",FZCXIQKUSIIMMV-OOHXRKOZSA-N,"InChI=1S/C19H18O8/c20-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-9,14-17,19,21-23H,(H,24,25)/t14-,15-,16+,17-,19?/m0/s1",70500973,c1ccc(cc1)C(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"2-[(S)-[4-(cyclopropylmethoxy)pyridin-2-yl]methanesulfinyl]-5-fluoro-1H-1,3-benzodiazole",DIUOJMLXZJHNDR-DEOSSOPVSA-N,"InChI=1S/C17H16FN3O2S/c18-12-3-4-15-16(7-12)21-17(20-15)24(22)10-13-8-14(5-6-19-13)23-9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,20,21)/t24-/m0/s1",70693563,C1CC1COc1ccnc(c1)C[S@](=O)c1nc2ccc(cc2[nH]1)F,,
"2-[(2,6-Dimethylphenyl)(hydroxyacetyl)amino]propionic acid",FLFYKLJZDDSXEI-UHFFFAOYSA-N,"InChI=1S/C13H17NO4/c1-8-5-4-6-9(2)12(8)14(11(16)7-15)10(3)13(17)18/h4-6,10,15H,7H2,1-3H3,(H,17,18)",71028606,Cc1cccc(C)c1N(C(C)C(=O)O)C(=O)CO,,
schembl14141926,AZRUDPJZBRJPHU-HNNXBMFYSA-N,"InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,15H,6-9H2,1H3/t15-/m0/s1",71082648,COC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(CC(=O)S2)C1,,
abiraterone sulfate,LUQSJWRTYLGZJB-ZHVNYGEGSA-N,"InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1",71312701,C[C@]12CCC(CC1=CC[C@H]1[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@H]21)OS(=O)(=O)O,,
"2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine, N2-glucuronide",SQVPGYDPSLNFET-KSXIZUIISA-N,"InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1",71313317,Cn1c2cc(cnc2nc1N[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
Thienodihydropyridinium,RLTCLQFOWWSHJX-UHFFFAOYSA-N,"InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1",71314787,c1ccc(c(c1)CN1CCC2=[S+]C=CC2=C1)Cl,,
Curcumin 4-O-glucuronide,BNSAVBGHRVFVNN-XSCLDSQRSA-N,"InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1",71315012,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)ccc1O,,
S-oxide cyamemazine,KCPHNCFJFKSBMD-UHFFFAOYSA-N,"InChI=1S/C19H21N3OS/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)24(23)19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3",71315019,CC(CN(C)C)CN1c2ccccc2S(=O)c2ccc(cc12)C#N,,
methyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine,IREINZNGILEJRP-UHFFFAOYSA-N,"InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3",71315712,CNCCc1c[nH]c2ccc(cc12)CS(=O)(=O)N1CCCC1,,
Endoxifen O-glucuronide,HSQYCNXRYHIGKV-QXBBUDDSSA-N,"InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+/t26-,27-,28+,29-,31+/m0/s1",71315759,CC/C(=C(/c1ccc(cc1)OCCNC)\c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1,,
"(2S,3S,4S,5R,6S)-6-[4-[2-Amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",VNRFTNKWISCOMJ-KUIQUDTGSA-N,"InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1",71316024,C1CCC(CC1)(C(CN)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"2h-1-benzopyran-2-one, 4-(chloromethyl)-7-ethoxy-",RWMRBNNWQLUEFX-UHFFFAOYSA-N,"InChI=1S/C12H11ClO3/c1-2-15-9-3-4-10-8(7-13)5-12(14)16-11(10)6-9/h3-6H,2,7H2,1H3",71339287,CCOc1ccc2c(cc(=O)oc2c1)CCl,,
"(S)-(-)-Mexiletine, 2-hydroxymethyl",XMJYSMLLWRQQAE-VIFPVBQESA-N,"InChI=1S/C11H17NO2/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12/h3-5,9,13H,6-7,12H2,1-2H3/t9-/m0/s1",71349963,Cc1cccc(CO)c1OC[C@H](C)N,,
"(R)-(-)-Mexiletine, p-hydroxyl",YWOSWRCXWBDSRQ-SECBINFHSA-N,"InChI=1S/C11H17NO2/c1-7-4-10(13)5-8(2)11(7)14-6-9(3)12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1",71351213,Cc1cc(cc(C)c1OC[C@@H](C)N)O,,
5-Hydroxy-DIPT,HWOLNTJLIUHEOG-UHFFFAOYSA-N,"InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)8-7-13-10-17-16-6-5-14(19)9-15(13)16/h5-6,9-12,17,19H,7-8H2,1-4H3",71360804,CC(C)N(CCc1c[nH]c2ccc(cc12)O)C(C)C,,
1-{[4-(9H-beta-Carbolin-9-yl)anilino]oxy}ethan-1-one,DJMGXUFTFWIYEZ-UHFFFAOYSA-N,"InChI=1S/C19H15N3O2/c1-13(23)24-21-14-6-8-15(9-7-14)22-18-5-3-2-4-16(18)17-10-11-20-12-19(17)22/h2-12,21H,1H3",71366829,CC(=O)ONc1ccc(cc1)n1c2ccccc2c2ccncc12,,
"4-(5-Ethyl-2,4,6-trioxohexahydropyrimidin-5-yl)phenyl hydrogen sulfate",SBVMQBDFNZJWGL-UHFFFAOYSA-N,"InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)",71371485,CCC1(c2ccc(cc2)OS(=O)(=O)O)C(=NC(=O)N=C1O)O,,
3-(2-{5-[2-(Dipropylamino)ethyl]-2-methoxyphenoxy}ethyl)phenol,WPKONAGIRLBFJW-UHFFFAOYSA-N,"InChI=1S/C23H33NO3/c1-4-13-24(14-5-2)15-11-20-9-10-22(26-3)23(18-20)27-16-12-19-7-6-8-21(25)17-19/h6-10,17-18,25H,4-5,11-16H2,1-3H3",71374942,CCCN(CCC)CCc1ccc(c(c1)OCCc1cccc(c1)O)OC,,
di-HO-MDPPP,JUUKUKFPMPTCEC-UHFFFAOYSA-N,"InChI=1S/C13H17NO3/c1-9(14-6-2-3-7-14)13(17)10-4-5-11(15)12(16)8-10/h4-5,8-9,15-16H,2-3,6-7H2,1H3",71378089,CC(C(=O)c1ccc(c(c1)O)O)N1CCCC1,,
HO-MPPP,MOCYRRGUYQCODZ-UHFFFAOYSA-N,"InChI=1S/C14H19NO2/c1-11(15-8-2-3-9-15)14(17)13-6-4-12(10-16)5-7-13/h4-7,11,16H,2-3,8-10H2,1H3",71379228,CC(C(=O)c1ccc(cc1)CO)N1CCCC1,,
"[(1-Methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)amino] hydrogen sulfate",LPVOGSWZCYNQGE-UHFFFAOYSA-N,"InChI=1S/C13H12N4O4S/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-21-22(18,19)20/h2-8H,1H3,(H,14,15,16)(H,18,19,20)",71448983,Cn1c2cc(cnc2nc1NOS(=O)(=O)O)c1ccccc1,,
cyclopentyl N-[1-(hydroxymethyl)-3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)indol-5-yl]carbamate,HZAQOSFFIGVMDH-UHFFFAOYSA-N,"InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)",71549171,Cc1ccccc1S(=O)(=O)N=C(c1ccc(Cc2cn(CO)c3ccc(cc23)N=C(O)OC2CCCC2)c(c1)OC)O,,
3-Hydroxyomeprazole,IGVYIWUGJPECAJ-UHFFFAOYSA-N,"InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)",71587579,Cc1cnc(CS(=O)c2nc3ccc(cc3[nH]2)OC)c(CO)c1OC,,
7-hydroxy-bexarotene,ZXOXDVMWISJVGJ-UHFFFAOYSA-N,"InChI=1S/C24H28O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12,21,25H,2,13H2,1,3-6H3,(H,26,27)",71748830,Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)C(CC2(C)C)O,,
hydroxymethyl-tolperisone,MBFHFUBFALKDKH-UHFFFAOYSA-N,"InChI=1S/C16H23NO2/c1-13(11-17-9-3-2-4-10-17)16(19)15-7-5-14(12-18)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3",71748883,CC(CN1CCCCC1)C(=O)c1ccc(cc1)CO,,
3-trans-Hydroxycyclohexyl glyburide,VFBAJFAMXTVSQA-ROUUACIJSA-N,"InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-/m0/s1",71749057,COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCC[C@@H](C1)O)O)O)Cl,,
M-2,BIIFPBLHBAQCTJ-MCLNPTNPSA-N,"InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1",71749110,CC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@](C)(C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C,,
7-Hydroxy-ondansetron,DTJUCZWBHDEFRB-UHFFFAOYSA-N,"InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)23)14-5-4-13(22)9-16(14)20(15)2/h4-5,7-9,12,22H,3,6,10H2,1-2H3",71749264,Cc1nccn1CC1CCc2c(c3ccc(cc3n2C)O)C1=O,,
Tamoxifen 4-O-glucuronide,SSRNQFUJUAOPJD-OFKVRPASSA-N,"InChI=1S/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32+/m0/s1",71749358,CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1,,
Warfarin 8-O-glucuronide,CFVGBYFDDKYFMF-JAGVPYGBSA-N,"InChI=1S/C25H24O11/c1-11(26)10-14(12-6-3-2-4-7-12)16-17(27)13-8-5-9-15(21(13)35-24(16)33)34-25-20(30)18(28)19(29)22(36-25)23(31)32/h2-9,14,18-20,22,25,27-30H,10H2,1H3,(H,31,32)/t14?,18-,19-,20+,22-,25+/m0/s1",71749423,CC(=O)CC(c1ccccc1)c1c(c2cccc(c2oc1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
Naltrexone-3-glucuronide,KCSKQJYZSCIQRR-ODTDCTFRSA-N,"InChI=1S/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/t15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1",71750923,C1CC1CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Norethindrone,CQOHDQNOAACQBL-LEUUCSQGSA-N,"InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19+,20+,21-,22+,24+,25-,26-/m0/s1",71751192,C#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O,"(2R,3R,4R,5S,6R)-6-[[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",
"(2R,3R,4R,5S,6S)-6-[2,2-Bis(bromomethyl)-3-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",JQFPAHSMEUXVKF-GBMPTNJUSA-N,"InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)/t5-,6-,7+,8-,10+/m1/s1",71751501,C(C(CBr)(CO)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)Br,,
Sorafenib |A-D-GlucuronideDISCONTINUED,HALZWBPBJOJUOZ-QMDPOKHVSA-N,"InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)/t19-,20-,21+,22-,24+/m0/s1",71752221,CNC(=O)c1cc(ccn1)Oc1ccc(cc1)NC(=O)N(c1ccc(c(c1)C(F)(F)F)Cl)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Zileuton O-glucuronide,CYYKQHWQVGZJRJ-UPZRFPAJSA-N,"InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1",71752997,CC(c1cc2ccccc2s1)N(C(=N)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
alpha-Hydroxy-tamoxifen N-oxide,UPGHFQMAOIISKB-QPLCGJKRSA-N,"InChI=1S/C26H29NO3/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)30-19-18-27(2,3)29/h4-17,20,28H,18-19H2,1-3H3/b26-25-",72201074,CC(/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1)O,,
fenchone metabo2,VTLIGYFZUGDYFX-UHFFFAOYSA-N,"InChI=1S/C10H16O2/c1-9(2)6-4-5-10(3,7(6)11)8(9)12/h6-7,11H,4-5H2,1-3H3",72544043,CC1(C)C2CCC(C)(C2O)C1=O,,
(R)-Bunitrolol,VCVQSRCYSKKPBA-GFCCVEGCSA-N,"InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m1/s1",72710712,CC(C)(C)NC[C@H](COc1ccccc1C#N)O,,
"4-[3-(3-hydroxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzene-1-sulfonamide",IAVWHASLRCBDDK-UHFFFAOYSA-N,"InChI=1S/C16H14N2O4S/c1-10-15(11-5-7-14(8-6-11)23(17,20)21)16(18-22-10)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H2,17,20,21)",72710738,Cc1c(c2ccc(cc2)S(=O)(=O)N)c(c2cccc(c2)O)no1,,
"(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 2,3-dimethyloxirane-2-carboxylate",VYFAOJIJWKADAF-UHFFFAOYSA-N,"InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3",72802059,CC1C(C)(C(=O)OC2Cc3cc4ccc(=O)oc4cc3OC2(C)C)O1,,
clindamycin sulfoxide,XSLGFIQRVCXUEU-UHFFFAOYSA-N,"InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)",73046007,CCCC1CC(C(=NC(C(C)Cl)C2C(C(C(C(O2)S(=O)C)O)O)O)O)N(C)C1,,
"3-(4-hydroxyphenyl)-4-oxo-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4lambda4-benzoxathiin-6-ol",QFAOUVIEXOWBQC-UHFFFAOYSA-N,"InChI=1S/C27H29NO5S/c29-21-8-4-20(5-9-21)27-26(33-24-13-10-22(30)18-25(24)34(27)31)19-6-11-23(12-7-19)32-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2",73085554,C1CCN(CC1)CCOc1ccc(cc1)C1C(c2ccc(cc2)O)S(=O)c2cc(ccc2O1)O,,
"(R)-(-)-Mexiletine, m-hydroxyl",LBHCZYGJQAXJSW-MRVPVSSYSA-N,"InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m1/s1",73211883,Cc1ccc(c(C)c1OC[C@@H](C)N)O,,
Seratrodast,ZBVKEHDGYSLCCC-SFHVURJKSA-N,"InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1",73346713,CC1=C(C)C(=O)C(=C(C)C1=O)[C@@H](CCCCCC(=O)O)c1ccccc1,,
"(S)-(-)-Mexiletine, m-hydroxyl",LBHCZYGJQAXJSW-QMMMGPOBSA-N,"InChI=1S/C11H17NO2/c1-7-4-5-10(13)9(3)11(7)14-6-8(2)12/h4-5,8,13H,6,12H2,1-3H3/t8-/m0/s1",73356610,Cc1ccc(c(C)c1OC[C@H](C)N)O,,
"(2S,3S,4S,5R)-6-[[3-(2-Aminoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid",QALKNDMLQRCLGT-AKFOCJAPSA-N,"InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1",73707588,c1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c(CCN)c[nH]2,,
"1-[4-benzyl-5-[(2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-hydroxy-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide",QXNGFJFTQLQPEM-UHFFFAOYSA-N,"InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)30-23-40(21-25-12-9-15-37-20-25)16-17-41(30)22-27(42)19-26(18-24-10-5-4-6-11-24)34(45)38-31-28-13-7-8-14-29(28)32(43)33(31)44/h4-15,20,26-27,30-33,42-44H,16-19,21-23H2,1-3H3,(H,38,45)(H,39,46)",73709638,CC(C)(C)N=C(C1CN(CCN1CC(CC(Cc1ccccc1)C(=NC1c2ccccc2C(C1O)O)O)O)Cc1cccnc1)O,,
"N-[5-[[2-(2,6-Dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide",PSUMJBRVYHIASB-UHFFFAOYSA-N,"InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)",73729739,CC(C)C(C(=NC(Cc1ccccc1)CC(C(Cc1ccccc1)N=C(COc1c(C)cccc1C)O)O)O)N1CCC(=NC1=O)O,,
"17-Ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-triol",KQJCDKMHNQVWDV-UHFFFAOYSA-N,"InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3",73743402,C#CC1(CCC2C3CCc4cc(c(cc4C3CCC12C)O)O)O,,
"1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-[(1-oxidopyridin-1-ium-3-yl)methyl]piperazine-2-carboxamide",COILGLLTSZXSAH-UHFFFAOYSA-N,"InChI=1S/C36H47N5O5/c1-36(2,3)38-35(45)31-24-39(21-26-12-9-15-41(46)22-26)16-17-40(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)37-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,22,28-29,31-33,42-43H,16-21,23-24H2,1-3H3,(H,37,44)(H,38,45)",74044491,CC(C)(C)N=C(C1CN(CCN1CC(CC(Cc1ccccc1)C(=NC1c2ccccc2CC1O)O)O)Cc1cccn(=O)c1)O,,
6beta - HYDROXYBUDESONIDE,AHBITDWKGYOVSC-UHFFFAOYSA-N,"InChI=1S/C25H36O6/c1-4-5-21(30)31-20-11-17-16-7-6-14-10-15(27)8-9-24(14,2)22(16)18(28)12-25(17,3)23(20)19(29)13-26/h8-10,16-18,20-23,26,28,30H,4-7,11-13H2,1-3H3",74601158,CCCC(O)OC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1C(=O)CO)O,,
Fenofibric Acid,MQOBSOSZFYZQOK-UHFFFAOYSA-N,"InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)",64929,CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,,
"7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid",SPKYOIMYNFJTPO-UHFFFAOYSA-N,"InChI=1S/C25H40O7/c1-6-24(3,4)23(30)32-20-14-25(5,31)13-16-8-7-15(2)19(22(16)20)10-9-17(26)11-18(27)12-21(28)29/h7-8,13,15,17-20,22,26-27,31H,6,9-12,14H2,1-5H3,(H,28,29)",74603309,CCC(C)(C)C(=O)OC1CC(C)(C=C2C=CC(C)C(CCC(CC(CC(=O)O)O)O)C12)O,,
Erlotinib M16,NEEHJGWAKAIBAR-UHFFFAOYSA-N,"InChI=1S/C22H23N3O5/c1-4-15-11-16(5-6-19(15)26)25-22-17-12-20(29-9-7-27-2)21(30-10-8-28-3)13-18(17)23-14-24-22/h1,5-6,11-14,26H,7-10H2,2-3H3,(H,23,24,25)",74963268,C#Cc1cc(ccc1O)Nc1c2cc(c(cc2ncn1)OCCOC)OCCOC,,
2-{[4-(1-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid,GMHTWYIGIMINLF-UHFFFAOYSA-N,"InChI=1S/C19H27NO4/c1-13(12-21)15-7-9-16(10-8-15)18(22)20-17(19(23)24)11-14-5-3-2-4-6-14/h2-6,13,15-17,21H,7-12H2,1H3,(H,20,22)(H,23,24)",75039361,CC(CO)C1CCC(CC1)C(=NC(Cc1ccccc1)C(=O)O)O,,
6-Hydroxy-gliclazide,VUUZEWXIRFGRFE-UHFFFAOYSA-N,"InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)",75051323,Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2CCC(C2C1)O)O,,
Imipramine N-glucuronide,CXPKQHSXFUNBMP-UHFFFAOYSA-O,"InChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/p+1",75162816,C[N+](C)(CCCN1c2ccccc2CCc2ccccc12)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"N-[5-[[2-(2,6-Dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide",HECSHMHYHYDFLR-UHFFFAOYSA-N,"InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)",75213007,CC(C)C(C(=NC(Cc1ccccc1)CC(C(Cc1ccccc1)N=C(COc1c(C)cccc1C)O)O)O)N1CCC(N=C1O)O,,
"7-[3-Hydroxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid",NVIZMCCYAUPCAA-UHFFFAOYSA-N,"InChI=1S/C17H17N5O4S/c1-18-11-7-21(8-12(11)23)13-3-2-9-14(24)10(16(25)26)6-22(15(9)20-13)17-19-4-5-27-17/h2-6,11-12,18,23H,7-8H2,1H3,(H,25,26)",75216113,CNC1CN(CC1O)c1ccc2c(=O)c(cn(c2n1)c1nccs1)C(=O)O,,
Dopamine 4- D-Glucuronide,CQASRCDNLNMIJY-UHFFFAOYSA-N,"InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)",76064178,c1cc(c(cc1CCN)O)OC1C(C(C(C(C(=O)O)O1)O)O)O,,
"2-[(2,6-Dimethyl-3-hydroxyphenyl)(methoxyacetyl)amino]propionic acid methyl ester",SKNRMURHENGAJU-UHFFFAOYSA-N,"InChI=1S/C15H21NO5/c1-9-6-7-12(17)10(2)14(9)16(13(18)8-20-4)11(3)15(19)21-5/h6-7,11,17H,8H2,1-5H3",76543038,Cc1ccc(c(C)c1N(C(C)C(=O)OC)C(=O)COC)O,,
unii-vg463bm9rl component dtjqbbhyrqydeg-rlhiphhxsa-n,DTJQBBHYRQYDEG-RLHIPHHXSA-N,"InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14-,15+,20+,22-/m0/s1",76957258,COCC[C@@H]1C[C@H]2C[C@@]3(c4c(CCN(C2)[C@H]13)c1ccccc1[nH]4)C(=O)OC,,
"(3R,11bR)-10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",ANUCDXCTICZJRH-ZMZPIMSZSA-N,"InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18+/m1/s1",76961231,C[C@@H]1CO[C@@]2(c3ccccc3Cl)c3cc(ccc3N=C(CN12)O)Cl,,
"(-)-Epigallocatechin, 3p-Hydroxy-glucuronide",CQDATFYRGVZXLF-ZVHNUXTDSA-N,"InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4,11,15-19,21-29H,5H2,(H,30,31)/t11-,15+,16+,17-,18-,19+,21-/m1/s1",76970196,c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O,,
"(+)-halofantrine, N-desbutyl",FYHCHSNOXWVJJT-OAQYLSRUSA-N,"InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3/t21-/m1/s1",76971137,CCCCNCC[C@H](c1cc2c(cc(cc2Cl)Cl)c2cc(ccc12)C(F)(F)F)O,,
3-Hydroxy-morphinan -glucuronide,QYVMECDBFFRIEZ-OYXPUGGQSA-N,"InChI=1S/C22H29NO7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-12-5-4-11-9-15-13-3-1-2-6-22(13,7-8-23-15)14(11)10-12/h4-5,10,13,15-19,21,23-26H,1-3,6-9H2,(H,27,28)/t13-,15+,16-,17-,18+,19-,21+,22+/m0/s1",76973589,C1CC[C@@]23CCN[C@H](Cc4ccc(cc34)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@@H]2C1,,
"7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid",ZPGHZYKVGXRDKF-UHFFFAOYSA-N,"InChI=1S/C18H21N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-6,11-13,19H,7-9H2,1-2H3,(H,25,26)",77295950,CNC1CN(CC1OC)c1ccc2C(=O)C(CN(c2n1)c1nccs1)C(=O)O,,
"17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-6-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one",VDRMYIRMMZPUDN-UHFFFAOYSA-N,"InChI=1S/C38H52N6O3/c1-25-20-29-27-22-31(46)30-21-26(45)8-10-37(30,2)28(27)9-11-38(29,3)35(25)32(47)24-41-16-18-43(19-17-41)34-23-33(42-12-4-5-13-42)39-36(40-34)44-14-6-7-15-44/h8-10,21,23,25,27,29,31,35,46H,4-7,11-20,22,24H2,1-3H3",77315328,CC1CC2C3CC(C4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)O,,
5-[2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide,CIJUMNQLYUKWIH-UHFFFAOYSA-N,"InChI=1S/C18H24N2O5S/c1-13(20-9-10-25-16-6-4-3-5-15(16)21)11-14-7-8-17(24-2)18(12-14)26(19,22)23/h3-8,12-13,20-21H,9-11H2,1-2H3,(H2,19,22,23)",77434192,CC(Cc1ccc(c(c1)S(=O)(=O)N)OC)NCCOc1ccccc1O,,
"16-hydroxy-17-methoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",LHFMQYZGKSJGFH-UHFFFAOYSA-N,"InChI=1S/C22H20O6/c1-10(2)16-7-13-15(27-16)5-4-11-21(24)20-12-6-14(23)18(25-3)8-17(12)26-9-19(20)28-22(11)13/h4-6,8,16,19-20,23H,1,7,9H2,2-3H3",77903693,C=C(C)C1Cc2c(ccc3C(=O)C4c5cc(c(cc5OCC4Oc23)OC)O)O1,,
Bimane-glutathione,ZTZDOPADIRRVJM-UHFFFAOYSA-N,"InChI=1S/C20H27N5O8S/c1-9-11(3)24-14(10(2)18(29)25(24)17(9)28)8-34-7-13(15(26)6-22-20(32)33)23-16(27)5-4-12(21)19(30)31/h12-13,22H,4-8,21H2,1-3H3,(H,23,27)(H,30,31)(H,32,33)",77914340,Cc1c(C)n2c(CSCC(C(=O)CNC(=O)O)N=C(CCC(C(=O)O)N)O)c(C)c(=O)n2c1=O,,
"N-Acetylbenzidine, N-glucuronide",FOSFMZROUHWIBO-UHFFFAOYSA-N,"InChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)",78173372,CC(=Nc1ccc(cc1)c1ccc(cc1)NC1C(C(C(C(C(=O)O)O1)O)O)O)O,,
Cyproheptadine N-glucuronide,CQLKKFODLDAYGC-UHFFFAOYSA-O,"InChI=1S/C27H29NO6/c1-28(26-24(31)22(29)23(30)25(34-26)27(32)33)14-12-18(13-15-28)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,22-26,29-31H,12-15H2,1H3/p+1",78173912,C[N+]1(CCC(=C2c3ccccc3C=Cc3ccccc23)CC1)C1C(C(C(C(C(=O)O)O1)O)O)O,,
O-demethylated-silybin,RAWNDNZPLHPBEN-OYYPCOLYSA-N,"InChI=1S/C24H20O10/c25-9-19-23(10-1-3-13(27)14(28)5-10)33-17-6-11(2-4-16(17)32-19)24-22(31)21(30)20-15(29)7-12(26)8-18(20)34-24/h1-8,19,22-29,31H,9H2/t19-,22+,23-,24-/m1/s1",78210148,c1cc(c(cc1[C@@H]1[C@@H](CO)Oc2ccc(cc2O1)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)O)O,,
alpha-Methyl-3-hydroxy-2-methoxybenzeneethanamine,PKIJOVMSOHJKHU-UHFFFAOYSA-N,"InChI=1S/C10H15NO2/c1-7(11)6-8-4-3-5-9(12)10(8)13-2/h3-5,7,12H,6,11H2,1-2H3",84732347,CC(Cc1cccc(c1OC)O)N,,
"4-ethyl-N-(ethylsulfamoyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-amine",HIDIWYKAQSOLPW-UHFFFAOYSA-N,"InChI=1S/C19H28N4O2S/c1-4-20-26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-23(17)5-2)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3",85629606,CCNS(=O)(=O)NC1CC2c3cccc4c3c(CC2N(C)C1)cn4CC,,
4-Hydroxy-riluzole,GXFFABIWILZVMT-UHFFFAOYSA-N,"InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-3-1-4(14)6-5(2-3)16-7(12)13-6/h1-2,14H,(H2,12,13)",85752610,c1c(cc2c(c1O)[nH]c(=N)s2)OC(F)(F)F,,
7-Hydroxy-riluzole,ASRHRBKKDHQFAF-UHFFFAOYSA-N,"InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-2-1-3-6(5(4)14)16-7(12)13-3/h1-2,14H,(H2,12,13)",85752611,c1cc(c(c2c1[nH]c(=N)s2)O)OC(F)(F)F,,
4-(ethylaminomethyl)-7-methoxycoumarin,WPZFUQQBKHILMS-UHFFFAOYSA-N,"InChI=1S/C13H15NO3/c1-3-14-8-9-6-13(15)17-12-7-10(16-2)4-5-11(9)12/h4-7,14H,3,8H2,1-2H3",85782009,CCNCc1cc(=O)oc2cc(ccc12)OC,,
4-(butylaminomethyl)-7-methoxycoumarin,AHKHKMDMRHPLNJ-UHFFFAOYSA-N,"InChI=1S/C15H19NO3/c1-3-4-7-16-10-11-8-15(17)19-14-9-12(18-2)5-6-13(11)14/h5-6,8-9,16H,3-4,7,10H2,1-2H3",85782015,CCCCNCc1cc(=O)oc2cc(ccc12)OC,,
IQx-8-COOH,NKWBDQYTYVRHRD-UHFFFAOYSA-N,"InChI=1S/C11H9N5O2/c1-16-7-3-2-5-8(9(7)15-11(16)12)14-6(4-13-5)10(17)18/h2-4H,1H3,(H2,12,15)(H,17,18)",85785449,Cn1c2ccc3c(c2[nH]c1=N)nc(cn3)C(=O)O,,
p-Hydroxyphenylaprindine,NDSJVPYEVPNZKX-UHFFFAOYSA-N,"InChI=1S/C22H30N2O/c1-3-23(4-2)14-7-15-24(20-10-12-22(25)13-11-20)21-16-18-8-5-6-9-19(18)17-21/h5-6,8-13,21,25H,3-4,7,14-17H2,1-2H3",85832321,CCN(CC)CCCN(c1ccc(cc1)O)C1Cc2ccccc2C1,,
1-Hydroxybenzo[a]pyrene,SFZMXWGXHHIMNU-UHFFFAOYSA-N,"InChI=1S/C20H12O/c1-2-4-14-11(3-1)9-12-5-6-13-10-17-20(21-17)16-8-7-15(14)18(12)19(13)16/h1-10,17,20H",85982680,c1ccc2c(c1)cc1ccc3=CC4C(c5ccc2c1c35)O4,,
fenchone metabo4,QYPAZGZCYSBEOJ-UHFFFAOYSA-N,"InChI=1S/C10H16O2/c1-9(2)6-4-10(3,8(9)12)5-7(6)11/h6-7,11H,4-5H2,1-3H3",86047059,CC1(C)C2CC(C)(CC2O)C1=O,,
HO-TFMPP,IJBCBVIOADJKJZ-UHFFFAOYSA-N,"InChI=1S/C11H13F3N2O/c12-11(13,14)9-7-8(1-2-10(9)17)16-5-3-15-4-6-16/h1-2,7,15,17H,3-6H2",86055599,c1cc(c(cc1N1CCNCC1)C(F)(F)F)O,,
3-Hydroxy-maprotiline,XEIQDMGVTYYHBG-UHFFFAOYSA-N,"InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-8-7-14(22)13-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3",86125615,CNCCCC12CCC(c3ccccc13)c1ccc(cc21)O,,
Catechol-methoxychlor,CFAVOGVJXCIQLR-UHFFFAOYSA-N,"InChI=1S/C15H13Cl3O3/c1-21-11-5-2-9(3-6-11)14(15(16,17)18)10-4-7-12(19)13(20)8-10/h2-8,14,19-20H,1H3",86178807,COc1ccc(cc1)C(c1ccc(c(c1)O)O)C(Cl)(Cl)Cl,,
N-Desmethyl o-hydroxyrosiglitazone,GWVBGLUFILBNNY-UHFFFAOYSA-N,"InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)",86278298,c1cc(c(nc1)NCCOc1ccc(cc1)CC1C(=NC(=O)S1)O)O,,
imidacloprid,YWTYJOPNNQFBPC-UHFFFAOYSA-N,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",86287518,c1cc(Cl)ncc1CN1CCN=C1NN(=O)=O,,
3-Ethylphenyl sulfate,DMIBREBMNWKSQY-UHFFFAOYSA-N,"InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)",86290012,CCc1cccc(c1)OS(=O)(=O)O,,
zinc40442723,MJAMUSZUMAHFLH-NVXWUHKLSA-N,"InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,15,17H,5-8,10H2/t15-,17-/m1/s1",86318464,c1ccc(c(c1)[C@H](C(=O)C1CC1)N1CC[C@@H]2C(=CC(=O)S2)C1)F,,
Hydroxyfarnesol,FLIKBVTXNBEPQQ-RDUMTQBOSA-N,"InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+",86583467,C/C(=C\CC/C(=C/CO)/C)/CC/C=C(\C)/CO,,
schembl896413,RXRULMGJKSLDFM-INIZCTEOSA-N,"InChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1",87173364,COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)C[C@H]1C(=NC(=O)S1)O,,
"S-(2,3-dinitrophenyl)glutathione",VZZVSNSQKIKBLC-IUCAKERBSA-N,"InChI=1S/C16H19N5O10S/c17-8(16(26)27)4-5-12(22)19-9(15(25)18-6-13(23)24)7-32-11-3-1-2-10(20(28)29)14(11)21(30)31/h1-3,8-9H,4-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t8-,9-/m0/s1",87333628,c1cc(c(c(c1)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O)N(=O)=O,,
"AMHC (3-[2-(N,N-diethyl-Nmethylammonium)ethyl]-7-hydroxy-4-methylcoumarin)",JGXGFWUTRXWEJX-UHFFFAOYSA-O,"InChI=1S/C17H23NO3/c1-5-18(4,6-2)10-9-15-12(3)14-8-7-13(19)11-16(14)21-17(15)20/h7-8,11H,5-6,9-10H2,1-4H3/p+1",87489075,CC[N+](C)(CC)CCc1c(C)c2ccc(=O)cc2oc1O,,
N-(Ethoxymethyl)-2-ethyl-6-methylaniline,SQWPFHMYQCSKPP-UHFFFAOYSA-N,"InChI=1S/C12H19NO/c1-4-11-8-6-7-10(3)12(11)13-9-14-5-2/h6-8,13H,4-5,9H2,1-3H3",89188136,CCc1cccc(C)c1NCOCC,,
"(2S,3S,4S,5R)-6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",VVZWHOMBDMMRSC-XTLXVGOWSA-N,"InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22?/m0/s1",89646653,COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
D-715 (PR-22),OGPWXYNEWNCFSU-UHFFFAOYSA-N,"InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-10-22(29-3)24(16-20)31-5)12-6-13-27-14-11-19-7-9-21(28)23(15-19)30-4/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3",90238777,CC(C)C(CCCNCCc1ccc(c(c1)OC)O)(C#N)c1ccc(c(c1)OC)OC,,
3'-p-Hydroxy Paclitaxel,XKSMHFPSILYEIA-YUKVPPSFSA-N,"InChI=1S/C47H51NO15/c1-24-31(61-43(57)36(53)35(27-17-19-30(51)20-18-27)48-41(55)28-13-9-7-10-14-28)22-47(58)40(62-42(56)29-15-11-8-12-16-29)38-45(6,32(52)21-33-46(38,23-59-33)63-26(3)50)39(54)37(60-25(2)49)34(24)44(47,4)5/h7-20,31-33,35-38,40,51-53,58H,21-23H2,1-6H3,(H,48,55)/t31-,32-,33+,35-,36+,37+,38+,40-,45+,46-,47+/m0/s1",90469727,CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccc(cc1)O)N=C(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C,,
Demethoxycurcumin O-glucuronide,YWKJMTRJZNWNFX-RMUOXEHGSA-N,"InChI=1S/C26H26O11/c1-35-20-12-15(5-10-18(29)13-17(28)9-4-14-2-7-16(27)8-3-14)6-11-19(20)36-26-23(32)21(30)22(31)24(37-26)25(33)34/h2-12,21-24,26-27,30-32H,13H2,1H3,(H,33,34)/b9-4+,10-5+/t21-,22-,23+,24-,26+/m0/s1",90478404,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
8-Hydroxy-carvedilol,GPPVNZVFGNMPNR-INIZCTEOSA-N,"InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3/t16-/m0/s1",90478462,COc1ccccc1OCCNC[C@@H](COc1cccc2c1c1cccc(c1[nH]2)O)O,,
2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid,IUMHIIXPABZGRF-UHFFFAOYSA-N,"InChI=1S/C19H27NO4/c1-19(2,24)15-10-8-14(9-11-15)17(21)20-16(18(22)23)12-13-6-4-3-5-7-13/h3-7,14-16,24H,8-12H2,1-2H3,(H,20,21)(H,22,23)",90687555,CC(C)(C1CCC(CC1)C(=NC(Cc1ccccc1)C(=O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2-carboxylic acid",GNEHABOQLSVVFN-DAZJWRSOSA-N,"InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/t16-,17-,18+,19-,21?/m0/s1",90715086,CC(=CCCC(=CCCC(=CCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C)C)C,,
"(2S,3S,4S,5R)-6-[2-[2-(2,6-Dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",JXIKYYSIYCILNG-BCHVZBRRSA-N,"InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20?/m0/s1",90842887,c1ccc(c(c1)CC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Nc1c(cccc1Cl)Cl,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",MMIBOZXVZLENRZ-DAZJWRSOSA-N,"InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1",91117088,c1cc(ccc1c1coc2cc(ccc2c1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]oxane-2-carboxylic acid",KHZOXXYQSBJDHB-BCHVZBRRSA-N,"InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20?/m0/s1",91120616,CC(C)(c1ccc(cc1)O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
2-Pyren-1-ylethyl hydrogen sulfate,YPIDVHOTOYRMEZ-UHFFFAOYSA-N,"InChI=1S/C18H14O4S/c19-23(20,21)22-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9H,10-11H2,(H,19,20,21)",91201566,c1cc2ccc3ccc(CCOS(=O)(=O)O)c4ccc(c1)c2c34,,
"4-[2-(Methylamino)butyl]benzene-1,2-diol",VDJBHSSFCFZNAW-UHFFFAOYSA-N,"InChI=1S/C11H17NO2/c1-3-9(12-2)6-8-4-5-10(13)11(14)7-8/h4-5,7,9,12-14H,3,6H2,1-2H3",91360001,CCC(Cc1ccc(c(c1)O)O)NC,,
ondansetron 8-O-glucuronide,BLTLDLYCSAWXFJ-DMBZKHIPSA-N,"InChI=1S/C24H27N3O8/c1-11-25-8-9-27(11)10-12-6-7-14-16(18(12)28)13-4-3-5-15(17(13)26(14)2)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h3-5,8-9,12,19-22,24,29-31H,6-7,10H2,1-2H3,(H,32,33)/t12?,19-,20-,21+,22-,24+/m0/s1",91668158,Cc1nccn1CC1CCc2c(c3cccc(c3n2C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O,,
"Sparteine, 13-hydroxy",SUMYRMXHXLJUCO-UHFFFAOYSA-N,"InChI=1S/C15H26N2O/c18-15-6-2-4-8-17(15)10-12-9-13(15)11-16-7-3-1-5-14(12)16/h12-14,18H,1-11H2",91747587,C1CCN2CC3CC(CN4CCCCC34O)C2C1,,
"(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-hydroxy-3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile",WLKVZSXOMGNZLB-AREMUKBSSA-N,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3/t26-/m1/s1",91810609,CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)O,,
21-hydroxyeplerenone,TVCONGKEWSYBKD-NBACNWMZSA-N,"InChI=1S/C24H30O7/c1-21-6-4-13(25)8-12(21)9-14(19(27)29-3)18-15-5-7-23(10-16(26)20(28)31-23)22(15,2)11-17-24(18,21)30-17/h8,14-18,26H,4-7,9-11H2,1-3H3/t14-,15+,16?,17-,18+,21+,22+,23-,24-/m1/s1",91810647,C[C@]12CCC(=O)C=C1C[C@H]([C@H]1[C@@H]3CC[C@@]4(CC(C(=O)O4)O)[C@@]3(C)C[C@@H]3[C@]21O3)C(=O)OC,,
3-Dechloroethylifosfamide,DZKGMGPLDJOVCX-NSHDSACASA-N,"InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)/t11-/m0/s1",91826887,C1CN[P@@](=O)(NCCCl)OC1,,
"(2S,3S,4S,5R)-6-[5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",CJMNXSKEVNPQOK-OOHXRKOZSA-N,"InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19?/m0/s1",91971832,Cc1ccc(C)c(c1)OCCCC(C)(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(E)-7-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",KUWDGQVSBKGOIJ-MDZDMXLPSA-N,"InChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+",91981504,CC(C)c1c(/C=C/C(CC(CC(=O)O)O)O)c(c2ccc(cc2)F)c(CO)c(C(C)C)n1,,
"3-O-(1-Benzylpyrrolidin-3-yl) 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate",DFWOMDUVXAUTRY-UHFFFAOYSA-N,"InChI=1S/C27H27N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15-16H2,1-3H3",91992444,Cc1c(c(c2cccc(c2)N(=O)=O)c(c(C)n1)C(=O)OC1CCN(Cc2ccccc2)C1)C(=O)OC,,
4-{phenyl[4-(3-phenylprop-2-en-1-yl)piperazin-1-yl]methyl}phenol,UQMAKWWGLMGUQQ-JXMROGBWSA-N,"InChI=1S/C26H28N2O/c29-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)28-20-18-27(19-21-28)17-7-10-22-8-3-1-4-9-22/h1-16,26,29H,17-21H2/b10-7+",91994288,c1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)O,,
Promethazine N-glucuronide,ABNKYMDJQOWLOF-UHFFFAOYSA-O,"InChI=1S/C23H28N2O6S/c1-13(25(2,3)22-20(28)18(26)19(27)21(31-22)23(29)30)12-24-14-8-4-6-10-16(14)32-17-11-7-5-9-15(17)24/h4-11,13,18-22,26-28H,12H2,1-3H3/p+1",92023828,CC(CN1c2ccccc2Sc2ccccc12)[N+](C)(C)C1C(C(C(C(C(=O)O)O1)O)O)O,,
4-Amino-3-hydroxypyridine Sulfate,UHYGMFPQJLJNNE-UHFFFAOYSA-N,"InChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)",92043695,c1c[nH]cc(c1=N)OS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",ZFNLYKVTHNLKNZ-BFZHNPFYSA-N,"InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1",92131856,C(CC(=O)c1ccc(cc1)F)CN1CCC(CC1)(c1ccc(cc1)Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid",UJTOVSZPBVTOMC-VDQYPUQXSA-N,"InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1",92132084,c1ccc(c(c1)C(=Nc1ncc(N(=O)=O)s1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
zinc4556587,HSIBGVUMFOSJPD-NPPSGXECSA-N,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m0/s1",92223505,CC[C@@H]1C[C@H]2C[C@@H]3c4c(CCN(C2)[C@H]13)c1cc(ccc1[nH]4)OC,,
Dechloroethyl cyclophosphamide,DZKGMGPLDJOVCX-LLVKDONJSA-N,"InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)/t11-/m1/s1",92254917,C1CN[P@](=O)(NCCCl)OC1,,
"(S)-(-)-Mexiletine, p-hydroxyl",YWOSWRCXWBDSRQ-VIFPVBQESA-N,"InChI=1S/C11H17NO2/c1-7-4-10(13)5-8(2)11(7)14-6-9(3)12/h4-5,9,13H,6,12H2,1-3H3/t9-/m0/s1",92288857,Cc1cc(cc(C)c1OC[C@H](C)N)O,,
"(R)-(-)-Mexiletine, 2-hydroxymethyl",XMJYSMLLWRQQAE-SECBINFHSA-N,"InChI=1S/C11H17NO2/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12/h3-5,9,13H,6-7,12H2,1-2H3/t9-/m1/s1",92288928,Cc1cccc(CO)c1OC[C@@H](C)N,,
"(R)-(-)-Mexiletine, N-hydroxy",ABMUWCMGKRQAIK-SNVBAGLBSA-N,"InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m1/s1",92288929,Cc1cccc(C)c1OC[C@@H](C)NO,,
"(S)-(-)-Mexiletine, N-hydroxy",ABMUWCMGKRQAIK-JTQLQIEISA-N,"InChI=1S/C11H17NO2/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13/h4-6,10,12-13H,7H2,1-3H3/t10-/m0/s1",92288930,Cc1cccc(C)c1OC[C@H](C)NO,,
zinc33952402,APSJUNFBAXIXLK-GFCCVEGCSA-N,"InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1",92973650,Cc1ccc(cc1)C(=O)[C@@H](C)N1CCCC1,,
zinc33952517,NIYQOTCYXGXMPI-SNVBAGLBSA-N,"InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m1/s1",92973653,C[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1,,
N_DEISOPROPYLATION,XJWXVDJGNOHFLR-LLVKDONJSA-N,"InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3/t11-/m1/s1",92978216,COCCc1ccc(cc1)OC[C@@H](CN)O,,
zinc36377943,VOVIALXJUBGFJZ-CMVRJZLVSA-N,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18+,20+,21+,22+,23-,24-,25+/m0/s1",93233157,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](C[C@]3(C)[C@]2(C(=O)CO)O1)O,,
zinc38309998,XWLXKKNPFMNSFA-SRIRLJBESA-N,"InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18-,19+,20-,21-,23-/m0/s1",93476683,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](C[C@H](CC(=O)O)O)O)[C@@H]12,,
Zileuton sulfoxide,KWEAXQJUQDQMNY-ISJKBYAMSA-N,"InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)/t7-,17?/m0/s1",95162932,C[C@@H](c1cc2ccccc2s1=O)N(C(=N)O)O,,
Warfarin 7-O-glucuronide,HGQPQZDYDCOEEI-YOECQAABSA-N,"InChI=1S/C25H24O11/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32)/t15-,19-,20-,21+,22-,25+/m0/s1",96364756,CC(=O)C[C@@H](c1ccccc1)c1c(c2ccc(cc2oc1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
schembl17043265,NXNPGAAZKYDOPW-AWEZNQCLSA-N,"InChI=1S/C15H21NO/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1",96365834,CC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1,,
Ascorbic acid-2-sulfate,XDBMXUKHMOFBPJ-VVJJHMBFSA-N,"InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4-/m1/s1",98048983,C([C@H]([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O,,
ortho-hydroxyrosiglitazone,KQXWMUFVDAFGPU-UHFFFAOYSA-N,"InChI=1S/C18H19N3O4S/c1-21(16-14(22)3-2-8-19-16)9-10-25-13-6-4-12(5-7-13)11-15-17(23)20-18(24)26-15/h2-8,15,22H,9-11H2,1H3,(H,20,23,24)",100995317,CN(CCOc1ccc(cc1)CC1C(=NC(=O)S1)O)c1c(cccn1)O,,
6-hydroxy-ecabapide,HHTJYUYIEQTITM-UHFFFAOYSA-N,"InChI=1S/C20H25N3O5/c1-21-20(26)15-11-14(5-6-16(15)24)23-12-19(25)22-9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-11,23-24H,8-9,12H2,1-3H3,(H,21,26)(H,22,25)",101013560,CN=C(c1cc(ccc1O)NCC(=NCCc1ccc(c(c1)OC)OC)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid",XXKSYIHWRBBHIC-JLERCCTOSA-N,"InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14?/m0/s1",101061009,CCCC(CCC)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-Chloro-5-methyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1H-pyrazole-4-carboxamide",ACFDYUIMXVOAJX-UHFFFAOYSA-N,"InChI=1S/C16H18ClN3O2/c1-8-12(14(17)20-19-8)15(21)18-11-7-5-6-10-13(11)9(2)22-16(10,3)4/h5-7,9H,1-4H3,(H,18,21)(H,19,20)",101086897,Cc1c(c(Cl)n[nH]1)C(=Nc1cccc2c1C(C)OC2(C)C)O,,
linoleyl O-glucuronide,UJWQBQZVFWQUPX-WOIPLQSNSA-N,"InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-/t19-,20-,21+,22-,24+/m0/s1",101105916,CCCCC/C=C\C/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-Fluoro-4-hydroxycisapride,JXFYESHHMRUHOT-SIKLNZKXSA-N,"InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t19-,22+/m0/s1",101124816,COc1cc(c(cc1C(=N[C@H]1CCN(CCCOc2ccc(c(c2)F)O)C[C@H]1OC)O)Cl)N,,
4-Fluoro-2- hydroxycisapride,FNNZAZYOQRBQAC-PGRDOPGGSA-N,"InChI=1S/C23H29ClFN3O5/c1-31-21-12-17(26)16(24)11-15(21)23(30)27-18-6-8-28(13-22(18)32-2)7-3-9-33-20-5-4-14(25)10-19(20)29/h4-5,10-12,18,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t18-,22+/m0/s1",101124818,COc1cc(c(cc1C(=N[C@H]1CCN(CCCOc2ccc(cc2O)F)C[C@H]1OC)O)Cl)N,,
7-oxo-bexarotene,ZODXGLWZRPTBIM-UHFFFAOYSA-N,"InChI=1S/C24H26O3/c1-14-11-20-19(23(3,4)13-21(25)24(20,5)6)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12H,2,13H2,1,3-6H3,(H,26,27)",101142042,Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CC(=O)C2(C)C,,
7-oxo-bexarotene,XLMHAABXFLIUNQ-UHFFFAOYSA-N,"InChI=1S/C24H26O3/c1-14-11-19-20(24(5,6)21(25)13-23(19,3)4)12-18(14)15(2)16-7-9-17(10-8-16)22(26)27/h7-12H,2,13H2,1,3-6H3,(H,26,27)",101142043,Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)C(=O)CC2(C)C,,
4-Fluoro-2-hydroxycisapride,FNNZAZYOQRBQAC-UHFFFAOYSA-N,"InChI=1S/C23H29ClFN3O5/c1-31-21-12-17(26)16(24)11-15(21)23(30)27-18-6-8-28(13-22(18)32-2)7-3-9-33-20-5-4-14(25)10-19(20)29/h4-5,10-12,18,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)",101146906,COc1cc(c(cc1C(=NC1CCN(CCCOc2ccc(cc2O)F)CC1OC)O)Cl)N,,
3-Fluoro-4-hydroxycisapride,JXFYESHHMRUHOT-UHFFFAOYSA-N,"InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)",101146908,COc1cc(c(cc1C(=NC1CCN(CCCOc2ccc(c(c2)F)O)CC1OC)O)Cl)N,,
"4-(trifluoromethyl)-7-[2,5-bis(trifluoromethyl)benzyloxy]coumarin",PCBGILKQGDYJAY-UHFFFAOYSA-N,"InChI=1S/C19H9F9O3/c20-17(21,22)10-1-4-13(18(23,24)25)9(5-10)8-30-11-2-3-12-14(19(26,27)28)7-16(29)31-15(12)6-11/h1-7H,8H2",101149749,c1cc(c(cc1C(F)(F)F)COc1ccc2c(cc(=O)oc2c1)C(F)(F)F)C(F)(F)F,,
3-Phenyl-7-(1-methyl-2-hydroxyethoxy)-4H-1-benzopyran-4-one,MGBMXLMPUFBMPC-UHFFFAOYSA-N,"InChI=1S/C18H16O4/c1-12(10-19)22-14-7-8-15-17(9-14)21-11-16(18(15)20)13-5-3-2-4-6-13/h2-9,11-12,19H,10H2,1H3",101159250,CC(CO)Oc1ccc2c(c1)occ(c1ccccc1)c2=O,,
"(13alpha)-3-methoxy-estra-1,3,5(10)-triene-17alpha-ol",ULAADVBNYHGIBP-UJWQCDCRSA-N,"InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1",101235253,C[C@@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@H]2O)OC,,
"4-[(3,4-Dichlorobenzoyl)amino]-5-[3-hydroxypropyl(pentyl)amino]-5-oxopentanoic acid",JBHQLPRGRQWTME-UHFFFAOYSA-N,"InChI=1S/C20H28Cl2N2O5/c1-2-3-4-10-24(11-5-12-25)20(29)17(8-9-18(26)27)23-19(28)14-6-7-15(21)16(22)13-14/h6-7,13,17,25H,2-5,8-12H2,1H3,(H,23,28)(H,26,27)",101235750,CCCCCN(CCCO)C(=O)C(CCC(=O)O)N=C(c1ccc(c(c1)Cl)Cl)O,,
Thalifendine,GLYPKDKODVRYGP-UHFFFAOYSA-O,"InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1",101280927,COC1=CC=c2cc3c4cc5c(cc4CC[n+]3cc2C1=O)OCO5,,
Aflatoxin Q1 ,GYNOTJLCULOEIM-VYNLQGFGSA-N,"InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7?,17+/m0/s1",101288447,COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1C(CC(=O)c1c(=O)o2)O,,
"4-[(s)-alpha-(trichloromethyl)-4-methoxybenzyl]-1,2-benzenediol",CFAVOGVJXCIQLR-AWEZNQCLSA-N,"InChI=1S/C15H13Cl3O3/c1-21-11-5-2-9(3-6-11)14(15(16,17)18)10-4-7-12(19)13(20)8-10/h2-8,14,19-20H,1H3/t14-/m0/s1",101363929,COc1ccc(cc1)[C@@H](c1ccc(c(c1)O)O)C(Cl)(Cl)Cl,,
thymol O-glucuronide,ADQJSAVCKZSGMK-JHZZJYKESA-N,"InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1",101461902,CC(C)c1ccc(C)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
tetranor-(+)-s-145,DYXPIXIKDXPQPD-DSPQJCBJSA-N,"InChI=1S/C16H21NO4S/c18-15(19)9-8-14-11-6-7-12(10-11)16(14)17-22(20,21)13-4-2-1-3-5-13/h1-5,11-12,14,16-17H,6-10H2,(H,18,19)/t11-,12+,14+,16+/m1/s1",101592321,c1ccc(cc1)S(=O)(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CCC(=O)O,,
Oxodipine(m1),JSUCRNLHBXXKQA-UHFFFAOYSA-N,"InChI=1S/C19H19NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8H,5,9H2,1-4H3",101592396,CCOC(=O)c1c(C)nc(C)c(c1c1cccc2c1OCO2)C(=O)OC,,
Oxodipine(m2),VJQFAXXCTZFDFM-UHFFFAOYSA-N,"InChI=1S/C18H17NO6/c1-4-23-18(22)14-10(3)19-9(2)13(17(20)21)15(14)11-6-5-7-12-16(11)25-8-24-12/h5-7H,4,8H2,1-3H3,(H,20,21)",101592397,CCOC(=O)c1c(C)nc(C)c(c1c1cccc2c1OCO2)C(=O)O,,
Terbutrynsulfoxide,LMUNBZZRYCNYLJ-UHFFFAOYSA-N,"InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15)",101593708,CCN=c1nc([nH]c(n1)S(=O)C)NC(C)(C)C,,
"(3z)-5-[(1alpha,4alpha)-3beta-[(phenylsulfonyl)amino]bicyclo[2.2.1]heptan-2alpha-yl]-3-pentenoic acid",IBHYMKYJWOYNMU-KHECKTLASA-N,"InChI=1S/C18H23NO4S/c20-17(21)9-5-4-8-16-13-10-11-14(12-13)18(16)19-24(22,23)15-6-2-1-3-7-15/h1-7,13-14,16,18-19H,8-12H2,(H,20,21)/b5-4-/t13-,14+,16+,18+/m1/s1",101619702,c1ccc(cc1)S(=O)(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C/C=C\CC(=O)O,,
Hesperetin 3p-O-glucuronide,PJAUEKWZQWLQSU-ZQUMRXHJSA-N,"InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17-,18-,19+,20-,22+/m0/s1",101644602,COc1ccc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O,,
"(2S,3S,4S,5R)-6-[2,6-Di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",JZSJIASBMOIIKI-ODEDACCXSA-N,"InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18?/m0/s1",101649830,CC(C)c1cccc(C(C)C)c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid",OCSNDZGMSQTRGL-ODEDACCXSA-N,"InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13-,14+,16-,18?/m0/s1",101649831,CC(C)c1cc(cc(C(C)C)c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"1-[[(Pyridin-4-yl)amino][(1,2,2-trimethylpropyl)amino]methylene]urea",RREAIWVAEAJVOQ-UHFFFAOYSA-N,"InChI=1S/C13H21N5O/c1-9(13(2,3)4)16-12(18-11(14)19)17-10-5-7-15-8-6-10/h5-9H,1-4H3,(H4,14,15,16,17,18,19)",101649858,CC(C(C)(C)C)N=C(N=c1cc[nH]cc1)NC(=N)O,,
"N,N-Dimethyl-5-[2-(trifluoromethyl)phenothiazin-10-yl]pentan-1-amine oxide",NBPRPUCNHGYVEJ-UHFFFAOYSA-N,"InChI=1S/C20H23F3N2OS/c1-25(2,26)13-7-3-6-12-24-16-8-4-5-9-18(16)27-19-11-10-15(14-17(19)24)20(21,22)23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3",101650225,CN(=O)(C)CCCCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F,,
"N,N-Dimethyl-5-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]pentan-1-amine",GRTMVBFSTRAPKU-UHFFFAOYSA-N,"InChI=1S/C20H23F3N2OS/c1-24(2)12-6-3-7-13-25-16-8-4-5-9-18(16)27(26)19-11-10-15(14-17(19)25)20(21,22)23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3",101650227,CN(C)CCCCCN1c2ccccc2S(=O)c2ccc(cc12)C(F)(F)F,,
15-O-Desmethyltacrolimus,ZQRSWRVAAABQEF-XFIJPYNGSA-N,"InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-35(48)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39+,43+/m0/s1",101656646,C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)OC)O,,
Quinotolast N-glucuronide,ZRRIOSTWOXCBKN-ARNOYJHMSA-N,"InChI=1S/C23H20N6O10/c30-15-16(31)18(21(35)36)38-22(17(15)32)39-29-26-23(25-27-29)24-19(33)12-10-14(37-11-6-2-1-3-7-11)13-8-4-5-9-28(13)20(12)34/h1-10,15-18,22,30-32H,(H,35,36)(H,24,26,33)/t15-,16-,17+,18-,22-/m0/s1",101661861,c1ccc(cc1)Oc1cc(C(=O)N=c2nnn([nH]2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(=O)n2ccccc12,,
N-demethylencainide,QLMVRMLCNYDKJN-UHFFFAOYNA-N,"InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)/t18-/m0/s1",101663689,COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@@H]1CCCCN1,,
2-Sulfoxymethylfuran,ARHBKANMCICMIT-UHFFFAOYSA-N,"InChI=1S/C5H6O5S/c6-11(7,8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,6,7,8)",101669210,c1cc(COS(=O)(=O)O)oc1,,
Teniposide catechol ,HFNGFXBXLSRAKX-KHIFWGIGSA-N,"InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1",101670240,COc1cc(cc(c1O)O)[C@@H]1c2cc3c(cc2[C@H]([C@H]2COC(=O)[C@H]12)O[C@H]1[C@@H]([C@H]([C@H]2[C@@H](CO[C@@H](c4cccs4)O2)O1)O)O)OCO3,,
6-Hydroxubufuralol,JSCCUEPMAIGYSD-UHFFFAOYSA-N,"InChI=1S/C16H23NO3/c1-5-11-12(18)7-6-10-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3",101674387,CCc1c(ccc2cc(C(CNC(C)(C)C)O)oc12)O,,
uroporphyrin,MHLUUZPKDGLLIA-UHFFFAOYSA-N,"InChI=1S/C40H44N4O17/c45-30(46)5-1-16-21(10-35(55)56)28-15-26-18(3-7-32(49)50)23(12-37(59)60)39(43-26)40(61)38-19(4-8-33(51)52)22(11-36(57)58)29(44-38)14-25-17(2-6-31(47)48)20(9-34(53)54)27(42-25)13-24(16)41-28/h40-44,61H,1-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)",101695106,C(CC(=O)O)c1c(CC(=O)O)c2Cc3c(CCC(=O)O)c(CC(=O)O)c(C(c4c(CCC(=O)O)c(CC(=O)O)c(Cc5c(CCC(=O)O)c(CC(=O)O)c(Cc1[nH]2)[nH]5)[nH]4)O)[nH]3,,
7-HETE,RXLAEFPIBOZBTL-UNXCDKAXSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13-,17-14-",101925465,CCCCC/C=C\C/C=C\C/C=C\C(/C=C\CCCC(=O)O)O,,
Pyributicarb metabolite 1,NXGVDGXPNJOHIJ-UHFFFAOYSA-N,"InChI=1S/C17H20N2O2S/c1-17(2,3)12-7-5-8-13(11-12)21-16(22)19(4)14-9-6-10-15(20)18-14/h5-11H,1-4H3,(H,18,20)",101930793,CC(C)(C)c1cccc(c1)OC(=S)N(C)c1cccc(n1)O,,
M1,LIDZWACDVHJFLD-UHFFFAOYSA-N,"InChI=1S/C25H28N6O3/c1-16(32)6-11-22-26-25(13-12-19(33)14-25)24(34)31(22)15-17-7-9-18(10-8-17)20-4-2-3-5-21(20)23-27-29-30-28-23/h2-5,7-10,16,19,32-33H,6,11-15H2,1H3,(H,27,28,29,30)",101944491,CC(CCC1=NC2(CCC(C2)O)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)O,,
M7,SGLAKMDXJPVHBY-UHFFFAOYSA-N,"InChI=1S/C25H28N6O2/c1-2-3-8-22-26-25(14-13-19(32)15-25)24(33)31(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)23-27-29-30-28-23/h4-7,9-12,19,32H,2-3,8,13-16H2,1H3,(H,27,28,29,30)",101944494,CCCCC1=NC2(CCC(C2)O)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,,
5-Hydroxy-aceclofenac,IUSFDHLZHGPYRJ-UHFFFAOYSA-N,"InChI=1S/C16H13Cl2NO5/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(20)6-9(13)7-15(23)24-8-14(21)22/h1-6,19-20H,7-8H2,(H,21,22)",101998321,c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)OCC(=O)O)O)Cl,,
(1S)-trans-Cyfluthrin,QQODLKZGRKWIFG-BEHPGTHXSA-N,"InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18?,20+/m0/s1",101998811,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1ccc(c(c1)Oc1ccccc1)F,,
7-[(5-Hydroxyhexyl)oxy]coumarin,OVXORBKWNHNDMG-UHFFFAOYSA-N,"InChI=1S/C15H18O4/c1-11(16)4-2-3-9-18-13-7-5-12-6-8-15(17)19-14(12)10-13/h5-8,10-11,16H,2-4,9H2,1H3",102005165,CC(CCCCOc1ccc2ccc(=O)oc2c1)O,,
7-[(4-Hydroxyhexyl)oxy]coumarin,NOWFXPJMBCMECA-UHFFFAOYSA-N,"InChI=1S/C15H18O4/c1-2-12(16)4-3-9-18-13-7-5-11-6-8-15(17)19-14(11)10-13/h5-8,10,12,16H,2-4,9H2,1H3",102005166,CCC(CCCOc1ccc2ccc(=O)oc2c1)O,,
7-[(3-Hydroxyhexyl)oxy]coumarin,MODGDTPZSCZGEO-UHFFFAOYSA-N,"InChI=1S/C15H18O4/c1-2-3-12(16)8-9-18-13-6-4-11-5-7-15(17)19-14(11)10-13/h4-7,10,12,16H,2-3,8-9H2,1H3",102005167,CCCC(CCOc1ccc2ccc(=O)oc2c1)O,,
"3-(furan-2-ylmethyl)-1,7,8-trimethylpurine-2,6-dione",VACPENDPPYPFPY-UHFFFAOYSA-N,"InChI=1S/C13H14N4O3/c1-8-14-11-10(15(8)2)12(18)16(3)13(19)17(11)7-9-5-4-6-20-9/h4-6H,7H2,1-3H3",102123094,Cc1nc2c(c(=O)n(C)c(=O)n2Cc2ccco2)n1C,,
"3-(cyclohexylmethyl)-1,7,8-trimethylpurine-2,6-dione",ARGFHYICTJBMFD-UHFFFAOYSA-N,"InChI=1S/C15H22N4O2/c1-10-16-13-12(17(10)2)14(20)18(3)15(21)19(13)9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3",102123104,Cc1nc2c(c(=O)n(C)c(=O)n2CC2CCCCC2)n1C,,
"[6,7-Dihydroxy-2-(4-hydroxyphenyl)benzo[b]thiophene-3-yl][4-(2-piperidinoethoxy)phenyl]methanone",CKWWJQCMSWDCDG-UHFFFAOYSA-N,"InChI=1S/C28H27NO5S/c30-20-8-4-19(5-9-20)27-24(22-12-13-23(31)26(33)28(22)35-27)25(32)18-6-10-21(11-7-18)34-17-16-29-14-2-1-3-15-29/h4-13,30-31,33H,1-3,14-17H2",102197542,C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(c(c2sc1c1ccc(cc1)O)O)O,,
Thienorphine,WTGSHWLSWVFVAH-HRHGHGIZSA-N,"InChI=1S/C31H39NO4S/c1-28(34,10-9-21-4-3-15-37-21)23-17-29-11-12-31(23,35-2)27-30(29)13-14-32(18-19-5-6-19)24(29)16-20-7-8-22(33)26(36-27)25(20)30/h3-4,7-8,15,19,23-24,27,33-34H,5-6,9-14,16-18H2,1-2H3/t23?,24-,27?,28-,29+,30+,31-/m1/s1",102212421,C[C@@](CCc1cccs1)(C1C[C@@]23CC[C@@]1(C1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O)OC)O,,
9-HETE,KATOYYZUTNAWSA-ZMTMACIGSA-N,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14-",102242663,CCCCC/C=C\C/C=C\CC(/C=C\C=C/CCCC(=O)O)O,,
"(3As,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione",HXAWRAUHOFHYIX-JPYJTQIMSA-N,"InChI=1S/C23H30N4O3S/c28-21-18-8-3-4-10-23(18,30)22(29)27(21)12-6-5-11-25-13-15-26(16-14-25)20-17-7-1-2-9-19(17)31-24-20/h1-2,7,9,18,30H,3-6,8,10-16H2/t18-,23+/m1/s1",102254148,c1ccc2c(c1)c(ns2)N1CCN(CCCCN2C(=O)[C@H]3CCCC[C@]3(C2=O)O)CC1,,
"3', 5'-Dihydrodiol",MRCKOKWQDZYFLT-IHHACARCSA-N,"InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1",102329665,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(C2=CC([C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12)O)O,,
"7-Hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one",OLMHRSLUDJARDO-UHFFFAOYSA-N,"InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)11-7-8-21-17(16(11)19-15)20-14-4-2-1-3-12(14)18(21)23/h1-6,9,19,22H,7-8H2",102351043,c1ccc2c(c1)c(=O)n1CCc3c4cc(ccc4[nH]c3c1n2)O,,
Prechrysophanol O-glucuronide,ZRZIXMBLBGOIRG-OMJXQOQOSA-N,"InChI=1S/C21H24O9/c1-8-4-10-6-9-2-3-11(22)7-12(9)15(23)14(10)13(5-8)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-6,11,16-19,21-26H,2-3,7H2,1H3,(H,27,28)/t11-,16+,17+,18-,19+,21-/m1/s1",102517602,Cc1cc2cc3CC[C@H](Cc3c(c2c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
(11R)-11-hydroperoxylinoleic acid,PLWDMWAXENHPLY-LILDEJAOSA-N,"InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m1/s1",102518369,CCCCC/C=C\[C@H](/C=C\CCCCCCCC(=O)O)OO,,
7-Hydroxytacrine,XEUVIAIVRAPEEH-UHFFFAOYSA-N,"InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h3,5,7,16H,1-2,4,6H2,(H2,14,15)",115008035,C1CCc2c(C1)c(c1cccc(c1n2)O)N,,
"N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide",JKKUHHGGROMBJG-UHFFFAOYSA-N,"InChI=1S/C12H15NO4/c1-16-10-4-3-9(7-11(10)17-2)5-6-13-12(15)8-14/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)",117563617,COc1ccc(CCNC(=O)C=O)cc1OC,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoyl]oxyoxane-2-carboxylic acid",ZSTBSABHKHAHNU-CTNWFZKLSA-N,"InChI=1S/C23H20F3N3O10S/c24-23(25,26)15-9-14(29(28-15)12-5-7-13(8-6-12)40(27,36)37)10-1-3-11(4-2-10)21(35)39-22-18(32)16(30)17(31)19(38-22)20(33)34/h1-9,16-19,22,30-32H,(H,33,34)(H2,27,36,37)/t16-,17-,18+,19-,22?/m0/s1",118753620,c1cc(ccc1c1cc(C(F)(F)F)nn1c1ccc(cc1)S(=O)(=O)N)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid",JPXPPUOCSLMCHK-UHFFFAOYSA-N,"InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)",173322,CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC)C(=O)O,"5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid",
N2-Hydroxy-PhIP-N2-glucuronide,YZOJGZCDCRPMLU-GLRLOKQVSA-N,"InChI=1S/C19H20N4O7/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-30-18-14(26)12(24)13(25)15(29-18)17(27)28/h2-8,12-15,18,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,18-/m0/s1",121230711,Cn1c2cc(cnc2nc1NO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
"(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide",SQCJGICLIMLWFB-UGJKXSETSA-N,"InChI=1S/C38H50N6O6/c1-38(2,23-45)43-37(50)32-19-26-13-6-7-14-27(26)21-44(32)22-33(46)30(18-24-10-4-3-5-11-24)41-36(49)31(20-34(39)47)42-35(48)29-17-16-25-12-8-9-15-28(25)40-29/h3-5,8-12,15-17,26-27,30-33,45-46H,6-7,13-14,18-23H2,1-2H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t26-,27+,30-,31-,32-,33+/m0/s1",122197282,CC(C)(CO)N=C([C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid",SMUUTIXQVTUCJD-YKCLCNASSA-N,"InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,13,16-19,21-22,24-26H,8H2,(H,27,28)/t13?,16-,17-,18+,19-,21?/m0/s1",122421244,c1cc(ccc1C1COc2cc(ccc2C1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
Diphenol glucuronide,ICPYZFZFSLTYID-GPTQDWHKSA-N,"InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1",124202060,c1ccc(c(c1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O,,
Dihyroxy-1H-indole glucuronide I,IAHCDPVIVIKDFJ-DIACKHNESA-N,"InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1",124202061,c1c[nH]c2cc(c(cc12)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O,,
"5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide",VZGJAVFCUBLIJF-ZOQSEFCISA-N,"InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9?,13-,14-,15+,16-,18+/m1/s1",124202064,COc1ccc(CC2CCC(=O)O2)cc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O,,
"4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide",NLJOFAILECLFIF-UHFFFAOYSA-N,"InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2",124202069,C(CC(=O)OCOC1C(C(C(C(C(O)O)O1)O)O)O)C(Cc1cc(cc(c1)O)O)O,,
"5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide",VQHXMQYHVVQQFP-CXWHQSFFSA-N,"InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1",124202080,C1CC(=O)OC1Cc1cc(c(c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
trans-Isoeugenol-O-glucuronide,HBQGHTRBYUFZLV-MIJQFFSFSA-N,"InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+/t11-,12-,13+,14-,16?/m0/s1",124202102,C/C=C/c1ccc(c(c1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Sinapinic acid-O-glucuronide isomer,YAIVMBWMHPRYKU-VKAIBYOUSA-N,"InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1",124202107,COc1cc(/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)cc(c1O)OC,,
Indole-3-acetic-acid-O-glucuronide,BPTLUNCVRGWZSW-JHZZJYKESA-N,"InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1",124202110,c1ccc2c(c1)c(CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c[nH]2,,
Dehydroxyzyleuton,CKVDCQYUEYONIA-ZETCQYMHSA-N,"InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)/t7-/m0/s1",124389532,C[C@@H](c1cc2ccccc2s1)NC(=N)O,,
5-Hydroxy-fluvastatin,YCXJQQVRCVXLTP-CLFQVBOOSA-N,"InChI=1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1",124518231,CC(C)n1c2ccc(cc2c(c2ccc(cc2)F)c1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)O,,
cp_122_721,ZIWFCOIGUNPHPM-MJGOQNOKSA-N,"InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19+/m1/s1",124559876,COc1ccc(cc1CN[C@@H]1CCCN[C@H]1c1ccccc1)OC(F)(F)F,,
N-Desmethylrosuvastatin,DJUKMHIJCDJSIJ-FHQWLQQXSA-N,"InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m0/s1",124653453,CC(C)c1c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)c(c2ccc(cc2)F)nc(n1)NS(=O)(=O)C,,
androstenedione,AEMFNILZOJDQLW-LHHMMCJZSA-N,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15+,16-,18+,19+/m1/s1",124905398,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21,,
6alpha-Hydroxypaclitaxel ,NDCWHEDPSFRTDA-ZYWDROJESA-N,"InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36+,37-,39+,40-,45-,46+,47+/m0/s1",125121557,CC1=C2[C@H](C(=O)[C@@]3(C)[C@@H]([C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1[C@H]([C@@H]3O)O)OC(=O)C)OC(=O)C,,
Hydroxymethyl Voriconazole,BGPPSFHHAYWTMX-LRDDRELGSA-N,"InChI=1S/C16H14F3N5O2/c17-10-1-2-11(13(18)3-10)16(26,6-24-9-21-8-23-24)12(5-25)15-14(19)4-20-7-22-15/h1-4,7-9,12,25-26H,5-6H2/t12-,16-/m0/s1",125264509,c1cc(c(cc1F)F)[C@@](Cn1cncn1)([C@@H](CO)c1c(cncn1)F)O,,
hyocholic acid 24-O-glucuronide,XPBXRQXFXJGCIA-RAJUUOCTSA-N,"InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1",126843482,C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@H]([C@H]3O)O)O,,
Estrone 4-O-glucuronide,XSEHSKUBWMKIFT-ATASCAFHSA-N,"InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1",129011097,C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CCC2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"5-chloro-N-ethyl-4-hydroxy-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",PRSDPSUTNKQSOJ-UHFFFAOYSA-N,"InChI=1S/C18H15ClN2O3/c1-2-21(11-7-4-3-5-8-11)18(24)15-16(22)14-12(19)9-6-10-13(14)20-17(15)23/h3-10H,2H2,1H3,(H2,20,22,23)",129041023,CCN(c1ccccc1)C(=O)c1c(c2c(cccc2nc1O)Cl)O,,
"(2S,3S,4S,5R)-6-[1-(9H-Carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",PUVQFGCELBOSRN-VWRHRJFVSA-N,"InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30?/m0/s1",129627137,COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
fenchone metabo5,XYQIHUFLAHGMEY-UHFFFAOYSA-N,"InChI=1S/C10H16O2/c1-8(2)7(11)9(3)4-5-10(8,12)6-9/h12H,4-6H2,1-3H3",129636129,CC1(C)C(=O)C2(C)CCC1(C2)O,,
3-Caren-10-ol,BLWHTASVUYWISZ-BDAKNGLRSA-N,"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m1/s1",129775894,CC1(C)[C@@H]2CC=C(C[C@H]12)CO,,
5-hydroxy-KR-33028,WMUOGLNRYQAYQF-UHFFFAOYSA-N,"InChI=1S/C11H8N4O2S/c12-4-6-5-3-9(10(17)15-11(13)14)18-8(5)2-1-7(6)16/h1-3,16H,(H4,13,14,15,17)",129825166,c1cc2c(cc(C(=O)NC(=N)N)s2)c(C#N)c1O,,
7-hydroxy-KR-33028,RGCBBPXCMGQQDS-UHFFFAOYSA-N,"InChI=1S/C11H8N4O2S/c12-4-5-1-2-7(16)9-6(5)3-8(18-9)10(17)15-11(13)14/h1-3,16H,(H4,13,14,15,17)",129825212,c1cc(c2c(cc(C(=O)NC(=N)N)s2)c1C#N)O,,
N-hydroxy-benzidine O-acetyl,VFVUONTVQXSSGF-UHFFFAOYSA-N,"InChI=1S/C14H14N2O2/c1-10(17)18-16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9,16H,15H2,1H3",129827299,CC(=O)ONc1ccc(cc1)c1ccc(cc1)N,,
2-(glutathion-S-yl)-3-(4-nitrophenyl)propanoic acid,TUKINTUYICBBAJ-RFHHWMCGSA-N,"InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/t12-,13-,14?/m0/s1",129847590,c1cc(ccc1CC(C(=O)O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O,,
M23OH,VKRWZFFYDXRJLG-UHFFFAOYSA-N,"InChI=1S/C10H14N4O/c1-2-3-4-7-5-9(11)14-10(13-7)8(15)6-12-14/h5-6,15H,2-4,11H2,1H3",130019492,CCCCc1cc(N)n2c(c(cn2)O)n1,,
4-Hydroxy-alpha-thujone,QCIUNUUHBWFYTD-JEZHCXPESA-N,"InChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9+,10+/m1/s1",130754406,CC(C)[C@]12C[C@@H]2[C@@](C)(C(=O)C1)O,,
7-Hydroxy-beta-thujone,BWIMEHVFTVSHCC-NYNCVSEMSA-N,"InChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7+,10+/m0/s1",130754407,C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)O,7-hydroxy-isothujone,
8-hydroxycamphor,DJQYBVLXBVJHMU-ZRJGNOHYSA-N,"InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7?,10-/m0/s1",130813327,CC1(C)[C@H]2CC(=O)[C@]1(C)CC2O,,
Doxepin N-glucuronide,HIWVLLQQFXUDIX-GZTJUZNOSA-O,"InChI=1S/C25H29NO7/c1-26(2,24-22(29)20(27)21(28)23(33-24)25(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-24,27-29H,7,13-14H2,1-2H3/p+1/b17-11+",131637124,C[N+](C)(CC/C=C/1\c2ccccc2COc2ccccc12)C1C(C(C(C(C(=O)O)O1)O)O)O,,
M-3,RXMRJLACDJCPSK-CXLZCUPKSA-N,"InChI=1S/C24H34O5/c1-13-10-17-18-7-9-24(14(2)25,29-15(3)26)22(18,4)8-6-19(17)23(5)20(13)11-16(27)12-21(23)28/h11,13,17-19,21,28H,6-10,12H2,1-5H3/t13-,17-,18-,19-,21?,22-,23+,24-/m0/s1",131699380,C[C@H]1C[C@H]2[C@@H]3CC[C@](C(=O)C)([C@@]3(C)CC[C@@H]2[C@]2(C)C1=CC(=O)CC2O)OC(=O)C,,
Ticlopidine S-oxide,SSVDYGNPKZJQKO-UHFFFAOYSA-N,"InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-18(14)17/h1-4,6,8H,5,7,9-10H2",131750720,c1ccc(c(c1)CN1CCc2c(ccs2=O)C1)Cl,,
2-Hydroxy-chlorpropamide,QRXRPQPWKRLTQX-UHFFFAOYSA-N,"InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)9-4-3-7(11)6-8(9)14/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)",131750723,CCCN=C(NS(=O)(=O)c1ccc(cc1O)Cl)O,,
3-Hydroxy-chlorpropamide,RXFPYNAVFFDUJE-UHFFFAOYSA-N,"InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)",131750724,CCCN=C(NS(=O)(=O)c1ccc(c(c1)O)Cl)O,,
7-Hydroxy-gliclazide,JMHDCYDSYHLATB-UHFFFAOYSA-N,"InChI=1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)",131750725,Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2CC(CC2C1)O)O,,
6-Hydroxy-fluvastatin,WSYBZSUCJJHTIP-CLFQVBOOSA-N,"InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1",131750726,CC(C)n1c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)c(c2ccc(cc2)F)c2ccc(cc12)O,,
N-Deisopropyl-fluvastatin,POFAWBXODXSMNI-IGXNXKSNSA-N,"InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1",131750727,c1ccc2c(c1)c(c1ccc(cc1)F)c(/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)[nH]2,,
"(2R,3S,4R,5R,6S)-6-[(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",XEIKLAKHCVSUMR-CAHRZYSUSA-N,"InChI=1S/C26H34O9/c1-14(9-11-17-16(3)10-12-18(27)26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-9,11,13,20-23,25,29-31H,10,12H2,1-5H3,(H,32,33)/b8-6+,11-9+,14-7-,15-13+/t20-,21+,22-,23-,25-/m1/s1",131769834,C/C(=C/C=C/C(=C/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C(=O)O)O1)O)O)O)/C)/C=C/C1=C(C)CCC(=O)C1(C)C,,
Ketotifen N-glucuronide,WLTPAELNPGRIGG-AQTBWJFISA-O,"InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1/b18-13-",131769918,C[N+]1(CC/C(=C/2\c3ccccc3CC(=O)c3c2ccs3)/CC1)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"6-[[(11E)-11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",RECOUBTVNVWWDB-CAOOACKPSA-N,"InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+",131769921,CN(C)CC/C=C/1\c2ccccc2COc2ccc(cc12)OC1C(C(C(C(C(=O)O)O1)O)O)O,,
2-Hydroxynevirapine glucuronide,RNMZKTLILDCQOC-KUSYAZKWSA-N,"InChI=1S/C21H22N4O8/c1-8-7-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m0/s1",131769929,Cc1cc(nc2c1N=C(c1cccnc1N2C1CC1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-4-[[3-Amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid",RDVUSEMLHAXQRK-SMNQMHOSSA-N,"InChI=1S/C16H23N3O10/c1-5-3-19(16(26)18-13(5)22)8-2-6(17)7(28-8)4-27-11-9(20)12(14(23)24)29-15(25)10(11)21/h3,6-12,15,20-21,25H,2,4,17H2,1H3,(H,23,24)(H,18,22,26)/t6?,7?,8?,9-,10+,11-,12-,15?/m0/s1",131769941,Cc1cn(C2CC(C(CO[C@H]3[C@@H]([C@@H](C(=O)O)OC([C@@H]3O)O)O)O2)N)c(=O)nc1O,,
"(2S,3S,4S,5R)-4-[4-[3-(1-Carboxyethyl)phenoxy]phenoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid",FPPVBAMKHUAIOP-OYQCQVHHSA-N,"InChI=1S/C21H22O10/c1-10(19(24)25)11-3-2-4-14(9-11)29-12-5-7-13(8-6-12)30-17-15(22)18(20(26)27)31-21(28)16(17)23/h2-10,15-18,21-23,28H,1H3,(H,24,25)(H,26,27)/t10?,15-,16+,17-,18-,21?/m0/s1",131769945,CC(c1cccc(c1)Oc1ccc(cc1)O[C@H]1[C@@H]([C@@H](C(=O)O)OC([C@@H]1O)O)O)C(=O)O,,
"6-[[3-(2-Acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",BIRHYNBRXCOXLU-UHFFFAOYSA-N,"InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)",131769951,CC(=NCCc1c[nH]c2cc(c(cc12)OC)OC1C(C(C(C(C(=O)O)O1)O)O)O)O,,
"6-[(3-Acetyl-2,4-dihydro-1H-pyrrolo[2,3-b]indol-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",DHEUSGDHJNTOLK-UHFFFAOYSA-N,"InChI=1S/C18H20N2O8/c1-7(21)20-5-4-9-10-6-8(2-3-11(10)19-16(9)20)27-18-14(24)12(22)13(23)15(28-18)17(25)26/h2-3,6,12-15,18-19,22-24H,4-5H2,1H3,(H,25,26)",131769960,CC(=O)N1CCc2c3cc(ccc3[nH]c12)OC1C(C(C(C(C(=O)O)O1)O)O)O,,
"6-[3-(2-Acetamidoethyl)-5-methoxyindol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid",GXNGLFUTEZJKRQ-UHFFFAOYSA-N,"InChI=1S/C19H24N2O8/c1-9(22)20-6-5-10-8-21(13-4-3-11(28-2)7-12(10)13)18-16(25)14(23)15(24)17(29-18)19(26)27/h3-4,7-8,14-18,23-25H,5-6H2,1-2H3,(H,20,22)(H,26,27)",131769970,CC(=NCCc1cn(c2ccc(cc12)OC)C1C(C(C(C(C(=O)O)O1)O)O)O)O,,
"[2-[2-[4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethylamino]pyridin-3-yl] hydrogen sulfate",HOMPAUSQZJYDFA-UHFFFAOYSA-N,"InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)",131769971,c1cc(c(nc1)NCCOc1ccc(cc1)CC1C(=NC(=O)S1)O)OS(=O)(=O)O,,
N-Desmethyl p-hydroxyrosiglitazone,SVUUNTJZVPNZSL-UHFFFAOYSA-N,"InChI=1S/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23)",131769972,c1cc(ccc1CC1C(=NC(=O)S1)O)OCCN=c1ccc(c[nH]1)O,,
"[6-[2-[4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethylamino]pyridin-3-yl] hydrogen sulfate",ULPCBLHRDLQTTD-UHFFFAOYSA-N,"InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)9-11-1-3-12(4-2-11)26-8-7-18-15-6-5-13(10-19-15)27-29(23,24)25/h1-6,10,14H,7-9H2,(H,18,19)(H,20,21,22)(H,23,24,25)",131769973,c1cc(ccc1CC1C(=NC(=O)S1)O)OCCN=c1ccc(c[nH]1)OS(=O)(=O)O,,
"[10,13-Dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate",AEEMBGRHVQPUBV-UHFFFAOYSA-N,"InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)",131769975,CC12CCC(CC1=CCC1C3CC=C(c4cccn(=O)c4)C3(C)CCC21)OS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[2-Ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",IQMPSFXZXNRDMY-GPKAUORGSA-N,"InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29?/m0/s1",131769984,CCOc1nc2cccc(c2n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[2-(1,8-Diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",XJZNMEMKZBFUIZ-JSXGDUDQSA-N,"InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1",131769991,CCc1cccc2c3CCOC(CC)(CC(=O)OC4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)c3[nH]c12,,
Suprofen -sulfoxide,BBVYLLCHKPXDCK-UHFFFAOYSA-N,"InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)",131769993,CC(c1ccc(cc1)C(=O)c1cccs1=O)C(=O)O,,
"Thiophene-4,5-epoxide",SDGBIPHZPNRUFG-UHFFFAOYSA-N,"InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)",131769994,CC(c1ccc(cc1)C(=O)C1=CC2C(O2)S1)C(=O)O,,
Buprenorphine glucuronide,CZULHKGIAJASAA-RONBUCGTSA-N,"InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1",131769995,CC(C)(C)[C@@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O,,
Hydromorphone 3-beta-O-glucuronide,VLSHIBYUEOPPRX-BITROGNRSA-N,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15+,16+,17-,19+,20-,22+,23-/m1/s1",131769997,CN1CC[C@@]23[C@@H]4CCC(=O)[C@H]3Oc3c(ccc(C[C@H]14)c23)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
4-trans-Hydroxy-glipizide,WPQWQJBFAJEUHS-UHFFFAOYSA-N,"InChI=1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-11-10-15-2-8-18(9-3-15)32(30,31)26-21(29)25-16-4-6-17(27)7-5-16/h2-3,8-9,12-13,16-17,27H,4-7,10-11H2,1H3,(H,22,28)(H2,25,26,29)",131769999,Cc1cnc(cn1)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)O)O)O,,
2-trans-hydroxycyclohexyl glyburide ,PASKIAZVROHUGZ-PMACEKPBSA-N,"InChI=1S/C23H28ClN3O6S/c1-33-21-11-8-16(24)14-18(21)22(29)25-13-12-15-6-9-17(10-7-15)34(31,32)27-23(30)26-19-4-2-3-5-20(19)28/h6-11,14,19-20,28H,2-5,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t19-,20-/m0/s1",131770000,COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCCC[C@@H]1O)O)O)Cl,,
Trazodone epoxide,QFERKVDPWYTEPE-UHFFFAOYSA-N,"InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2",131770015,c1cc(cc(c1)N1CCN(CCCn2c(=O)n3C=CC4C(c3n2)O4)CC1)Cl,,
"(2S,4R,10S,14S,16S,18S)-10,14-Dimethyl-5'-oxospiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxolane]-7-sulfonic acid",ZHIWICDXDMTIEM-AAQOLUSRSA-N,"InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1",131770037,C[C@@]12CCC(CC2[C@@H]2C[C@@H]2C2C1CC[C@@]1(C)C2[C@@H]2C[C@@H]2C21CCC(=O)O2)S(=O)(=O)O,,
[5-[1-(Furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl] hydrogen sulfate,BIOIJFFUDCEYJH-UHFFFAOYSA-N,"InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)",131770039,CNCCC(c1ccco1)Oc1cccc2c1ccc(c2OS(=O)(=O)O)OC,,
Endoxifen O-sulfate,DHSITAIKYQFMGG-OCOZRVBESA-N,"InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+",131770047,CC/C(=C(/c1ccc(cc1)OCCNC)\c1ccc(cc1)OS(=O)(=O)O)/c1ccccc1,,
"(2R,3R,4R,5S)-6-(7-Chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)oxy-3,4,5-trimethyloxane-2-carboxylic acid",DGFKLWZCLRDMAF-IJQUCLSUSA-N,"InChI=1S/C21H28ClNO5/c1-11-10-23(8-7-15-5-6-16(22)9-17(11)15)21(26)28-20-14(4)12(2)13(3)18(27-20)19(24)25/h5-6,9,11-14,18,20H,7-8,10H2,1-4H3,(H,24,25)/t11?,12-,13-,14+,18-,20?/m1/s1",131770057,CC1CN(CCc2ccc(cc12)Cl)C(=O)OC1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C(=O)O)O1,,
"(2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-pyridin-1-ium-1-yloxyoxane-2-carboxylic acid",KITHDEVLYXWSPB-ZBGLXGBJSA-O,"InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1",131770061,c1cc[n+](cc1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O,,
Nitroso-dapsone,UAQFAHXMXOCEAD-UHFFFAOYSA-N,"InChI=1S/C12H10N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8H,13H2",132146770,c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)N=O,,
"6-Chloro-5-ethyl-1,3-dihydroindol-2-one",LRZAPTDENMVNNW-UHFFFAOYSA-N,"InChI=1S/C10H10ClNO/c1-2-6-3-7-4-10(13)12-9(7)5-8(6)11/h3,5H,2,4H2,1H3,(H,12,13)",132263367,CCc1cc2CC(=Nc2cc1Cl)O,,
S-(4-hydroxy-1-oxononan-3-yl)glutathione,NOKRNJLENDLSKM-HESLUPGFSA-N,"InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14?,15?/m0/s1",134820111,CCCCCC(C(CC=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O,,
"[(2E)-3,7-Dimethylocta-2,6-dienyl] hydrogen sulfate",OLJYZVCOHXCPAB-JXMROGBWSA-N,"InChI=1S/C10H18O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/b10-7+",134888928,CC(=CCC/C(=C/COS(=O)(=O)O)/C)C,,
clozapine,QZUDBNBUXVUHMW-UHFFFAOYSA-N,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",135398737,CN1CCN(CC1)C1=Nc2cc(ccc2Nc2ccccc12)Cl,,
sildenafil,BNRNXUUZRGQAQC-UHFFFAOYSA-N,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",135398744,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)S(=O)(=O)N3CCN(C)CC3)n2)n(C)n1,,
olanzapine,KVWDHTXUZHCGIO-UHFFFAOYSA-N,"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3",135398745,Cc1cc2C(=Nc3ccccc3Nc2s1)N1CCN(C)CC1,,
2-(Hydroxymethyl)-4-[3-(trifluoromethyl)-5-(4-hydroxyphenyl)-1H-pyrazole-1-yl]benzenesulfonamide,PFHJJNLRTMUCBE-UHFFFAOYSA-N,"InChI=1S/C17H14F3N3O4S/c18-17(19,20)16-8-14(10-1-4-13(25)5-2-10)23(22-16)12-3-6-15(28(21,26)27)11(7-12)9-24/h1-8,24-25H,9H2,(H2,21,26,27)",135401984,c1cc(ccc1c1cc(C(F)(F)F)nn1c1ccc(c(c1)CO)S(=O)(=O)N)O,,
tegaserod,IKBKZGMPCYNSLU-RGVLZGJSSA-N,"InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+",135409453,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(cc12)OC,,
N-Desmethylclozapine,JNNOSTQEZICQQP-UHFFFAOYSA-N,"InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2",135409468,c1ccc2c(c1)C(=Nc1cc(ccc1N2)Cl)N1CCNCC1,Desmethylclozapine,
Olanzapine N-Oxide,LJVNYCDXBXGQIK-UHFFFAOYSA-N,"InChI=1S/C17H20N4OS/c1-12-11-13-16(20-7-9-21(2,22)10-8-20)18-14-5-3-4-6-15(14)19-17(13)23-12/h3-6,11,19H,7-10H2,1-2H3",135409492,Cc1cc2C(=Nc3ccccc3Nc2s1)N1CCN(=O)(C)CC1,,
1-[(E)-(5-Hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine,XOIKMYVDZKDZFH-VXLYETTFSA-N,"InChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+",135410312,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(cc12)O,,
bropirimine,CIUUIPMOFZIWIZ-UHFFFAOYSA-N,"InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)",135413497,c1ccc(cc1)c1c(c(nc(=N)[nH]1)O)Br,,
aprepitant,ATALOFNDEOCMKK-OITMNORJSA-N,"InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1",135413536,C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]1[C@H](c2ccc(cc2)F)N(CCO1)Cc1nc(n[nH]1)O,,
unii-3es85mm31y,NIBCDDKWFDEBEP-UHFFFAOYSA-N,"InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)",135430996,CCCOc1ccc(cc1c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1)S(=O)(=O)N1CCN(CC)CC1,,
m-hydroxybropirimine,CUDNQOMFBZIEEA-UHFFFAOYSA-N,"InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(15)4-5/h1-4,15H,(H3,12,13,14,16)",135435127,c1cc(cc(c1)O)c1c(c(nc(=N)[nH]1)O)Br,,
p-hydroxybropirimine,BPQDHWHENINUML-UHFFFAOYSA-N,"InChI=1S/C10H8BrN3O2/c11-7-8(13-10(12)14-9(7)16)5-1-3-6(15)4-2-5/h1-4,15H,(H3,12,13,14,16)",135435147,c1cc(ccc1c1c(c(=O)[nH]c(=N)[nH]1)Br)O,,
Pyrimidinol,AJPIUNPJBFBUKK-UHFFFAOYSA-N,"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)",135444498,CC(C)c1nc(C)cc(n1)O,,
Clozapine-N-oxide,OGUCZBIQSYYWEF-UHFFFAOYSA-N,"InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",135445691,CN1(=O)CCN(CC1)C1=Nc2cc(ccc2Nc2ccccc12)Cl,,
N-Desmethylolanzapine,FHPIXVHJEIZKJW-UHFFFAOYSA-N,"InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3",135446209,Cc1cc2C(=Nc3ccccc3Nc2s1)N1CCNCC1,4-demethylolanzapine,
O-Desmethyl Gefitinib,IFMMYZUUCFPEHR-UHFFFAOYSA-N,"InChI=1S/C21H22ClFN4O3/c22-16-10-14(2-3-17(16)23)26-21-15-11-20(19(28)12-18(15)24-13-25-21)30-7-1-4-27-5-8-29-9-6-27/h2-3,10-13,28H,1,4-9H2,(H,24,25,26)",135496227,C(CN1CCOCC1)COc1cc2c(cc1O)ncnc2Nc1ccc(c(c1)Cl)F,,
DA-8164,WQAFYWMRZOZKJD-UHFFFAOYSA-N,"InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)",135499879,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)N)n2)n(C)n1,,
4-Hydroxy-GTS-21,KXAAIPFSUGPVMQ-GXDHUFHOSA-N,"InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+",135508231,COc1cc(ccc1/C=C/1\CCCN=C1c1cccnc1)O,,
2-Hydroxymethyl Olanzapine,FPDIERBPQFAFSI-UHFFFAOYSA-N,"InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3",135515431,CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(CO)s2,,
7-Hydroxygranisetron,CGNLROWYSDSBMN-YHWZYXNKSA-N,"InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)17-16-14(22(2)20-17)7-4-8-15(16)23/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t11?,12-,13+",135516793,CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1c2c(cccc2O)n(C)n1,,
2-Hydroxy-GTS-21,NSXPRBNXDOFFPH-GXDHUFHOSA-N,"InChI=1S/C18H18N2O2/c1-22-16-7-6-13(17(21)11-16)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+",135524501,COc1ccc(/C=C/2\CCCN=C2c2cccnc2)c(c1)O,,
schembl69463,IYFNEFQTYQPVOC-KRWDZBQOSA-N,"InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/t17-/m0/s1",135564686,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)NCC[C@@H]3CCCN3C)n2)n(C)n1,,
Tizanidine M6,COUBTDJHGNWOFR-UHFFFAOYSA-N,"InChI=1S/C9H8ClN5OS/c10-4-3-5(16)7-8(15-17-14-7)6(4)13-9-11-1-2-12-9/h3,16H,1-2H2,(H2,11,12,13)",135565395,C1CNC(=N1)Nc1c(cc(c2c1nsn2)O)Cl,,
desmethyl-clotiazepam,NDWDXZCLEWQSMO-UHFFFAOYSA-N,"InChI=1S/C15H13ClN2OS/c1-2-9-7-11-14(10-5-3-4-6-12(10)16)17-8-13(19)18-15(11)20-9/h3-7H,2,8H2,1H3,(H,18,19)",135624512,CCc1cc2C(=NCC(=Nc2s1)O)c1ccccc1Cl,,
(E)-3-Hydroxy-2-methanimidoyl-N-[4-(trifluoromethyl)phenyl]but-2-enamide,VOMIUKQFIMFXTP-GMTNAYPDSA-N,"InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-6,16,18H,1H3,(H,17,19)/b10-7+,16-6?",135923055,C/C(=C(/C=N)\C(=O)Nc1ccc(cc1)C(F)(F)F)/O,,
"5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde",YLAKZWGIZJMOJV-UHFFFAOYSA-N,"InChI=1S/C3H3N3O2/c7-1-2-4-3(8)6-5-2/h1H,(H2,4,5,6,8)",135985157,C(=O)c1nc([nH]n1)O,,
17-Hydroxy muraglitazar,RIPSACORXYUVGG-UHFFFAOYSA-N,"InChI=1S/C29H28N2O8/c1-19-26(30-28(38-19)21-5-7-22(32)8-6-21)15-16-37-24-9-3-20(4-10-24)17-31(18-27(33)34)29(35)39-25-13-11-23(36-2)12-14-25/h3-14,32H,15-18H2,1-2H3,(H,33,34)",136036579,Cc1c(CCOc2ccc(cc2)CN(CC(=O)O)C(=O)Oc2ccc(cc2)OC)nc(c2ccc(cc2)O)o1,,
"3-Ethyl-5-(5-piperazin-1-ylsulfonyl-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one",JWJCBYZSCDRFEZ-UHFFFAOYSA-N,"InChI=1S/C26H31N7O4S/c1-3-15-37-22-9-8-19(38(35,36)32-13-11-27-12-14-32)16-20(22)25-29-23-21(4-2)33(31-24(23)26(34)30-25)17-18-7-5-6-10-28-18/h5-10,16,27H,3-4,11-15,17H2,1-2H3,(H,29,30,34)",136114017,CCCOc1ccc(cc1c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1)S(=O)(=O)N1CCNCC1,,
7-Hydroxyolanzapine,SMNUCABXNXAPBY-UHFFFAOYSA-N,"InChI=1S/C17H20N4OS/c1-11-9-13-16(21-7-5-20(2)6-8-21)18-15-10-12(22)3-4-14(15)19-17(13)23-11/h3-4,9-10,19,22H,5-8H2,1-2H3",136198623,Cc1cc2C(=Nc3cc(ccc3Nc2s1)O)N1CCN(C)CC1,,
5-hydroxy-imidacloprid,MATMQDMQFSFQHB-UHFFFAOYSA-N,"InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13)",136241533,c1cc(Cl)ncc1CN1C(CN=C1NN(=O)=O)O,,
"6-Hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one",LZNDAOKPOOIXKH-UHFFFAOYSA-N,"InChI=1S/C18H13N3O2/c22-10-5-6-11-12-7-8-21-17(16(12)19-15(11)9-10)20-14-4-2-1-3-13(14)18(21)23/h1-6,9,19,22H,7-8H2",136734737,c1ccc2c(c1)c(=O)n1CCc3c4ccc(cc4[nH]c3c1n2)O,,
"8-Hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one",HOKAQDWBHPUJBU-UHFFFAOYSA-N,"InChI=1S/C18H13N3O2/c22-14-7-3-6-13-15(14)11-8-9-21-17(16(11)19-13)20-12-5-2-1-4-10(12)18(21)23/h1-7,19,22H,8-9H2",136734738,c1ccc2c(c1)c(=O)n1CCc3c4c(cccc4O)[nH]c3c1n2,,
"5-Hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one",ZJQXOYNZSJVQDA-UHFFFAOYSA-N,"InChI=1S/C18H13N3O2/c22-14-7-3-5-10-11-8-9-21-17(16(11)20-15(10)14)19-13-6-2-1-4-12(13)18(21)23/h1-7,20,22H,8-9H2",136734739,c1ccc2c(c1)c(=O)n1CCc3c4cccc(c4[nH]c3c1n2)O,,
olefin,TYLCDJYHUVCRBH-UHFFFAOYSA-N,"InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)",137177223,c1cc(Cl)ncc1Cn1ccnc1NN(=O)=O,,
N-desmethyclindamycin,HDBHHHCDEYATPY-UHFFFAOYSA-N,"InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)",139595202,CCCC1CC(C(=NC(C(C)Cl)C2C(C(C(C(O2)SC)O)O)O)O)NC1,,
Phenol B,KWIARTUNLAUWCQ-UHFFFAOYSA-N,"InChI=1S/C19H23NO4/c1-2-22-17-12-15(21)8-9-16(17)24-19(14-6-4-3-5-7-14)18-13-20-10-11-23-18/h3-9,12,18-21H,2,10-11,13H2,1H3",139600706,CCOc1cc(ccc1OC(c1ccccc1)C1CNCCO1)O,,
9-Hydroxycarbamazepine ,YKHJWQHRLUVWBR-UHFFFAOYSA-N,"InChI=1S/C15H12N2O2/c16-15(19)17-12-5-2-1-4-10(12)8-9-11-13(17)6-3-7-14(11)18/h1-9,18H,(H2,16,19)",141058406,c1ccc2c(c1)C=Cc1c(cccc1O)N2C(=N)O,,
Sulphone,FOTFMGNDPAPMPD-UHFFFAOYSA-N,"InChI=1S/C17H16FN3O3S/c18-12-3-4-15-16(7-12)21-17(20-15)25(22,23)10-13-8-14(5-6-19-13)24-9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,20,21)",142657211,C1CC1COc1ccnc(c1)CS(=O)(=O)c1nc2ccc(cc2[nH]1)F,,
"N-methyl-3,4-methylenedioxyamphetamine",CKUGRMSDBDIJRN-QMMMGPOBSA-N,"InChI=1S/C11H17NO2/c1-3-12-8(2)6-9-4-5-10(13)11(14)7-9/h4-5,7-8,12-14H,3,6H2,1-2H3/t8-/m0/s1",145996806,CCN[C@@H](C)Cc1ccc(c(c1)O)O,,
Unii-3abk64HG9O,RFWVPDXUEAKCDE-UHFFFAOYSA-N,"InChI=1S/C12H8O5/c1-14-10-5-2-3-8(13)15-6(5)4-7-9(10)11-12(16-7)17-11/h2-4,11-12H,1H3",146014903,COc1c2ccc(=O)oc2cc2c1C1C(O2)O1,,
"2-[[4-(Ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol",IPQDKPPIYWXHHF-UHFFFAOYSA-N,"InChI=1S/C10H19N5OS/c1-5-11-7-12-8(14-9(13-7)17-4)15-10(2,3)6-16/h16H,5-6H2,1-4H3,(H2,11,12,13,14,15)",146035701,CCN=c1nc([nH]c(n1)SC)NC(C)(C)CO,,
"5-chloro-N-ethyl-4,6-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",IYYNHKJIMIURLE-UHFFFAOYSA-N,"InChI=1S/C19H17ClN2O4/c1-3-22(11-7-5-4-6-8-11)19(26)15-17(24)14-12(21(2)18(15)25)9-10-13(23)16(14)20/h4-10,23-24H,3H2,1-2H3",150636292,CCN(c1ccccc1)C(=O)c1c(c2c(ccc(c2Cl)O)n(C)c1=O)O,,
"N-(2-methoxyphenyl)hydroxylamine, O-acetyl",BHCWTPPZVHKEHF-UHFFFAOYSA-N,"InChI=1S/C9H11NO3/c1-7(11)13-10-8-5-3-4-6-9(8)12-2/h3-6,10H,1-2H3",153707036,CC(=O)ONc1ccccc1OC,,
"2-[6-[(2-Ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-2-methylpropan-1-ol",COBDXNOSUAZQJY-UHFFFAOYSA-N,"InChI=1S/C20H22FN7O2/c1-4-27-17(22-12-23-27)10-30-19-14(20(2,3)11-29)9-16-24-25-18(28(16)26-19)13-7-5-6-8-15(13)21/h5-9,12,29H,4,10-11H2,1-3H3",154572835,CCn1c(COc2c(cc3nnc(c4ccccc4F)n3n2)C(C)(C)CO)ncn1,,
Lumiracoxib M25,RVWXBXJNQUDTIJ-UHFFFAOYSA-N,"InChI=1S/C15H11ClFNO2/c1-8-2-3-13-9(4-8)5-14(20)18(13)15-11(16)6-10(19)7-12(15)17/h2-4,6-7,19H,5H2,1H3",154584834,Cc1ccc2c(c1)CC(=O)N2c1c(cc(cc1F)O)Cl,,
Lumiracoxib metabolite 1,PREBINJQDJNORC-UHFFFAOYSA-N,"InChI=1S/C15H13ClFNO3/c16-11-2-1-3-12(17)15(11)18-13-5-4-9(8-19)6-10(13)7-14(20)21/h1-6,18-19H,7-8H2,(H,20,21)",154585067,c1cc(c(c(c1)F)Nc1ccc(cc1CC(=O)O)CO)Cl,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid",ABOLXXZAJIAUGR-DQFMJPLQSA-N,"InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13+,14+,15-,16+,19?/m1/s1",154699469,CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
[(5-phenylpyridin-2-yl)amino] hydrogen sulfate,ADCZAHJFXXSWIV-UHFFFAOYSA-N,"InChI=1S/C11H10N2O4S/c14-18(15,16)17-13-11-7-6-10(8-12-11)9-4-2-1-3-5-9/h1-8H,(H,12,13)(H,14,15,16)",154699470,c1ccc(cc1)c1ccc(nc1)NOS(=O)(=O)O,,
M4,AEYKITNYJLCXKL-UHFFFAOYSA-N,"InChI=1S/C25H22F3N3O2S/c26-25(27,28)20-7-3-18(4-8-20)23-13-14-24(30-23)19-5-11-22(12-6-19)34(32,33)31-21-9-1-17(2-10-21)15-16-29/h1-13,31H,14-16,29H2",154699471,c1cc(ccc1CCN)NS(=O)(=O)c1ccc(cc1)C1=NC(=CC1)c1ccc(cc1)C(F)(F)F,,
4-cis-OH ac1mip3e,AFFNDINOYQEJPP-UHFFFAOYSA-N,"InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3",154699472,CCN(CC)CC#CC(C)(C)OC(=O)C(c1ccccc1)(C1CCC(CC1)O)O,,
"13-hydroxy-16,17-dimethoxy-6-(2-methyloxiran-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",AFMUPHIHAGLSEN-UHFFFAOYSA-N,"InChI=1S/C23H22O8/c1-22(10-29-22)18-6-12-14(30-18)5-4-11-20(12)31-19-9-28-15-8-17(27-3)16(26-2)7-13(15)23(19,25)21(11)24/h4-5,7-8,18-19,25H,6,9-10H2,1-3H3",154699473,CC1(CO1)C1Cc2c(ccc3c2OC2COc4cc(c(cc4C2(C3=O)O)OC)OC)O1,,
clarithromycin,AGOYDEPGAOXOCK-WIQGUNGHSA-N,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31+,32+,33-,35-,36-,37+,38+/m1/s1",154699474,CC[C@@H]1[C@@](C)([C@H]([C@@H](C)C(=O)[C@H](C)C[C@@](C)([C@@H]([C@H](C)[C@@H]([C@@H](C)C(=O)O1)O[C@@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC)O[C@@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)OC)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-yl]oxyoxane-2-carboxylic acid",AGTMQQNYEJNPKI-HHSHATBTSA-N,"InChI=1S/C13H19N3O10/c1-24-5-6(4-15-3-2-14-13(15)16(22)23)25-12-9(19)7(17)8(18)10(26-12)11(20)21/h2-3,6-10,12,17-19H,4-5H2,1H3,(H,20,21)/t6?,7-,8-,9+,10-,12?/m0/s1",154699475,COCC(Cn1ccnc1N(=O)=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
beta_arteether,AGXLQRPCBKYRSR-JWETUGRJSA-N,"InChI=1S/C18H30O5/c1-5-19-15-12(3)14-9-8-11(2)13-7-6-10-17(4)21-16(20-15)18(13,14)23-22-17/h11-16H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18+/m1/s1",154699476,CCO[C@@H]1[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CCC[C@@]4(C)O[C@H]([C@@]23OO4)O1,,
"(2S,3S,4S,5R)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",AHSXTKYJDFBHFC-MBIBTLSJSA-N,"InChI=1S/C21H18O11/c22-9-6-10(23)12-11(7-9)30-17(8-4-2-1-3-5-8)18(13(12)24)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1",154699477,c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"4,8-dihydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",AHXNUHLQDWODQB-UHFFFAOYSA-N,"InChI=1S/C18H16N2O4/c1-19(11-7-4-3-5-8-11)17(23)14-16(22)12-9-6-10-13(21)15(12)20(2)18(14)24/h3-10,21-22H,1-2H3",154699478,CN(c1ccccc1)C(=O)c1c(c2cccc(c2n(C)c1=O)O)O,,
"(-)-bisoprolol, O-deisopropyl",AIGGWEPYIOOYLI-AWEZNQCLSA-N,"InChI=1S/C15H25NO4/c1-12(2)16-9-14(18)11-20-15-5-3-13(4-6-15)10-19-8-7-17/h3-6,12,14,16-18H,7-11H2,1-2H3/t14-/m0/s1",154699479,CC(C)NC[C@@H](COc1ccc(cc1)COCCO)O,,
"(+)-bisoprolol, O-deisopropyl",AIGGWEPYIOOYLI-CQSZACIVSA-N,"InChI=1S/C15H25NO4/c1-12(2)16-9-14(18)11-20-15-5-3-13(4-6-15)10-19-8-7-17/h3-6,12,14,16-18H,7-11H2,1-2H3/t14-/m1/s1",154699480,CC(C)NC[C@H](COc1ccc(cc1)COCCO)O,,
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(1-hydroxy-2-phenylethyl)acetamide,AIUSZASLWVMSGU-UHFFFAOYSA-N,"InChI=1S/C27H25ClN2O4/c1-17-22(16-26(32)29-25(31)14-18-6-4-3-5-7-18)23-15-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-13,15,25,31H,14,16H2,1-2H3,(H,29,32)",154699481,Cc1c(CC(=NC(Cc2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
7-(1-hydroxypentoxy)chromen-2-one,AMPSKTOYFFQMLR-UHFFFAOYSA-N,"InChI=1S/C14H16O4/c1-2-3-4-13(15)17-11-7-5-10-6-8-14(16)18-12(10)9-11/h5-9,13,15H,2-4H2,1H3",154699482,CCCCC(O)Oc1ccc2ccc(=O)oc2c1,,
TSU-68 metabolite 1,APJYZRJDCRLKDI-ZSOIEALJSA-N,"InChI=1S/C18H18N2O4/c1-9-12(4-6-17(22)23)10(2)19-16(9)8-14-13-7-11(21)3-5-15(13)20-18(14)24/h3,5,7-8,19,21H,4,6H2,1-2H3,(H,20,24)(H,22,23)/b14-8-",154699483,Cc1c(CCC(=O)O)c(C)[nH]c1/C=C\1/c2cc(ccc2N=C1O)O,,
"(2S,3S,4S,5R)-6-[[(19S)-10,19-diethyl-14,18-dioxo-7-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",APOPWJAIJPVPBQ-YJMKPTCOSA-N,"InChI=1S/C39H46N4O12/c1-3-22-23-16-21(53-38(51)42-14-10-20(11-15-42)41-12-6-5-7-13-41)8-9-27(23)40-29-24(22)18-43-28(29)17-26-25(34(43)47)19-52-37(50)39(26,4-2)55-36-32(46)30(44)31(45)33(54-36)35(48)49/h8-9,16-17,20,30-33,36,44-46H,3-7,10-15,18-19H2,1-2H3,(H,48,49)/t30-,31-,32+,33-,36?,39-/m0/s1",154699484,CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@@]2(CC)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c1=O)OC(=O)N1CCC(CC1)N1CCCCC1,,
(2-acetyl-4-hydroxy-5-methoxyphenyl) hydrogen sulfate,APWOIKVWJRZADY-UHFFFAOYSA-N,"InChI=1S/C9H10O7S/c1-5(10)6-3-7(11)9(15-2)4-8(6)16-17(12,13)14/h3-4,11H,1-2H3,(H,12,13,14)",154699485,CC(=O)c1cc(c(cc1OS(=O)(=O)O)OC)O,,
"dibenzo[a,l]pyrene-12-ol, 11-O-glucuronide",AQEIIITVYFRNER-ZLBJCVPKSA-N,"InChI=1S/C30H22O8/c31-20-11-10-18-19(27(20)37-30-26(34)24(32)25(33)28(38-30)29(35)36)12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(18)22(14)21(13)16/h1-12,24-26,28,30-34H,(H,35,36)/t24-,25-,26+,28-,30+/m0/s1",154699486,c1ccc2c(c1)c1cccc3ccc4cc5c(ccc(c5O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)O)c2c4c13,,
"[2,3-dichloro-4-(3-hydroxypropoxy)phenyl]-(5-hydroxythiophen-2-yl)methanone",AQKYWBULJQYLJP-UHFFFAOYSA-N,"InChI=1S/C14H12Cl2O4S/c15-12-8(14(19)10-4-5-11(18)21-10)2-3-9(13(12)16)20-7-1-6-17/h2-5,17-18H,1,6-7H2",154699487,C(CO)COc1ccc(c(c1Cl)Cl)C(=O)c1ccc(O)s1,,
5-Hydroxy-seratrodast,AQWOADAKGYZHIB-KRWDZBQOSA-N,"InChI=1S/C22H26O5/c1-14-18(13-23)21(26)15(2)20(22(14)27)17(16-9-5-3-6-10-16)11-7-4-8-12-19(24)25/h3,5-6,9-10,17,23H,4,7-8,11-13H2,1-2H3,(H,24,25)/t17-/m0/s1",154699488,CC1=C(CO)C(=O)C(=C([C@@H](CCCCCC(=O)O)c2ccccc2)C1=O)C,,
"(2S,3S,4S,5R)-6-[3-[2-(carboxymethyl)anilino]-2,4-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",ARGURFYRBZGESR-BCHVZBRRSA-N,"InChI=1S/C20H19Cl2NO9/c21-9-5-6-11(31-20-17(28)15(26)16(27)18(32-20)19(29)30)13(22)14(9)23-10-4-2-1-3-8(10)7-12(24)25/h1-6,15-18,20,23,26-28H,7H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1",154699489,c1ccc(c(c1)CC(=O)O)Nc1c(ccc(c1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"N-(1,3-dihydroxy-4-oxo-4-pyridin-3-ylbutyl)-N-methylnitrous amide",ASZSQTMQLBGNKU-UHFFFAOYSA-N,"InChI=1S/C10H13N3O4/c1-13(12-17)9(15)5-8(14)10(16)7-3-2-4-11-6-7/h2-4,6,8-9,14-15H,5H2,1H3",154699490,CN(C(CC(C(=O)c1cccnc1)O)O)N=O,,
3-hydroxyguanfacine glucuronide,AUDUMKPECIWTMB-ZAOAHOKWSA-N,"InChI=1S/C15H17Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1H2,(H,26,27)(H4,18,19,20,22)/t9-,10-,11+,12-,14?/m0/s1",154699491,C(c1c(c(cc(c1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)Cl)C(=NC(=N)N)O,,
"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one",AVFAVLATFVTKHI-UHFFFAOYSA-N,"InChI=1S/C23H27FN4O4/c1-13-17(23(31)28-12-16(29)11-19(30)22(28)25-13)6-9-27-7-4-14(5-8-27)21-18-3-2-15(24)10-20(18)32-26-21/h2-3,10,14,16,19,29-30H,4-9,11-12H2,1H3",154699492,Cc1c(CCN2CCC(CC2)c2c3ccc(cc3on2)F)c(=O)n2CC(CC(c2n1)O)O,,
"[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] hydrogen sulfate",AVISFYJLJIUZGB-RBOXIYTFSA-N,"InChI=1S/C16H19NO6S/c1-17-7-6-16-5-4-11(18)8-13(16)22-15-12(23-24(19,20)21)3-2-10(9-17)14(15)16/h2-5,11,13,18H,6-9H2,1H3,(H,19,20,21)/t11-,13-,16-/m0/s1",154699493,CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OS(=O)(=O)O)O,,
"(3-hydroxy-4,5-dimethoxyphenyl)-(6-hydroxy-1H-indol-3-yl)methanone",AWOJHOZYTSBGDR-UHFFFAOYSA-N,"InChI=1S/C17H15NO5/c1-22-15-6-9(5-14(20)17(15)23-2)16(21)12-8-18-13-7-10(19)3-4-11(12)13/h3-8,18-20H,1-2H3",154699494,COc1cc(cc(c1OC)O)C(=O)c1c[nH]c2cc(ccc12)O,,
"(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",AWRXPBKJZCAGIZ-ZAOAHOKWSA-N,"InChI=1S/C14H19NO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,15H2,1-2H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1",154699495,Cc1cc(cc(C)c1N)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(3Z)-5-{3-benzenesulfonamido-5-hydroxybicyclo[2.2.1]heptan-2-yl}pent-3-enoic acid,AXYCZOBHLHHYRD-PLNGDYQASA-N,"InChI=1S/C18H23NO5S/c20-16-11-12-10-15(16)18(14(12)8-4-5-9-17(21)22)19-25(23,24)13-6-2-1-3-7-13/h1-7,12,14-16,18-20H,8-11H2,(H,21,22)/b5-4-",154699496,c1ccc(cc1)S(=O)(=O)NC1C(C/C=C\CC(=O)O)C2CC1C(C2)O,,
ondansetron 7-O-glucuronide,AYBPIAZKEUHJJR-DMBZKHIPSA-N,"InChI=1S/C24H27N3O8/c1-11-25-7-8-27(11)10-12-3-6-15-17(18(12)28)14-5-4-13(9-16(14)26(15)2)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h4-5,7-9,12,19-22,24,29-31H,3,6,10H2,1-2H3,(H,32,33)/t12?,19-,20-,21+,22-,24+/m0/s1",154699497,Cc1nccn1CC1CCc2c(c3ccc(cc3n2C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O,,
Norcocaine,AYDBLCSLKNTEJL-XJFOESAGSA-N,"InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14-/m1/s1",154699498,COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)c1ccccc1)N2,,
"(2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",AYKUFPDRLGDHLA-BCHVZBRRSA-N,"InChI=1S/C20H19Cl2NO9/c21-10-6-9(31-20-17(28)15(26)16(27)18(32-20)19(29)30)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(24)25/h1-4,6-7,15-18,20,23,26-28H,5H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1",154699499,c1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methylpropoxy)oxane-2-carboxylic acid",BBLDJTVYNSHUPK-NMLRKWPISA-N,"InChI=1S/C10H18O7/c1-4(2)3-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t5-,6-,7+,8-,10?/m0/s1",154699500,CC(C)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
eletriptan,BBMOMQCRLMEOQE-RTBURBONSA-N,"InChI=1S/C22H28N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,18-19,23H,5-6,11-13,15-16H2,1H3/t18-,19-/m1/s1",154699501,CN1CCC[C@@H]1C[C@@H]1CNc2ccc(CCS(=O)(=O)c3ccccc3)cc12,,
"[acetyl-(7-oxo-3,3a-dihydrobenzo[a]phenalen-3-yl)amino] acetate",BBONYHUTYYCQRI-UHFFFAOYSA-N,"InChI=1S/C21H17NO4/c1-12(23)22(26-13(2)24)19-11-10-15-14-6-3-4-7-16(14)21(25)18-9-5-8-17(19)20(15)18/h3-11,17,19H,1-2H3",154699502,CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)c1ccccc21)OC(=O)C,,
"6-propyl-1a,7b-dihydrooxireno[2,3-h]quinoline",BDFVUGCETZCMBD-UHFFFAOYSA-N,"InChI=1S/C12H13NO/c1-2-3-9-6-4-8-5-7-10-12(14-10)11(8)13-9/h4-7,10,12H,2-3H2,1H3",154699503,CCCc1ccc2C=CC3C(c2n1)O3,,
"(2S,3S,4S,5R)-6-[6-[(1S)-1-carboxyethyl]naphthalen-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",BFGOTVVWSNGSME-JSKICXPDSA-N,"InChI=1S/C19H20O9/c1-8(17(23)24)9-2-3-11-7-12(5-4-10(11)6-9)27-19-15(22)13(20)14(21)16(28-19)18(25)26/h2-8,13-16,19-22H,1H3,(H,23,24)(H,25,26)/t8-,13-,14-,15+,16-,19?/m0/s1",154699504,C[C@@H](c1ccc2cc(ccc2c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O,,
12-Hydroxynevirapine,BFLZKCGARMNKLQ-UHFFFAOYSA-N,"InChI=1S/C15H14N4O2/c1-8-4-6-17-14-12(8)18-15(21)9-3-2-5-16-13(9)19(14)10-7-11(10)20/h2-6,10-11,20H,7H2,1H3,(H,18,21)",154699505,Cc1ccnc2c1N=C(c1cccnc1N2C1CC1O)O,,
3-Hydroxylovastatin,BFOCOHWMHIGTLP-PCXYPTFZSA-N,"InChI=1S/C23H34O6/c1-4-19(25)23(27)29-20-10-13(2)9-15-6-5-14(3)18(22(15)20)8-7-17-11-16(24)12-21(26)28-17/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20-,22-/m0/s1",154699506,CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12)O,,
11_oxo_delta8_tetrahydrocannabinol,BGIBNWZALWRTHR-IRXDYDNUSA-N,"InChI=1S/C21H28O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-13,16-17,23H,4-7,9-10H2,1-3H3/t16-,17-/m0/s1",154699507,CCCCCc1cc(c2[C@H]3CC(=CC[C@@H]3C(C)(C)Oc2c1)C=O)O,,
2-chloro-4-[[3-chloro-4-(oxidoamino)phenyl]methyl]aniline,BGIRCXVPTMCPMU-UHFFFAOYSA-N,"InChI=1S/C13H11Cl2N2O/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17-18)11(15)7-9/h1-4,6-7,17H,5,16H2/q-1",154699508,c1cc(c(cc1Cc1ccc(c(c1)Cl)N[O-])Cl)N,,
"Aminoflavone, N5-Hydroxyl",BGZUIZSBNOBPKP-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O3/c1-6-13(18)15(21-23)12-10(22)5-11(24-16(12)14(6)19)7-2-3-9(20)8(17)4-7/h2-5,21,23H,20H2,1H3",154699509,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)NO)F,Aminoflavone M-II,
"3-[(5-hydroxyfuran-2-yl)methyl]-1,7,8-trimethylpurine-2,6-dione",BKDFYXRQPYHFRL-UHFFFAOYSA-N,"InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)6-8-4-5-9(18)21-8/h4-5,18H,6H2,1-3H3",154699510,Cc1nc2c(c(=O)n(C)c(=O)n2Cc2ccc(O)o2)n1C,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,5S)-2-methyl-3-oxo-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]oxy]oxane-2-carboxylic acid",BMPWRVNLYWBHGK-ZNJAXHRXSA-N,"InChI=1S/C16H24O8/c1-6(2)16-4-7(16)15(3,8(17)5-16)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t7-,9+,10+,11-,12+,14?,15?,16+/m1/s1",154699511,CC(C)[C@]12C[C@@H]2C(C)(C(=O)C1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Zaltoprofen S-oxide,BMXFBJRSBWVAIU-UHFFFAOYSA-N,"InChI=1S/C17H14O4S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)22(15)21/h2-8,10H,9H2,1H3,(H,19,20)",154699512,CC(c1ccc2c(c1)CC(=O)c1ccccc1S2=O)C(=O)O,,
"2-amino-5-[[1-(carboxymethylamino)-3-(1-chloro-2,4-dinitrocyclohexa-2,5-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",BPDOULKXPOUAPX-UHFFFAOYSA-N,"InChI=1S/C16H20ClN5O10S/c17-16(4-3-8(21(29)30)5-11(16)22(31)32)33-7-10(14(26)19-6-13(24)25)20-12(23)2-1-9(18)15(27)28/h3-5,8-10H,1-2,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)",154699513,C(CC(=NC(CSC1(C=CC(C=C1N(=O)=O)N(=O)=O)Cl)C(=NCC(=O)O)O)O)C(C(=O)O)N,,
ondansetron 6-O-glucuronide,BQFVWKTVJSIIOJ-DMBZKHIPSA-N,"InChI=1S/C24H27N3O8/c1-11-25-7-8-27(11)10-12-3-5-16-17(18(12)28)14-9-13(4-6-15(14)26(16)2)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h4,6-9,12,19-22,24,29-31H,3,5,10H2,1-2H3,(H,32,33)/t12?,19-,20-,21+,22-,24+/m0/s1",154699514,Cc1nccn1CC1CCc2c(c3cc(ccc3n2C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O,,
(2R)-5-amino-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile,BQGFPUBUNKYGEY-OAHLLOKOSA-N,"InChI=1S/C15H22N2O/c1-12(2)15(11-17,8-5-9-16)13-6-4-7-14(10-13)18-3/h4,6-7,10,12H,5,8-9,16H2,1-3H3/t15-/m1/s1",154699515,CC(C)[C@@](CCCN)(C#N)c1cccc(c1)OC,,
"(2S,3S,4S,5R)-6-[[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",BQLVNDDLDQZWTI-YZOXJGBRSA-N,"InChI=1S/C20H17ClF3NO9/c21-9-5-8-10(25-18(31)34-19(8,20(22,23)24)4-3-7-1-2-7)6-11(9)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12-,13-,14+,15-,17?,19-/m0/s1",154699516,C1CC1C#C[C@]1(c2cc(c(cc2N=C(O)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)C(F)(F)F,,
"Phloretin, 2p-hydroxy-glucuronide",BQYYEYGIAKEJPL-QNDFHXLGSA-N,"InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-9,16,18-21,23-24,26-29H,3,6H2/t16-,18-,19+,20-,21-/m1/s1",154699517,c1cc(ccc1CCC(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C=O)O1)O)O)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(7-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",BRQDNQXQNQAPGY-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-11-7-8-12-13(9-11)30-18(10-5-3-2-4-6-10)19(14(12)23)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699518,COc1ccc2c(c1)oc(c1ccccc1)c(c2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",BSOMSDFTZKNUHY-DXCVSUPFSA-N,"InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15?/m0/s1",154699519,c1cc(c(cc1/C=C/C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"7-methoxyl-4-phenylcoumarin, 6-O-glucuronide",BUAGEPZSSIYTQL-SXFAUFNYSA-N,"InChI=1S/C22H20O10/c1-29-14-9-13-12(11(8-16(23)30-13)10-5-3-2-4-6-10)7-15(14)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1",154699520,COc1cc2c(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c(cc(=O)o2)c1ccccc1,,
"Aminoflavone, N4'-Hydroxy",BUGQDNPBVYMEFE-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O3/c1-6-13(18)15(20)12-10(22)5-11(24-16(12)14(6)19)7-2-3-9(21-23)8(17)4-7/h2-5,21,23H,20H2,1H3",154699521,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO)oc2c1F)N)F,"Aminoflavone, N4'-Hydroxyl",Aminoflavone MIII
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid",BVXOWZPSSZQRID-FVMLSKNMSA-N,"InChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)/t9?,10?,11-,12-,13+,14-,16?/m0/s1",154699522,C=C(C)C1CC=C(C)C(C1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
N-hydroxy-2-aminobenzanthrone,BYBSBXPRYXNOPV-UHFFFAOYSA-N,"InChI=1S/C18H13NO2/c20-16-6-4-12-9-17-13(7-14(12)8-16)2-1-11-3-5-15(19-21)10-18(11)17/h1-5,7-10,19,21H,6H2",154699523,c1cc2cc3=CC(=O)CC=c3cc2c2cc(ccc12)NO,,
"[2-(3,4-dihydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone",BZOICNYNBOJKPQ-UHFFFAOYSA-N,"InChI=1S/C28H27NO5S/c30-20-7-10-22-25(17-20)35-28(19-6-11-23(31)24(32)16-19)26(22)27(33)18-4-8-21(9-5-18)34-15-14-29-12-2-1-3-13-29/h4-11,16-17,30-32H,1-3,12-15H2",154699524,C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(cc2sc1c1ccc(c(c1)O)O)O,,
"3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid",CATNYWBROAUMSP-UHFFFAOYSA-N,"InChI=1S/C22H20O11/c1-30-11-6-13-15(16(24)12(8-31-13)9-2-4-10(23)5-3-9)14(7-11)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)",154699525,COc1cc2c(c(c1)OC1C(C(C(C(C(=O)O)O1)O)O)O)c(=O)c(co2)c1ccc(cc1)O,,
"2-[3-(4-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole",CBQOQETVBHUSNL-UHFFFAOYSA-N,"InChI=1S/C18H24N6/c1-22-7-9-23(10-8-22)6-2-3-16-11-15-12-17(4-5-18(15)21-16)24-13-19-20-14-24/h4-5,11-14,21H,2-3,6-10H2,1H3",154699526,CN1CCN(CCCc2cc3cc(ccc3[nH]2)n2cnnc2)CC1,,
ondansetron 6-O-sulfate,CCTWXRNCMQAGNC-UHFFFAOYSA-N,"InChI=1S/C18H19N3O5S/c1-11-19-7-8-21(11)10-12-3-5-16-17(18(12)22)14-9-13(26-27(23,24)25)4-6-15(14)20(16)2/h4,6-9,12H,3,5,10H2,1-2H3,(H,23,24,25)",154699527,Cc1nccn1CC1CCc2c(c3cc(ccc3n2C)OS(=O)(=O)O)C1=O,,
3-hydroxypilocarpine,CDYVNDYSMAKHRR-UHFFFAOYSA-N,"InChI=1S/C11H16N2O3/c1-3-11(15)8(6-16-10(11)14)4-9-5-12-7-13(9)2/h5,7-8,15H,3-4,6H2,1-2H3",154699528,CCC1(C(Cc2cncn2C)COC1=O)O,,
"5-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one",CDZWBDBZNZTSAL-RYUDHWBXSA-N,"InChI=1S/C13H15FN4O3/c14-9-3-1-8(2-4-9)11-12(19)21-6-5-18(11)7-10-15-13(20)17-16-10/h1-4,11-12,19H,5-7H2,(H2,15,16,17,20)/t11-,12-/m0/s1",154699529,c1cc(ccc1[C@H]1[C@@H](O)OCCN1Cc1nc(n[nH]1)O)F,,
Tamoxifen 4-O-sulfate,CFSXIBDXCWVFJR-OCEACIFDSA-N,"InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25+",154699530,CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1ccc(cc1)OS(=O)(=O)O)/c1ccccc1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxane-2-carboxylic acid",CLJGMBYGTHRUNF-WZCRPZMRSA-N,"InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9+,10-,11+,12+,13-,14+,16?/m1/s1",154699531,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",CMBFCYCIYDPVRG-UDDOEOBRSA-N,"InChI=1S/C21H22N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14?,15-,16-,17+,18-,20?/m0/s1",154699532,c1ccc2c(c1)CC(c1ccccc1N2C(=N)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"N'-nitrosoanabasine, N-glucuronide",CNFQJGRMFKQFEI-XRPMQRQJSA-O,"InChI=1S/C16H21N3O7/c20-11-12(21)14(16(23)24)26-15(13(11)22)18-6-3-4-9(8-18)10-5-1-2-7-19(10)17-25/h3-4,6,8,10-15,20-22H,1-2,5,7H2/p+1/t10?,11-,12-,13+,14-,15?/m0/s1",154699534,C1CCN(C(C1)c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)N=O,,
"(2S,3S,4S,5R)-6-[3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",CQWKAELUUGWHJF-FRMANSKWSA-N,"InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)25)20-17(28)15(26)13-9(24)5-8(6-10(13)36-20)35-23-19(30)16(27)18(29)21(37-23)22(31)32/h3-6,16,18-19,21,23-25,27-30H,1-2H3,(H,31,32)/t16-,18-,19+,21-,23?/m0/s1",154699535,COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
"(2S,3S,4S,5R)-6-[2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",CUPVOBUYMCVRQB-GWQNJANKSA-N,"InChI=1S/C23H22O10/c1-9-6-7-13-15(25)12-5-3-4-11(20(12)32-19(13)10(9)2)8-14(24)31-23-18(28)16(26)17(27)21(33-23)22(29)30/h3-7,16-18,21,23,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1",154699536,Cc1ccc2c(=O)c3cccc(CC(=O)OC4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)c3oc2c1C,,
"(2R,3S)-2-(diphenylmethyl)-N-{[2-methoxy-5-(prop-1-en-2-yl)phenyl]methyl}-1-azabicyclo[2.2.2]octan-3-amine",CVTMENNEXOZZEZ-IOWSJCHKSA-N,"InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3/t30-,31+/m0/s1",154699537,C=C(C)c1ccc(c(c1)CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1)OC,,
"(2S,3S,4S,5R)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",CXEPHEQPBJSNGZ-ZAOAHOKWSA-N,"InChI=1S/C14H16O8/c1-6(15)7-2-4-8(5-3-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1",154699538,CC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
N-Oxide abiraterone,CZKQCNRNNUYEPR-UHFFFAOYSA-N,"InChI=1S/C24H31NO2/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(27)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3",154699539,CC12CCC(CC1=CCC1C3CC=C(c4cccn(=O)c4)C3(C)CCC21)O,,
N-Desmethylaminopyrine,DAQMTRAJUJQXCT-UHFFFAOYSA-N,"InChI=1S/C11H13N3O/c1-12-10-8-13(2)14(11(10)15)9-6-4-3-5-7-9/h3-8,12H,1-2H3",154699540,CNc1cn(C)n(c2ccccc2)c1=O,,
"(-)-Epigallocatechin gallate, 4p-hydroxy-glucuronide",DBWSOVOTCKCPCB-XNLIHRAISA-N,"InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(43-27(41)9-3-13(31)19(35)14(32)4-9)23(42-17(11)6-10)8-1-15(33)24(16(34)2-8)44-28-22(38)20(36)21(37)25(45-28)26(39)40/h1-6,18,20-23,25,28-38H,7H2,(H,39,40)/t18-,20+,21+,22-,23-,25+,28-/m1/s1",154699542,c1c(cc(c(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O,,
Ketobemidone O-glucuronide,DBYXYLOBEILJKX-UHFFFAOYSA-N,"InChI=1S/C21H29NO8/c1-3-14(23)21(7-9-22(2)10-8-21)12-5-4-6-13(11-12)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h4-6,11,15-18,20,24-26H,3,7-10H2,1-2H3,(H,27,28)",154699543,CCC(=O)C1(CCN(C)CC1)c1cccc(c1)OC1C(C(C(C(C(=O)O)O1)O)O)O,,
N-hydroxy-6-AC,DDEXKYQWZJEPRX-UHFFFAOYSA-O,"InChI=1S/C18H13NO/c20-19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19-20H/p+1",154699544,c1ccc2c(c1)ccc1c3ccccc3c(cc21)[NH+]O,,
6beta-hydroxyeplerenone,DDHQRXOAZNEFKY-YEIJCWOFSA-N,"InChI=1S/C24H30O7/c1-21-7-4-12(25)10-14(21)19(27)17(20(28)29-3)18-13-5-8-23(9-6-16(26)31-23)22(13,2)11-15-24(18,21)30-15/h10,13,15,17-19,27H,4-9,11H2,1-3H3/t13-,15+,17-,18+,19?,21-,22-,23+,24+/m0/s1",154699545,C[C@]12CCC(=O)C=C1C([C@H]([C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@@H]3[C@]21O3)C(=O)OC)O,,
"2-ethylidene-1,5-dimethyl-3,3-diphenylpyrolidine",DDUXMJACVBEYOX-UHFFFAOYSA-N,"InChI=1S/C20H25N/c1-4-19-16(2)21(3)15-20(19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,4,15H2,1-3H3",154699546,CCC1C(C)N(C)CC1(c1ccccc1)c1ccccc1,,
Medroxyprogesterone Acetate,DEGIWINEDRZHEE-IRACIFBNSA-N,"InChI=1S/C24H34O5/c1-13-10-16-17(22(4)12-21(28)20(27)11-19(13)22)6-8-23(5)18(16)7-9-24(23,14(2)25)29-15(3)26/h11,13,16-18,21,28H,6-10,12H2,1-5H3/t13-,16+,17-,18-,21?,22+,23-,24-/m0/s1",154699547,C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(C(=O)C)OC(=O)C)[C@@]2(C)CC(C(=O)C=C12)O,M-4,Medroxyprogesterone Acetate (M4)
4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]pyridin-2-amine,DEVKGTPEZICAAL-UHFFFAOYSA-N,"InChI=1S/C15H13FN4OS/c1-22(21)15-19-13(9-2-4-11(16)5-3-9)14(20-15)10-6-7-18-12(17)8-10/h2-8H,1H3,(H2,17,18)(H,19,20)",154699548,CS(=O)c1nc(c2ccc(cc2)F)c(c2cc[nH]c(=N)c2)[nH]1,,
"(11E,13Z,17Z)-7,26-dihydroxy-16-[5-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,15,17-trimethyl-5'-propan-2-ylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-one",DGCBDVOXAVTHMT-LMTFIRPJSA-N,"InChI=1S/C48H74O14/c1-26(2)32-19-20-46(56-25-32)24-35-17-16-34(61-46)15-13-28(4)44(27(3)11-10-12-33-14-18-36-42(49)29(5)21-37(45(51)59-35)47(33,36)52)60-40-23-39(55-9)48(53,31(7)58-40)62-41-22-38(54-8)43(50)30(6)57-41/h10-13,21,26-27,30-32,34-44,49-50,52-53H,14-20,22-25H2,1-9H3/b11-10-,28-13-,33-12+",154699549,CC(C)C1CCC2(CC3CCC(C/C=C(/C)\C(C(C)/C=C\C=C\4/CCC5C(C(=CC(C(=O)O3)C45O)C)O)OC3CC(C(C(C)O3)(O)OC3CC(C(C(C)O3)O)OC)OC)O2)OC1,,
3-[3-(benzenesulfonamido)-5-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoic acid,DGOAQJDQQGMUKW-UHFFFAOYSA-N,"InChI=1S/C16H21NO5S/c18-14-9-10-8-13(14)16(12(10)6-7-15(19)20)17-23(21,22)11-4-2-1-3-5-11/h1-5,10,12-14,16-18H,6-9H2,(H,19,20)",154699550,c1ccc(cc1)S(=O)(=O)NC1C(CCC(=O)O)C2CC1C(C2)O,,
Hydroxyoxid acid,DHFKAKCKGXSZQB-YRRINSJYSA-N,"InChI=1S/C15H24O3/c1-13(2)9-4-6-14(3)11(8-9)10(12(16)17)5-7-15(13,14)18/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,14+,15-/m1/s1",154699551,CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13O)C(=O)O,,
Flavone 3p-O-glucuronide,DHKTZCRUILGBGI-ZFORQUDYSA-N,"InChI=1S/C21H18O9/c22-13-9-15(29-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1",154699552,c1ccc2c(c1)c(=O)cc(c1cccc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)o2,,
N2-Hydroxy-PhIP-N3-glucuronide,DITDTOGZURUPRH-KSXIZUIISA-O,"InChI=1S/C19H20N4O7/c1-22-11-7-10(9-5-3-2-4-6-9)8-20-16(11)23(19(22)21-29)17-14(26)12(24)13(25)15(30-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H2,27,28,29)/p+1/t12-,13-,14+,15-,17+/m0/s1",154699553,C[n+]1c2cc(cnc2n([C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c1NO)c1ccccc1,,
"(2S,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",DIWWVZPWHQBEMJ-GWQNJANKSA-N,"InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)26)19-20(15(27)13-9(25)5-8(24)6-10(13)35-19)36-23-18(30)16(28)17(29)21(37-23)22(31)32/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,21-,23?/m0/s1",154699554,COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
7-Hydroxy-delta-9-Tetrahydrocannabinol,DJCKLUPKZRLTPE-RQFJBDDASA-N,"InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15-,17-,20?/m0/s1",154699555,CCCCCc1cc(c2[C@@H]3C=C(C)C[C@@H](C3C(C)(C)Oc2c1)O)O,,
7alpha-Hydroxy-delta-9-Tetrahydrocannabinol,DJCKLUPKZRLTPE-VPWXQRGCSA-N,"InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-15-9-13(2)10-17(23)20(15)21(3,4)24-18(19)12-14/h9,11-12,15,17,20,22-23H,5-8,10H2,1-4H3/t15-,17+,20-/m0/s1",154699556,CCCCCc1cc(c2[C@@H]3C=C(C)C[C@H]([C@H]3C(C)(C)Oc2c1)O)O,,
"2,4-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-3-carbonitrile",DJGJOWHCUWYCBV-UHFFFAOYSA-N,"InChI=1S/C7H3Cl2NO/c8-4-1-5-7(11-5)6(9)3(4)2-10/h1,5,7H",154699557,C1=C(C(=C(C2C1O2)Cl)C#N)Cl,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid",DJWNPJFKTPNTAE-RBEFBJKVSA-N,"InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1",154699558,Cc1cc(ccc1O[C@H](CCNC)c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid",DMVJUYDQYGHJIC-MLFYPQLQSA-N,"InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10-,11-,12+,13-,15?/m0/s1",154699559,CNC[C@@H](c1cccc(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"2-[[1-(4-methoxy-2-methylphenyl)-6-(trifluoromethoxy)pyrrolo[3,2-c]quinolin-4-yl]amino]ethanol",DMVYKDGMHJMQBE-UHFFFAOYSA-N,"InChI=1S/C22H20F3N3O3/c1-13-12-14(30-2)6-7-17(13)28-10-8-16-20(28)15-4-3-5-18(31-22(23,24)25)19(15)27-21(16)26-9-11-29/h3-8,10,12,29H,9,11H2,1-2H3,(H,26,27)",154699560,Cc1cc(ccc1n1ccc2c1c1cccc(c1[nH]c2=NCCO)OC(F)(F)F)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",DNCBXIVNAMCLMP-QAKXDBDYSA-N,"InChI=1S/C22H20O9/c1-10-7-12(29-22-19(26)17(24)18(25)20(31-22)21(27)28)8-15-16(10)13(23)9-14(30-15)11-5-3-2-4-6-11/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1",154699561,Cc1cc(cc2c1c(=O)cc(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"1,7-dihydroxy-6-(hydroxymethyl)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,10-trimethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione",DNMPMGBSBIYLIH-UHFFFAOYSA-N,"InChI=1S/C28H30O10/c1-24(13-29)6-5-21(30)26(3)27(24,32)8-7-25(2)28(26,33)12-16-18(38-25)11-17(37-23(16)31)15-9-19(34-4)22-20(10-15)35-14-36-22/h5-6,9-11,29,32-33H,7-8,12-14H2,1-4H3",154699562,CC1(C=CC(=O)C2(C)C1(CCC1(C)C2(Cc2c(cc(c3cc(c4c(c3)OCO4)OC)oc2=O)O1)O)O)CO,,
7-hydroxy-12-methylbenz[a]anthracene,DNSORFIUSTVMNQ-UHFFFAOYSA-N,"InChI=1S/C19H14O/c1-12-14-7-4-5-9-16(14)19(20)17-11-10-13-6-2-3-8-15(13)18(12)17/h2-11,20H,1H3",154699563,Cc1c2ccccc2c(c2ccc3ccccc3c12)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(3-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",DNTVZTPUZAAJTG-MBIBTLSJSA-N,"InChI=1S/C21H18O10/c22-10-5-3-4-9(8-10)17-18(13(23)11-6-1-2-7-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1",154699564,c1ccc2c(c1)c(=O)c(c(c1cccc(c1)O)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",DNYVWBJVOYZRCX-PDHYLSHYSA-N,"InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1",154699565,c1cc(c(cc1Cl)Cl)Oc1ccc(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid",DPSUQBKEHXAIDY-CHCGNJSTSA-N,"InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17?/m0/s1",154699567,c1cc(cc(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)CC1CCC(=O)O1,,
"(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",DQGGXJWEMYGIRL-MBIBTLSJSA-N,"InChI=1S/C21H18O11/c22-10-6-5-8(7-11(10)23)17-18(13(24)9-3-1-2-4-12(9)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1",154699568,c1ccc2c(c1)c(=O)c(c(c1ccc(c(c1)O)O)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
17alpha-Ethinylestradiol,DQHWEKFXUGLNRV-QPJCZJHGNA-N,"InChI=1S/C21H26O2/c1-4-21(23)12-9-18-19(2)10-7-14-13-15(22)5-6-16(14)17(19)8-11-20(18,21)3/h1,5-6,13,17-18,22-23H,7-12H2,2-3H3/t17-,18+,19-,20+,21+/m1/s1",154699569,C#C[C@@]1(CC[C@H]2[C@]3(C)CCc4cc(ccc4[C@H]3CC[C@]12C)O)O,,
Lansoprazole,DQJZOUNZNYHEBV-AREMUKBSSA-N,"InChI=1S/C17H16F3N3O2S/c1-10-7-15(25-9-17(18,19)20)11(2)14(21-10)8-26(24)16-22-12-5-3-4-6-13(12)23-16/h3-7H,8-9H2,1-2H3,(H,22,23)/t26-/m1/s1",154699570,Cc1cc(c(C)c(C[S@@](=O)c2nc3ccccc3[nH]2)n1)OCC(F)(F)F,,
"(2S,3S,4S,5R)-6-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",DRKQFNYKSNWOTC-PDHYLSHYSA-N,"InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18?/m0/s1",154699571,CC(=NCCc1c[nH]c2ccc(cc12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(2-chloroethyl)-2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxysulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",DSLZNGNGALUIJI-LGUIJYROSA-N,"InChI=1S/C17H30Cl2N5O9PS/c18-4-6-22-34(31)24(7-5-19)14(3-8-32-34)33-35-10-12(16(28)21-9-15(26)27)23-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,31)(H,23,25)(H,26,27)(H,29,30)/t11-,12-,14?,34?/m0/s1",154699572,C(CC(=N[C@@H](CSOC1CCOP(=O)(NCCCl)N1CCCl)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N,,
Hydroxy-DA-8164,DTGZHVIJUCNAHH-UHFFFAOYSA-N,"InChI=1S/C25H36N6O5S/c1-4-15-36-21-10-9-18(37(34,35)26-12-11-17-7-5-13-30(17)2)16-19(21)24-27-22-20(8-6-14-32)29-31(3)23(22)25(33)28-24/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)",154699573,CCCOc1ccc(cc1c1nc2c(CCCO)nn(C)c2c(=O)[nH]1)S(=O)(=O)NCCC1CCCN1C,,
"7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol",DUMLRPFNBDKIFM-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h10-15H,1-9H2",154699574,C(CCOC1CCC2CCC(O)OC2C1)CO,,
"5-Hydroxy, 6-methoxy duloxetine",DVRXANQWPAEONA-UHFFFAOYSA-N,"InChI=1S/C19H21NO4/c1-20-11-10-17(16-7-4-12-23-16)24-15-6-3-5-14-13(15)8-9-18(22-2)19(14)21/h3-9,12,17,20-21H,10-11H2,1-2H3",154699575,CNCCC(c1ccco1)Oc1cccc2c1ccc(c2O)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid",DVUNNRSRNSOECT-NDFGWKAYSA-N,"InChI=1S/C24H28O11/c1-30-14-8-7-12(5-6-13-10-16(31-2)21(33-4)17(11-13)32-3)9-15(14)34-24-20(27)18(25)19(26)22(35-24)23(28)29/h5-11,18-20,22,24-27H,1-4H3,(H,28,29)/b6-5-/t18-,19-,20+,22-,24?/m0/s1",154699576,COc1ccc(/C=C\c2cc(c(c(c2)OC)OC)OC)cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(4Z)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",DXKDPBHFDYKQEW-BASWHVEKSA-N,"InChI=1S/C18H23NO7/c1-3-12-8-11(2)17(23,10-20)16(22)25-9-13-4-6-19-7-5-14(18(13,19)24)26-15(12)21/h3-4,14,20,23-24H,2,5-10H2,1H3/b12-3-",154699577,C/C=C\1/CC(=C)C(CO)(C(=O)OCC2=CCN3CCC(C23O)OC1=O)O,,
Hydroxy-DA-8164,DXPHYLTXNUWGJL-UHFFFAOYSA-N,"InChI=1S/C25H36N6O5S/c1-5-8-19-22-23(31(4)29-19)25(33)28-24(27-22)18-15-17(10-11-20(18)36-21(32)6-2)37(34,35)26-13-12-16-9-7-14-30(16)3/h10-11,15-16,21,26,32H,5-9,12-14H2,1-4H3,(H,27,28,33)",154699578,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OC(CC)O)S(=O)(=O)NCCC3CCCN3C)n2)n(C)n1,,
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-hydroxy-1H-indole-3-carboxylate,DXYYGLSZCCPMDV-UHFFFAOYSA-N,"InChI=1S/C17H20N2O3/c1-19-10-2-3-11(19)7-13(6-10)22-17(21)15-9-18-16-8-12(20)4-5-14(15)16/h4-5,8-11,13,18,20H,2-3,6-7H2,1H3",154699579,CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2cc(ccc12)O,,
N-Desmethyleletriptan,DZPWTXAGCISGJW-QZTJIDSGSA-N,"InChI=1S/C21H26N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,17-18,22-23H,4-5,10-12,14-15H2/t17-,18-/m1/s1",154699580,c1ccc(cc1)S(=O)(=O)CCc1ccc2c(c1)[C@H](C[C@H]1CCCN1)CN2,,
"5-propyl-1a,7b-dihydrooxireno[2,3-f]quinoline",DZTXKZYGPUGPOX-UHFFFAOYSA-N,"InChI=1S/C12H13NO/c1-2-3-8-4-5-9-10(13-8)6-7-11-12(9)14-11/h4-7,11-12H,2-3H2,1H3",154699581,CCCc1ccc2c(C=CC3C2O3)n1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",FAJWSFCXQJXRMW-WQUGZTNDSA-N,"InChI=1S/C21H18O10/c22-13-11-7-6-10(29-21-17(26)14(23)16(25)19(31-21)20(27)28)8-12(11)30-18(15(13)24)9-4-2-1-3-5-9/h1-8,14,16-17,19,21,23-26H,(H,27,28)/t14-,16-,17+,19-,21?/m0/s1",154699582,c1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1,5,5-trimethyl-6-oxo-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid",FBICJHRJXRZSLK-NJPGAIFGSA-N,"InChI=1S/C16H24O8/c1-15(2)6-4-7(16(3,5-6)14(15)22)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7?,8-,9-,10+,11-,13?,16?/m0/s1",154699583,CC1(C)C2CC(C(C)(C2)C1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"7,8,9,10-tetrahydrobenzo[a]pyren-10-yl hydrogen sulfate",FBIRPHVNSAZLJA-UHFFFAOYSA-N,"InChI=1S/C20H16O4S/c21-25(22,23)24-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17H,2,5-6H2,(H,21,22,23)",154699584,c1cc2ccc3cc4CCCC(c4c4ccc(c1)c2c34)OS(=O)(=O)O,,
"17-[2-[4-[2-(3-hydroxypyrrolidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one",FBPWEMVQZBGIRA-UHFFFAOYSA-N,"InChI=1S/C38H52N6O3/c1-25-20-31-29-7-6-26-21-27(45)8-11-37(26,2)30(29)9-12-38(31,3)35(25)32(47)24-41-16-18-43(19-17-41)34-22-33(42-13-4-5-14-42)39-36(40-34)44-15-10-28(46)23-44/h8-9,11,21-22,25,28-29,31,35,46H,4-7,10,12-20,23-24H2,1-3H3",154699585,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCC(C1)O)N1CCCC1,,
15alpha-Hydroxy-estrone,FDFNTZDUOBCJMD-OYHJSVMOSA-N,"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,17-,18-/m1/s1",154699586,C[C@@]12CC[C@@H]3c4ccc(cc4CCC3[C@@H]2[C@H](CC1=O)O)O,,
"(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(8-hydroxy-7,8-dihydrobenzo[a]pyren-7-yl)oxysulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",FDOKFDNZZDFSTR-QMIJOYDGSA-N,"InChI=1S/C30H29N3O8S/c31-21(30(39)40)9-11-24(35)33-22(29(38)32-13-25(36)37)14-42-41-28-20-12-17-5-4-15-2-1-3-16-6-7-19(27(17)26(15)16)18(20)8-10-23(28)34/h1-8,10,12,21-23,28,34H,9,11,13-14,31H2,(H,32,38)(H,33,35)(H,36,37)(H,39,40)/t21-,22-,23?,28?/m0/s1",154699587,c1cc2ccc3cc4c(C=CC(C4OSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O)c4ccc(c1)c2c34,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(7-methoxy-4-oxo-3-phenylchromen-8-yl)oxyoxane-2-carboxylic acid",FELLBQGDKVLDHZ-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-13-8-7-11-14(23)12(10-5-3-2-4-6-10)9-30-18(11)19(13)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699588,COc1ccc2c(=O)c(coc2c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
(Z)-4-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-4-(7H-purin-6-ylsulfanyl)but-2-en-2-olate,FICKONRFBIVKSW-WTKPLQERSA-M,"InChI=1S/C19H25N7O7S2/c1-9(27)4-14(35-18-15-16(23-7-22-15)24-8-25-18)34-6-11(17(31)21-5-13(29)30)26-12(28)3-2-10(20)19(32)33/h4,7-8,10-11,14,27H,2-3,5-6,20H2,1H3,(H,21,31)(H,26,28)(H,29,30)(H,32,33)(H,22,23,24,25)/p-1/b9-4-",154699589,C/C(=C/C(SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O)Sc1c2c([nH]cn2)ncn1)/[O-],,
"(2S,3S,4S,5R)-6-(4-cyclopentylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",FJPKOQCTXQDVAM-JSMXJDTGSA-N,"InChI=1S/C17H22O7/c18-12-13(19)15(16(21)22)24-17(14(12)20)23-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12-15,17-20H,1-4H2,(H,21,22)/t12-,13-,14+,15-,17?/m0/s1",154699591,C1CCC(C1)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"[12-acetyloxy-15-[2,5-dihydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate",FJXCOVGJBIFUNA-UHFFFAOYSA-N,"InChI=1S/C43H59NO17/c1-21-24(58-35(51)28(48)31(39(6,7)19-45)44-36(52)60-38(3,4)5)18-43(54)33(59-34(50)23-15-13-12-14-16-23)30-41(10,32(49)29(57-22(2)46)27(21)40(43,8)9)25(47)17-26-42(30,20-56-26)61-37(53)55-11/h12-16,24-26,28-31,33,45,47-48,54H,17-20H2,1-11H3,(H,44,52)",154699592,CC1=C2C(C(=O)C3(C)C(CC4C(CO4)(C3C(C(CC1OC(=O)C(C(C(C)(C)CO)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)OC)O)OC(=O)C,,
M1 and M2,FMBOBJXSKPSTNI-UHFFFAOYSA-N,"InChI=1S/C24H19F3O5/c25-24(26,27)15-7-9-16(23(30)31)18(11-15)14-6-8-17-20(10-14)32-12-19(22(17)29)21(28)13-4-2-1-3-5-13/h1-11,19,21-22,28-29H,12H2,(H,30,31)",154699593,c1ccc(cc1)C(C1COc2cc(ccc2C1O)c1cc(ccc1C(=O)O)C(F)(F)F)O,,
Prechrysophanol,FMMRCPMGCDHFFU-LDGXTIHJNA-N,"InChI=1S/C15H16O3/c1-8-4-10-6-9-2-3-11(16)7-12(9)15(18)14(10)13(17)5-8/h4-6,11,16-18H,2-3,7H2,1H3/t11-/m1/s1",154699594,Cc1cc2cc3CC[C@H](Cc3c(c2c(c1)O)O)O,,
Zomepirac O-glucuronide,FNGKIZYZSHHXJZ-DAZJWRSOSA-N,"InChI=1S/C21H22ClNO9/c1-9-7-12(23(2)14(9)15(25)10-3-5-11(22)6-4-10)8-13(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h3-7,16-19,21,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1",154699595,Cc1cc(CC(=O)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n(C)c1C(=O)c1ccc(cc1)Cl,,
N-Ac-DFEC-SO,FNTSAOIDRZFDOF-UHFFFAOYSA-N,"InChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)",154699596,CC(=NC(CS(=O)C(C(C(F)F)OCF)(F)F)C(=O)O)O,,
"(2S,3S,4S,5R)-6-[5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazol-3-ium-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid",FREYOLUEFLYXMW-FJMDGSOVSA-O,"InChI=1S/C19H24N2O6/c1-9-5-4-6-12(10(9)2)11(3)13-7-21(8-20-13)18-16(24)14(22)15(23)17(27-18)19(25)26/h4-8,11,14-18,22-24H,1-3H3,(H,25,26)/p+1/t11-,14-,15-,16+,17-,18?/m0/s1",154699597,Cc1cccc(c1C)[C@H](C)C1=CN(C=[NH+]1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Flavone 2p-O-glucuronide,FTGGCUZKPXEQLO-ZFORQUDYSA-N,"InChI=1S/C21H18O9/c22-12-9-15(28-13-7-3-1-5-10(12)13)11-6-2-4-8-14(11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1",154699598,c1ccc2c(c1)c(=O)cc(c1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)o2,,
"6-methylcoumarin, 4-O-glucuronide",FTVGAEZOOOWWQS-JHZZJYKESA-N,"InChI=1S/C16H16O9/c1-6-2-3-8-7(4-6)9(5-10(17)23-8)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1",154699599,Cc1ccc2c(c1)c(cc(=O)o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
8-Hydroxyrebamipide,FVCVWZVCENZXPG-UHFFFAOYSA-N,"InChI=1S/C19H15ClN2O5/c20-12-6-4-10(5-7-12)18(25)21-14(19(26)27)8-11-9-16(24)22-17-13(11)2-1-3-15(17)23/h1-7,9,14,23H,8H2,(H,21,25)(H,22,24)(H,26,27)",154699600,c1cc2c(CC(C(=O)O)NC(=O)c3ccc(cc3)Cl)cc(nc2c(c1)O)O,,
1'2'-Ethenylbufuralol,FVNDVONSLMNGES-UHFFFAOYSA-N,"InChI=1S/C16H21NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h5-9,13,17-18H,1,10H2,2-4H3",154699601,C=Cc1cccc2cc(C(CNC(C)(C)C)O)oc12,,
"3-(4-hydroxyphenyl)-2-[4-[2-(pentylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol",FWDUZUKVAMWNDZ-UHFFFAOYSA-N,"InChI=1S/C27H31NO4S/c1-2-3-4-15-28-16-17-31-23-12-7-19(8-13-23)26-27(20-5-9-21(29)10-6-20)33-25-18-22(30)11-14-24(25)32-26/h5-14,18,26-30H,2-4,15-17H2,1H3",154699602,CCCCCNCCOc1ccc(cc1)C1C(c2ccc(cc2)O)Sc2cc(ccc2O1)O,,
4-nitrophenethyl-glutathione,FWZNSHPWXZCIRD-KBPBESRZSA-N,"InChI=1S/C18H24N4O8S/c19-13(18(27)28)5-6-15(23)21-14(17(26)20-9-16(24)25)10-31-8-7-11-1-3-12(4-2-11)22(29)30/h1-4,13-14H,5-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1",154699603,c1cc(ccc1CCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)N(=O)=O,,
"7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol",GCOXHNLTYHXVNY-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h9-15H,2-8H2,1H3",154699604,CCCC(O)OC1CCC2CCC(O)OC2C1,,
"3-[(3-hydroxyfuran-2-yl)methyl]-1,7,8-trimethylpurine-2,6-dione",GDDPKUCTHHNKKK-UHFFFAOYSA-N,"InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)6-9-8(18)4-5-21-9/h4-5,18H,6H2,1-3H3",154699605,Cc1nc2c(c(=O)n(C)c(=O)n2Cc2c(cco2)O)n1C,,
n_ac_pcbc,GEAIQETWXSVTMO-CBABADBVSA-N,"InChI=1S/C7H6Cl5NO2S/c8-3(5(10)11)4(9)6(12)16-1-2(13)7(14)15/h2H,1,13H2,(H,14,15)/b6-4+/t2-/m0/s1",154699606,C([C@@H](C(=O)O)N)S/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl,,
"Aminoflavone, N4', N5-dihydroxy",GEASYZROZMRJJL-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O4/c1-6-13(18)15(21-24)12-10(22)5-11(25-16(12)14(6)19)7-2-3-9(20-23)8(17)4-7/h2-5,20-21,23-24H,1H3",154699607,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO)oc2c1F)NO)F,Aminoflavone M-V,
Aminoflavone M-V O-sulfate,GECZFGWGPXYRIH-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O7S/c1-6-13(18)15(21-28-29(24,25)26)12-10(22)5-11(27-16(12)14(6)19)7-2-3-9(20-23)8(17)4-7/h2-5,20-21,23H,1H3,(H,24,25,26)",154699608,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO)oc2c1F)NOS(=O)(=O)O)F,,
"(2S,3S,4S,5R)-6-(4-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",GERIAFADWKOZEM-AKFOCJAPSA-N,"InChI=1S/C16H22O7/c1-2-3-4-9-5-7-10(8-6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5-8,11-14,16-19H,2-4H2,1H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1",154699609,CCCCc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Lumiracoxib O-glucuronide,GEVZOJTWMGGTTK-DAZJWRSOSA-N,"InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1",154699610,Cc1ccc(c(c1)CC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Nc1c(cccc1F)Cl,,
"[cyano-[4-fluoro-3-(4-hydroxyphenoxy)phenyl]methyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate",GGHOICXUOHBFJW-BEHPGTHXSA-N,"InChI=1S/C22H18Cl2FNO4/c1-22(2)15(10-19(23)24)20(22)21(28)30-18(11-26)12-3-8-16(25)17(9-12)29-14-6-4-13(27)5-7-14/h3-10,15,18,20,27H,1-2H3/t15-,18?,20+/m0/s1",154699611,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1ccc(c(c1)Oc1ccc(cc1)O)F,,
"3-(cyclohexylmethyl)-7-(hydroxymethyl)-1,8-dimethylpurine-2,6-dione",GGSFCOBRZLNYNO-UHFFFAOYSA-N,"InChI=1S/C15H22N4O3/c1-10-16-13-12(19(10)9-20)14(21)17(2)15(22)18(13)8-11-6-4-3-5-7-11/h11,20H,3-9H2,1-2H3",154699612,Cc1nc2c(c(=O)n(C)c(=O)n2CC2CCCCC2)n1CO,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",GIBGBAIGIFSNRL-QAKXDBDYSA-N,"InChI=1S/C22H20O10/c1-29-14-5-3-2-4-12(14)16-9-13(23)11-7-6-10(8-15(11)31-16)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1",154699613,COc1ccccc1c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Hydroxylansoprazole,GJTJOZQYAJLAKN-HHHXNRCGSA-N,"InChI=1S/C17H16F3N3O3S/c1-9-6-14(26-8-17(18,19)20)10(2)12(21-9)7-27(25)16-22-11-4-3-5-13(24)15(11)23-16/h3-6,24H,7-8H2,1-2H3,(H,22,23)/t27-/m1/s1",154699614,Cc1cc(c(C)c(C[S@@](=O)c2nc3cccc(c3[nH]2)O)n1)OCC(F)(F)F,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",GJYJIIZMSBDMGT-DAZJWRSOSA-N,"InChI=1S/C21H18O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1",154699615,c1ccc(cc1)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[4-[4-[(1R)-1-carboxyethyl]-2-fluorophenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",GKKZUATWZHUXDX-CPZYBKRKSA-N,"InChI=1S/C21H21FO9/c1-9(19(26)27)11-4-7-13(14(22)8-11)10-2-5-12(6-3-10)30-21-17(25)15(23)16(24)18(31-21)20(28)29/h2-9,15-18,21,23-25H,1H3,(H,26,27)(H,28,29)/t9-,15+,16+,17-,18+,21?/m1/s1",154699616,C[C@H](c1ccc(c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(c1)F)C(=O)O,,
"(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",GOIPNXCDBCWGIA-HXMBFPRCSA-N,"InChI=1S/C16H22O7/c1-16(2,3)8-4-6-9(7-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h4-7,10-13,15,17-19H,1-3H3,(H,20,21)/t10-,11-,12+,13-,15?/m0/s1",154699617,CC(C)(C)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(4-methylbenzoyl)-6-nitrophenoxy]oxane-2-carboxylic acid",GPCPARWMTQPHCE-VKODVYPMSA-N,"InChI=1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(23)10-6-11(21(29)30)17(12(22)7-10)31-20-16(26)14(24)15(25)18(32-20)19(27)28/h2-7,14-16,18,20,22,24-26H,1H3,(H,27,28)/t14-,15-,16+,18-,20?/m0/s1",154699618,Cc1ccc(cc1)C(=O)c1cc(c(c(c1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)N(=O)=O,,
"2-Hydroxychalcone, 2-OH glucuronide",GPLMRRNNSBFFSU-QLTJWYTESA-N,"InChI=1S/C21H20O8/c22-14(12-6-2-1-3-7-12)11-10-13-8-4-5-9-15(13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-10+/t16-,17-,18+,19-,21+/m0/s1",154699619,c1ccc(cc1)C(=O)/C=C/c1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(1S,4S,5S,6R)-3-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-5H-tetrazol-2-ium-2-yl]-2,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid",GQGGVFUQUGQLOH-XVALDCFZSA-O,"InChI=1S/C32H38N6O7/c1-2-3-10-22-33-32(15-6-7-16-32)31(45)37(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)29-34-36-38(35-29)24-25(39)23(30(43)44)26(40)28(42)27(24)41/h4-5,8-9,11-14,23-29,39-42H,2-3,6-7,10,15-17H2,1H3/p+1/t23-,24?,25?,26+,27-,28-,29?/m0/s1",154699620,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1C1N=N[N+](=N1)C1C([C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)O,,
miocamycin,GQNZGCARKRHPOH-QZYHRENMSA-N,"InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28-,31+,32+,33-,37+,38+,39-,40-,41+,42-,43+,44-,45-/m1/s1",154699621,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@@H]([C@H](C)C[C@H](CC=O)[C@@H]([C@@H]1OC)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@](C)([C@H]([C@@H](C)O1)OC(=O)CC)OC(=O)C)N(C)C)O)OC(=O)C,,
5-Hydroxydolasetron,GQVSIRWNARNIIA-HGBKZWNCSA-N,"InChI=1S/C19H22N2O4/c22-13-1-2-17-15(7-13)16(8-20-17)19(24)25-14-5-11-3-10-4-12(6-14)21(11)9-18(10)23/h1-2,7-8,10-12,14,18,20,22-23H,3-6,9H2/t10?,11-,12+,14?,18-/m1/s1",154699622,c1cc2c(cc1O)c(c[nH]2)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O,,
"10-chloro-11b-(2-chlorophenyl)-3-hydroxy-3-methyl-5,7-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one",GTJGDTCEGHHUKM-UHFFFAOYSA-N,"InChI=1S/C18H16Cl2N2O3/c1-17(24)10-25-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)21-16(23)9-22(17)18/h2-8,24H,9-10H2,1H3,(H,21,23)",154699623,CC1(COC2(c3ccccc3Cl)c3cc(ccc3N=C(CN12)O)Cl)O,,
"(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroinden-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",GUJDLRRGLWFUSI-OWECDQGASA-N,"InChI=1S/C29H35NO9/c1-37-21-13-18-12-19(11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17)23(31)20(18)14-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29?/m0/s1",154699625,COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"1-[amino-(3,4-dichloroanilino)methylidene]-2-(2-hydroxypropan-2-yl)guanidine",GXIYYKFEFVBTAX-UHFFFAOYSA-N,"InChI=1S/C11H15Cl2N5O/c1-11(2,19)18-10(15)17-9(14)16-6-3-4-7(12)8(13)5-6/h3-5,19H,1-2H3,(H5,14,15,16,17,18)",154699626,CC(C)(NC(=N)NC(=N)Nc1ccc(c(c1)Cl)Cl)O,,
"Tyrphostin B42, 3-O-glucuronide",GYLASZALTGFHAR-DLYXBSSTSA-N,"InChI=1S/C23H22N2O9/c24-10-14(21(30)25-11-12-4-2-1-3-5-12)8-13-6-7-15(26)16(9-13)33-23-19(29)17(27)18(28)20(34-23)22(31)32/h1-9,17-20,23,26-29H,11H2,(H,25,30)(H,31,32)/b14-8+/t17-,18-,19+,20-,23+/m0/s1",154699627,c1ccc(cc1)CN=C(/C(=C/c1ccc(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)/C#N)O,,
"(2S,3S,4S,5R)-6-(4-butoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",GZCNKLAIZRKKTB-CLDVFSPQSA-N,"InChI=1S/C17H22O9/c1-2-3-8-24-16(23)9-4-6-10(7-5-9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h4-7,11-14,17-20H,2-3,8H2,1H3,(H,21,22)/t11-,12-,13+,14-,17?/m0/s1",154699628,CCCCOC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-Hydroxy-7-ethoxycourmarin O-glucuronide,HAURMTSHBOQRNH-KSXIZUIISA-N,"InChI=1S/C17H18O10/c1-2-24-9-6-8-7(3-4-11(18)25-8)5-10(9)26-17-14(21)12(19)13(20)15(27-17)16(22)23/h3-6,12-15,17,19-21H,2H2,1H3,(H,22,23)/t12-,13-,14+,15-,17+/m0/s1",154699629,CCOc1cc2c(ccc(=O)o2)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide",HBMNTNTZJMZXKP-UHFFFAOYSA-N,"InChI=1S/C19H17ClN2O4/c1-3-22(11-7-9-12(23)10-8-11)19(26)16-17(24)15-13(20)5-4-6-14(15)21(2)18(16)25/h4-10,23-24H,3H2,1-2H3",154699630,CCN(c1ccc(cc1)O)C(=O)c1c(c2c(cccc2n(C)c1=O)Cl)O,,
N-hydroxy-aminophenylharman,HDGKCLSJGPSPQX-UHFFFAOYSA-N,"InChI=1S/C18H15N3O/c1-12-18-16(10-11-19-12)15-4-2-3-5-17(15)21(18)14-8-6-13(20-22)7-9-14/h2-11,20,22H,1H3",154699631,Cc1c2c(ccn1)c1ccccc1n2c1ccc(cc1)NO,,
"(2S,3S,4S,5R)-6-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",HDKCICJCZJMUET-MBIBTLSJSA-N,"InChI=1S/C21H18O13/c22-6-1-2-8(9(24)3-6)17-18(13(26)12-10(25)4-7(23)5-11(12)32-17)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1",154699632,c1cc(c(cc1O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide,HDTYXEUHBXMELH-UHFFFAOYSA-N,"InChI=1S/C26H23ClN2O3/c1-17-22(16-25(31)28-14-13-18-5-3-2-4-6-18)23-15-21(30)11-12-24(23)29(17)26(32)19-7-9-20(27)10-8-19/h2-12,15,30H,13-14,16H2,1H3,(H,28,31)",154699633,Cc1c(CC(=NCCc2ccccc2)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O,,
3-Hydroxyibuprofen,HFAIHLSDLUYLQA-AXDSSHIGSA-N,"InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/t9?,10-/m0/s1",154699635,CC(Cc1ccc(cc1)[C@H](C)C(=O)O)CO,,
"R,S-3-Hydroxyibuprofen",HFAIHLSDLUYLQA-QVDQXJPCSA-N,"InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)/t9?,10-/m1/s1",154699636,CC(Cc1ccc(cc1)[C@@H](C)C(=O)O)CO,,
M3,HGEAEPSXNYOGMF-UHFFFAOYSA-N,"InChI=1S/C24H19F3O5/c25-24(26,27)16-6-8-17(23(30)31)19(11-16)13-5-7-18-21(10-13)32-12-15(22(18)29)9-14-3-1-2-4-20(14)28/h1-8,10-11,15,22,28-29H,9,12H2,(H,30,31)",154699637,c1ccc(c(c1)CC1COc2cc(ccc2C1O)c1cc(ccc1C(=O)O)C(F)(F)F)O,,
gavestinel 4-sulfate,HHDJDYHZOXVMIE-AATRIKPKSA-N,"InChI=1S/C18H12Cl2N2O7S/c19-9-7-13(20)16-12(17(18(24)25)22-14(16)8-9)5-6-15(23)21-10-1-3-11(4-2-10)29-30(26,27)28/h1-8,22H,(H,21,23)(H,24,25)(H,26,27,28)/b6-5+",154699638,c1cc(ccc1NC(=O)/C=C/c1c2c(cc(cc2[nH]c1C(=O)O)Cl)Cl)OS(=O)(=O)O,,
"cis, trans-5'-Hydroxy-thalidomide",HHTOWVWIVBSOKC-IENPIDJESA-N,"InChI=1S/C13H10N2O5/c16-9-5-8(10(17)14-11(9)18)15-12(19)6-3-1-2-4-7(6)13(15)20/h1-4,8-9,16H,5H2,(H,14,17,18)/t8-,9?/m0/s1",154699639,c1ccc2c(c1)C(=O)N([C@H]1CC(C(=O)N=C1O)O)C2=O,,
Dolasetron N-oxide,HISIYQCTEKKZGZ-KXFXSALQSA-N,"InChI=1S/C19H22N2O4/c22-18-10-21(24)12-5-11(18)6-13(21)8-14(7-12)25-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11?,12-,13+,14?,18-,21?/m1/s1",154699640,c1ccc2c(c1)c(c[nH]2)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2(=O)C[C@H]3O,,
3-Hydroxybenzo[a]pyrene,HIWUMYIKMBIYMX-UHFFFAOYSA-N,"InChI=1S/C20H12O/c1-2-4-14-11(3-1)9-12-6-8-16-19-13(10-17-20(16)21-17)5-7-15(14)18(12)19/h1-10,17,20H",154699641,c1ccc2c(c1)cc1ccc3c4c(=CC5C3O5)ccc2c14,,
"(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-1-oxo-2,3-dihydroinden-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",HJVSDNWYXFSKGL-XUCPCBLWSA-N,"InChI=1S/C28H33NO9/c30-20-13-19-17(12-21(20)37-28-25(34)23(32)24(33)26(38-28)27(35)36)11-18(22(19)31)10-15-6-8-29(9-7-15)14-16-4-2-1-3-5-16/h1-5,12-13,15,18,23-26,28,30,32-34H,6-11,14H2,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1",154699642,c1ccc(cc1)CN1CCC(CC1)CC1Cc2cc(c(cc2C1=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
N-acetyl-N-hydroxy-3-aminobenzanthrone,HKNUZKJRYBXLDZ-UHFFFAOYSA-N,"InChI=1S/C19H15NO3/c1-11(21)20(23)17-10-9-13-12-5-2-3-6-14(12)19(22)16-8-4-7-15(17)18(13)16/h2-10,15,17,23H,1H3",154699643,CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)c1ccccc21)O,,
"(2S)-3-(4-{[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]methoxy}phenyl)-2-(hydroxysulfanyl)propanecarbonyl isocyanate",HMEBITABBUPZPK-RDPSFJRHSA-N,"InChI=1S/C24H27NO6S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,31-22)12-30-18-7-5-17(6-8-18)11-20(32-29)23(28)25-13-26/h5-8,20,27,29H,9-12H2,1-4H3/t20-,24-/m0/s1",154699646,Cc1c(C)c2c(CC[C@@](C)(COc3ccc(cc3)C[C@@H](C(=O)N=C=O)SO)O2)c(C)c1O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-6-yl)oxyoxane-2-carboxylic acid",HNDAUHKJBIZLCM-DAZJWRSOSA-N,"InChI=1S/C21H18O9/c22-13-9-15(10-4-2-1-3-5-10)29-14-7-6-11(8-12(13)14)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1",154699647,c1ccc(cc1)c1cc(=O)c2cc(ccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]oxane-2-carboxylic acid",HNZWDCABYFRGNV-VDPKEQMDSA-N,"InChI=1S/C24H26O8/c1-3-5-13-7-9-17(25)15(11-13)16-12-14(6-4-2)8-10-18(16)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h3-4,7-12,19-22,24-28H,1-2,5-6H2,(H,29,30)/t19-,20-,21+,22-,24?/m0/s1",154699648,C=CCc1ccc(c(c1)c1cc(CC=C)ccc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"N-(2,10-dihydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",HOCPALPQPRWWDP-UHFFFAOYSA-N,"InChI=1S/C28H35N5O6/c1-14(2)27(26(37)32-13-23(35)33-21(7-8-22(33)34)28(32,38)39-27)30-25(36)16-9-18-17-5-4-6-19-24(17)15(11-29-19)10-20(18)31(3)12-16/h4-6,11,14,16,18,20-22,29,34,38H,7-10,12-13H2,1-3H3,(H,30,36)",154699650,CC(C)C1(C(=O)N2CC(=O)N3C(CCC3O)C2(O)O1)N=C(C1CC2c3cccc4c3c(CC2N(C)C1)c[nH]4)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1,3,3-trimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid",HQALKTAKXYTNKL-BTARYMNBSA-N,"InChI=1S/C16H24O8/c1-15(2)6-4-5-16(3,14(15)22)11(6)24-13-9(19)7(17)8(18)10(23-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7-,8-,9+,10-,11?,13?,16?/m0/s1",154699651,CC1(C)C2CCC(C)(C2OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methyl-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",HQLXUDIGPIDYSU-XTLXVGOWSA-N,"InChI=1S/C22H20O9/c1-10-7-8-13-12(9-10)14(23)19(18(29-13)11-5-3-2-4-6-11)30-22-17(26)15(24)16(25)20(31-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699652,Cc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",HSHFGCOYMJEKRT-RCCTZJQCSA-N,"InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-22(19-5-7-21(33)24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,22,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t22-,25-,26-,27+,28-,30?/m0/s1",154699653,CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(n2)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-O-methyl 5-O-pyrrolidin-3-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",HTLZEIXVGBRHFZ-UHFFFAOYSA-N,"InChI=1S/C20H23N3O6/c1-11-16(19(24)28-3)18(13-5-4-6-14(9-13)23(26)27)17(12(2)22-11)20(25)29-15-7-8-21-10-15/h4-6,9,15,18,21-22H,7-8,10H2,1-3H3",154699654,CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OC1CCNC1)C(=O)OC,,
8-Hydroxy-N-desmethylclomipramine,HURXSDYLRQSNES-UHFFFAOYSA-N,"InChI=1S/C18H21ClN2O/c1-20-10-3-11-21-16-4-2-5-18(22)15(16)9-7-13-6-8-14(19)12-17(13)21/h2,4-6,8,12,20,22H,3,7,9-11H2,1H3",154699655,CNCCCN1c2cccc(c2CCc2ccc(cc12)Cl)O,,
"Aminoflavone, C3-hydroxy",HUSFKTRIHYXGPZ-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O3/c1-5-10(18)12(21)9-13(22)14(23)15(24-16(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4,23H,20-21H2,1H3",154699656,Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)O)N)F,Aminoflavone M-IV,
"7,8,9,10-tetrahydrobenzo[a]pyren-7-yl hydrogen sulfate",HUTQGIULASXZMJ-UHFFFAOYSA-N,"InChI=1S/C20H16O4S/c21-25(22,23)24-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18H,2,5-6H2,(H,21,22,23)",154699657,c1cc2ccc3cc4c(CCCC4OS(=O)(=O)O)c4ccc(c1)c2c34,,
"(3Z)-3-[(2E)-2-[1-[(E)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",HVAVRRBYXYEBNC-MHCIVVCXSA-N,"InChI=1S/C28H44O2/c1-19(2)28(6,30)17-15-21(4)25-13-14-26-22(8-7-16-27(25,26)5)10-11-23-18-24(29)12-9-20(23)3/h10-11,15,17,19,21,24-26,29-30H,3,7-9,12-14,16,18H2,1-2,4-6H3/b17-15+,22-10+,23-11-",154699658,CC(C)C(C)(/C=C/C(C)C1CCC2/C(=C/C=C\3/CC(CCC3=C)O)/CCCC12C)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid",HVFINIMQRFKIPD-PACLMXLRSA-N,"InChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16?/m0/s1",154699659,CCCOC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",HVZUFDAWJOXFQU-QAKXDBDYSA-N,"InChI=1S/C22H20O11/c1-30-14-6-11-13(31-8-12(16(11)24)9-2-4-10(23)5-3-9)7-15(14)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22?/m0/s1",154699661,COc1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)occ(c1ccc(cc1)O)c2=O,,
N-Ac-PCBC-SO,HWPJYCDRWJJGFK-GPCKVJEVSA-N,"InChI=1S/C7H6Cl5NO3S/c8-3(5(10)11)4(9)6(12)17(16)1-2(13)7(14)15/h2H,1,13H2,(H,14,15)/b6-4+/t2-,17?/m0/s1",154699662,C([C@@H](C(=O)O)N)S(=O)/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl,,
ABT-438 Hydroxy,HXOAUZPJYPAHKC-UHFFFAOYSA-N,"InChI=1S/C16H16N2O2S/c1-11(18-16(17)20)7-8-13-9-10-14(21-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19H,1H3,(H3,17,18,20)",154699663,CC(C#Cc1ccc(C(c2ccccc2)O)s1)NC(=N)O,,
3-aminobenzanthrone,HXXLZOYCGAVCRU-UHFFFAOYSA-N,"InChI=1S/C17H13NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9,13,15H,18H2",154699664,c1ccc2c(c1)C1=C3C(C=CC=C3C2=O)C(C=C1)N,,
"2-(3-{4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl}propyl)-5-(1,2,4-triazol-4-yl)-1H-indole",HYDKUVPEVOHALC-UHFFFAOYSA-N,"InChI=1S/C25H29FN6/c26-22-4-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-5-23-16-21-17-24(6-7-25(21)29-23)32-18-27-28-19-32/h1,3-4,6-7,15-19,29H,2,5,8-14H2",154699665,c1cc(CCN2CCN(CCCc3cc4cc(ccc4[nH]3)n3cnnc3)CC2)cc(c1)F,l_775606,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-2-[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoyl]oxyoxane-2-carboxylic acid",HYNPRXQATWYSER-KFXNSFBMSA-N,"InChI=1S/C28H30N2O11/c1-15-13-18(14-31)30-27(29-15)40-23(25(37)41-26-21(34)19(32)20(33)22(39-26)24(35)36)28(38-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19-23,26,31-34H,14H2,1-2H3,(H,35,36)/t19-,20-,21+,22-,23+,26?/m0/s1",154699666,Cc1cc(CO)nc(n1)O[C@H](C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(c1ccccc1)(c1ccccc1)OC,,
N-Carbamoyllorcaserin,IBYCTQTUVCNSJC-UHFFFAOYSA-N,"InChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)",154699667,CC1CN(CCc2ccc(cc12)Cl)C(=O)O,,
morphine,ICXVGHUORQNRQF-NOSXKOESSA-N,"InChI=1S/C17H19NO3/c1-18-7-10-6-9-2-4-12(19)15-14(9)17(8-18)11(10)3-5-13(20)16(17)21-15/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1",154699668,CN1C[C@@H]2Cc3ccc(c4c3[C@]3(C1)[C@@H]2C=C[C@H]([C@@H]3O4)O)O,,
"(2S,3S,4S,5R)-6-[3-(carboxymethyl)-4-(2,6-dichloroanilino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",IDADOEOUYMZXRJ-BCHVZBRRSA-N,"InChI=1S/C20H19Cl2NO9/c21-10-2-1-3-11(22)14(10)23-12-5-4-9(6-8(12)7-13(24)25)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h1-6,15-18,20,23,26-28H,7H2,(H,24,25)(H,29,30)/t15-,16-,17+,18-,20?/m0/s1",154699669,c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",IDRSJGHHZXBATQ-DAZJWRSOSA-N,"InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1",154699670,c1ccc(cc1)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"1-[4-[1-methyl-7-[(5-methylpyridin-2-yl)amino]-3-propylpyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]ethanone",IEINBJNPVKYPFR-UHFFFAOYSA-N,"InChI=1S/C21H28N8O/c1-5-6-16-18-19(27(4)26-16)20(23-17-8-7-14(2)13-22-17)25-21(24-18)29-11-9-28(10-12-29)15(3)30/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24,25)",154699671,CCCc1c2c(c(Nc3ccc(C)cn3)nc(n2)N2CCN(CC2)C(=O)C)n(C)n1,,
onapristone,IEXUMDBQLIVNHZ-MKNNCVFRSA-N,"InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26+,28+,29+/m0/s1",154699672,C[C@@]12C[C@H](c3ccc(cc3)N(C)C)C3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]2(CCCO)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",IEYYAUPNGATRNW-XTLXVGOWSA-N,"InChI=1S/C22H20O12/c1-31-13-6-8(2-5-11(13)24)18-19(14(25)10-4-3-9(23)7-12(10)32-18)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22?/m0/s1",154699673,COc1cc(ccc1O)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"1,3-dichloro-7-oxabicyclo[4.1.0]hepta-3,5-diene-2-carbonitrile",IFPXJNRREXKNOF-UHFFFAOYSA-N,"InChI=1S/C7H3Cl2NO/c8-5-1-2-6-7(9,11-6)4(5)3-10/h1-2,4H",154699674,C1=C(C(C#N)C2(C(=C1)O2)Cl)Cl,,
3-Iodobenzoyl glyucuronide,IFVFOZXNBDJIJC-XFVPOMSTSA-N,"InChI=1S/C13H13IO8/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)/t7-,8-,9+,10-,13?/m0/s1",154699675,c1cc(cc(c1)I)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[[5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-2,1,3-benzothiadiazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",IGBNEBKYFXFREK-ZAOAHOKWSA-N,"InChI=1S/C15H16ClN5O7S/c16-4-3-5(27-14-11(24)9(22)10(23)12(28-14)13(25)26)7-8(21-29-20-7)6(4)19-15-17-1-2-18-15/h3,9-12,14,22-24H,1-2H2,(H,25,26)(H2,17,18,19)/t9-,10-,11+,12-,14?/m0/s1",154699676,C1CNC(=N1)Nc1c(cc(c2c1nsn2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
nnal,IJGFYZIMQQPUTE-VIFPVBQESA-N,"InChI=1S/C10H13N3O3/c1-13(12-16)6-4-9(14)10(15)8-3-2-5-11-7-8/h2-3,5,7,9,14H,4,6H2,1H3/t9-/m0/s1",154699677,CN(CC[C@@H](C(=O)c1cccnc1)O)N=O,,
Diphenylamine N-glucuronide,IJMCZAXZUZCSEO-UHFFFAOYSA-N,"InChI=1S/C18H19NO6/c20-13-14(21)16(18(23)24)25-17(15(13)22)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,20-22H,(H,23,24)",154699678,c1ccc(cc1)N(c1ccccc1)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"3-[3-[3-(5-hydroxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid",IKASYDCFWNCNOM-UHFFFAOYSA-N,"InChI=1S/C22H27N5O5/c28-18-7-8-23-21-16(18)5-4-15(25-21)2-1-9-26-10-11-27(22(26)32)17(12-20(30)31)14-3-6-19(29)24-13-14/h3-6,13,17-18,28H,1-2,7-12H2,(H,23,25)(H,24,29)(H,30,31)",154699679,C(Cc1ccc2C(CCNc2n1)O)CN1CCN(C(CC(=O)O)c2ccc(nc2)O)C1=O,,
"7-methylbenzo[c]acridine-5,6-diol",INGRZFICWPSFBH-UHFFFAOYSA-N,"InChI=1S/C18H13NO2/c1-10-11-6-4-5-9-14(11)19-16-12-7-2-3-8-13(12)17(20)18(21)15(10)16/h2-9,20-21H,1H3",154699680,Cc1c2ccccc2nc2c3ccccc3c(c(c12)O)O,,
8alpha-Hydroxy-delta-9-Tetrahydrocannabinol,INKUWBOHCFHXTJ-PWZMFNOBSA-N,"InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16?,17-/m1/s1",154699681,CCCCCc1cc(c2[C@@H]3C=C(C)[C@@H](CC3C(C)(C)Oc2c1)O)O,,
8-Hydroxy-delta-9-Tetrahydrocannabinol,INKUWBOHCFHXTJ-YNPPLXCJSA-N,"InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17?/m1/s1",154699682,CCCCCc1cc(c2[C@@H]3C=C(C)C(C[C@H]3C(C)(C)Oc2c1)O)O,,
"[(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-8-[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-acetyloxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate",INQNSBMQHRJSME-NNLACWEBSA-N,"InChI=1S/C40H65NO15/c1-18-16-40(17-48-40)37(45)22(5)33(52-26(9)42)20(3)24(7)51-38(46)23(6)34(55-31-15-30(47-13)35(25(8)50-31)53-27(10)43)21(4)32(18)56-39-36(54-28(11)44)29(41-12)14-19(2)49-39/h18-25,29-36,39,41H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24+,25-,29-,30-,31-,32-,33-,34-,35-,36+,39-,40+/m0/s1",154699683,C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@H]([C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)NC)OC(=O)C)O[C@H]1C[C@@H]([C@H]([C@H](C)O1)OC(=O)C)OC)OC(=O)C,,
"2-[2-(2,6-dichloroanilino)-5-sulfooxyphenyl]acetic acid",INWWIJJNGBIMAN-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO6S/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(23-24(20,21)22)6-8(12)7-13(18)19/h1-6,17H,7H2,(H,18,19)(H,20,21,22)",154699684,c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)OS(=O)(=O)O)Cl,,
"7-[8-(2,2-dimethylbutanoyloxy)-3,5-dihydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid",IOYVNFOBXVZCQG-UHFFFAOYSA-N,"InChI=1S/C25H40O8/c1-6-25(4,5)24(32)33-20-9-13(2)23(31)18-12-19(28)14(3)17(22(18)20)8-7-15(26)10-16(27)11-21(29)30/h12-17,20,22,26-28,31H,6-11H2,1-5H3,(H,29,30)",154699685,CCC(C)(C)C(=O)OC1CC(C)C(=C2C=C(C(C)C(CCC(CC(CC(=O)O)O)O)C12)O)O,,
3-(2-aminopropyl)-4-methoxycyclohexan-1-ol,IPNIOEZCSLMIQL-UHFFFAOYSA-N,"InChI=1S/C10H21NO2/c1-7(11)5-8-6-9(12)3-4-10(8)13-2/h7-10,12H,3-6,11H2,1-2H3",154699686,CC(CC1CC(CCC1OC)O)N,,
"(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile",IQVLXQZAOGCLEE-RUZDIDTESA-N,"InChI=1S/C25H34N2O3/c1-19(2)25(18-26,21-8-6-9-22(17-21)28-3)13-7-14-27-15-12-20-10-11-23(29-4)24(16-20)30-5/h6,8-11,16-17,19,27H,7,12-15H2,1-5H3/t25-/m1/s1",154699688,CC(C)[C@@](CCCNCCc1ccc(c(c1)OC)OC)(C#N)c1cccc(c1)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",ISGQTBOKFBDQPU-MBIBTLSJSA-N,"InChI=1S/C21H18O11/c22-9-3-1-2-8(6-9)17-18(13(24)11-5-4-10(23)7-12(11)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1",154699689,c1cc(cc(c1)O)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
gavestinel 4-O-acyl glucuronide,ITRQKRDZGOCGMA-COEUMGADSA-N,"InChI=1S/C24H20Cl2N2O9/c25-10-8-13(26)16-12(6-7-15(29)27-11-4-2-1-3-5-11)17(28-14(16)9-10)23(35)37-24-20(32)18(30)19(31)21(36-24)22(33)34/h1-9,18-21,24,28,30-32H,(H,27,29)(H,33,34)/b7-6+/t18-,19-,20+,21-,24?/m0/s1",154699690,c1ccc(cc1)N=C(/C=C/c1c2c(cc(cc2[nH]c1C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)Cl)O,,
"2p-Hydroxychalcone, 2p-hydroxy-glucuronide",IUCWBJDYFOIRIB-QLTJWYTESA-N,"InChI=1S/C21H20O8/c22-14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-10+/t16-,17-,18+,19-,21+/m0/s1",154699691,c1ccc(cc1)/C=C/C(=O)c1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
8-Hydroxynevirapine O-glucuronide,IVZWGLRSSHUFTI-IQSUWLOCSA-N,"InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21?/m0/s1",154699692,Cc1ccnc2c1N=C(c1cc(cnc1N2C1CC1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",IWDGVDFFCRPYDE-GWQNJANKSA-N,"InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)19-20(15(24)13-9-12(31-2)7-8-14(13)32-19)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1",154699693,COc1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol",IWTQTBVQUABYQV-UHFFFAOYSA-N,"InChI=1S/C10H18O2S/c1-7(11)10-6-8-4-2-3-5-9(8)13(10)12/h7-11H,2-6H2,1H3",154699694,CC(C1CC2CCCCC2S1=O)O,,
"(S)-mianserin, 8-hydroxy",IXAPYQICIDTITB-GOSISDBHSA-N,"InChI=1S/C18H20N2O/c1-19-8-9-20-17-11-15(21)7-6-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3/t18-/m1/s1",154699695,CN1CCN2c3cc(ccc3Cc3ccccc3[C@H]2C1)O,,
"(R)-mianserin, 8-hydroxy",IXAPYQICIDTITB-SFHVURJKSA-N,"InChI=1S/C18H20N2O/c1-19-8-9-20-17-11-15(21)7-6-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3/t18-/m0/s1",154699696,CN1CCN2c3cc(ccc3Cc3ccccc3[C@@H]2C1)O,,
cp_125_611,IZRHKURJIQCXMT-AEFFLSMTSA-N,"InChI=1S/C19H21F3N2O2/c20-19(21,22)26-15-8-9-17(25)14(11-15)12-24-16-7-4-10-23-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,23-25H,4,7,10,12H2/t16-,18+/m1/s1",154699698,c1ccc(cc1)[C@H]1[C@@H](CCCN1)NCc1cc(ccc1O)OC(F)(F)F,,
DIHYDROQINGHAOSU,IZUFEMLWLHVKQB-UHFFFAOYSA-N,"InChI=1S/C16H26O5/c1-9-6-7-12-10(2)13(17)18-14-16(12)11(9)5-4-8-15(3,19-14)20-21-16/h9-14,17H,4-8H2,1-3H3",154699699,CC1CCC2C(C)C(O)OC3C42C1CCCC(C)(O3)OO4,,
n_ac_ffvc,JAZJDNUIJLZFSZ-GZNKVARCSA-N,"InChI=1S/C9H11F4NO4S/c1-4(15)14-5(9(16)17)2-19-8(13)6(7(11)12)18-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-/m0/s1",154699700,CC(=N[C@@H](CS/C(=C(\C(F)F)/OCF)/F)C(=O)O)O,,
"(2S,3S,4S,5R)-6-[[(8R,9S,10R,13S,14S,15S,17R)-13-ethyl-17-ethynyl-15-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",JBEHDKDCZHVUAQ-BRKKTWJOSA-N,"InChI=1S/C28H38O8/c1-4-27-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(27)18(29)13-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,8,16-24,26,29-32H,3-4,6-7,9-13H2,1H3,(H,33,34)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1",154699701,CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1[C@H](C[C@]2(C#C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",JBVKRKSXSQNJOP-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-11-7-8-13-12(9-11)14(23)19(18(30-13)10-5-3-2-4-6-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699702,COc1ccc2c(c1)c(=O)c(c(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodophenoxy)oxane-2-carboxylic acid",JDROCSGCMQVIRT-SDQGTYQYSA-N,"InChI=1S/C12H13IO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1",154699703,c1cc(ccc1I)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
4-Hydroxyifosfamide,JHUJMHKRHQPBRG-LGTFYCNTSA-N,"InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)/t7?,15-/m1/s1",154699704,C1CO[P@](=O)(NCCCl)N(CCCl)C1O,,
(3Z)-5-{3-benzenesulfonamido-6-hydroxybicyclo[2.2.1]heptan-2-yl}pent-3-enoic acid,JJKBBLIIFRKQPZ-PLNGDYQASA-N,"InChI=1S/C18H23NO5S/c20-16-11-12-10-15(16)14(8-4-5-9-17(21)22)18(12)19-25(23,24)13-6-2-1-3-7-13/h1-7,12,14-16,18-20H,8-11H2,(H,21,22)/b5-4-",154699705,c1ccc(cc1)S(=O)(=O)NC1C2CC(C1C/C=C\CC(=O)O)C(C2)O,,
"(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",JKFUJEONKRJCFG-XTLXVGOWSA-N,"InChI=1S/C22H20O13/c1-32-8-5-11(25)13-12(6-8)33-18(7-2-3-9(23)10(24)4-7)19(14(13)26)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)/t15-,16-,17+,20-,22?/m0/s1",154699706,COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"4-[2-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine-2-carbonitrilium",JKWKMCHCIBXGTI-ZBCYVVTKSA-O,"InChI=1S/C19H16N6O6/c20-8-11-7-10(3-6-22-11)17-23-16(9-1-4-21-5-2-9)24-25(17)18-14(28)12(26)13(27)15(31-18)19(29)30/h1-7,12-15,18,26-28H,(H,29,30)/p+1/t12-,13-,14+,15-,18?/m0/s1",154699707,c1cnccc1c1nc(c2ccnc(c2)C#[NH+])n(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1,,
N-Ac-FFVC-SO,JMSBQPHJPYIRCM-VBWAOCSMSA-N,"InChI=1S/C9H11F4NO5S/c1-4(15)14-5(9(16)17)2-20(18)8(13)6(7(11)12)19-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-,20?/m0/s1",154699710,CC(=N[C@@H](CS(=O)/C(=C(\C(F)F)/OCF)/F)C(=O)O)O,,
1-[[3-(3-hydroxypropoxy)phenyl]methyl]piperidin-2-ol,JOBXIACVHWADOM-UHFFFAOYSA-N,"InChI=1S/C15H23NO3/c17-9-4-10-19-14-6-3-5-13(11-14)12-16-8-2-1-7-15(16)18/h3,5-6,11,15,17-18H,1-2,4,7-10,12H2",154699711,C1CCN(Cc2cccc(c2)OCCCO)C(C1)O,,
1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea,JONJCOZHGBDTBN-LBPRGKRZSA-N,"InChI=1S/C16H16N2O2S/c1-12(18(20)16(17)19)7-8-14-9-10-15(21-14)11-13-5-3-2-4-6-13/h2-6,9-10,12,20H,11H2,1H3,(H2,17,19)/t12-/m0/s1",154699712,C[C@@H](C#Cc1ccc(Cc2ccccc2)s1)N(C(=N)O)O,,
"2-amino-5-[[1-(carboxymethylamino)-3-[(5,6-dihydroxy-2,3-dihydro-1H-indol-7-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",JOVSHRUXLSHZEU-UHFFFAOYSA-N,"InChI=1S/C18H24N4O8S/c19-9(18(29)30)1-2-12(24)22-10(17(28)21-6-13(25)26)7-31-16-14-8(3-4-20-14)5-11(23)15(16)27/h5,9-10,20,23,27H,1-4,6-7,19H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)",154699713,C(CC(=NC(CSc1c2c(CCN2)cc(c1O)O)C(=NCC(=O)O)O)O)C(C(=O)O)N,,
"[5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-2,1,3-benzothiadiazol-7-yl] hydrogen sulfate",JPCZEGIHCYSSMV-UHFFFAOYSA-N,"InChI=1S/C9H8ClN5O4S2/c10-4-3-5(19-21(16,17)18)7-8(15-20-14-7)6(4)13-9-11-1-2-12-9/h3H,1-2H2,(H2,11,12,13)(H,16,17,18)",154699714,C1CNC(=N1)Nc1c(cc(c2c1nsn2)OS(=O)(=O)O)Cl,,
"5-chloro-N-ethyl-4,7-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",JQKWEWTUEMBDKZ-UHFFFAOYSA-N,"InChI=1S/C19H17ClN2O4/c1-3-22(11-7-5-4-6-8-11)19(26)16-17(24)15-13(20)9-12(23)10-14(15)21(2)18(16)25/h4-10,23-24H,3H2,1-2H3",154699716,CCN(c1ccccc1)C(=O)c1c(c2c(cc(cc2n(C)c1=O)O)Cl)O,,
2-Hydroxy-(s)-tomoxetine,JQNRSAPXUBOGPP-QGZVFWFLSA-N,"InChI=1S/C17H21NO2/c1-14-7-5-6-10-16(14)20-17(11-12-18-13-19)15-8-3-2-4-9-15/h2-10,17-19H,11-13H2,1H3/t17-/m1/s1",154699717,Cc1ccccc1O[C@H](CCNCO)c1ccccc1,,
"(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",JRFRKYIWFYUIBM-GWQNJANKSA-N,"InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)19-20(15(25)11-5-4-10(24)8-13(11)33-19)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23-24,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,21-,23?/m0/s1",154699718,COc1ccc(cc1OC)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"1-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-ol",JSXLNAYXPFDCKT-UHFFFAOYSA-N,"InChI=1S/C16H18N4OS/c1-10-8-11-15(20-7-6-17-9-14(20)21)18-12-4-2-3-5-13(12)19-16(11)22-10/h2-5,8,14,17,19,21H,6-7,9H2,1H3",154699719,Cc1cc2C(=Nc3ccccc3Nc2s1)N1CCNCC1O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]oxane-2-carboxylic acid",JTACAMOIQSBONP-VAZBFKODSA-O,"InChI=1S/C25H23NO10/c1-32-22-14-9-26-5-4-12-7-17-18(34-10-33-17)8-13(12)15(26)6-11(14)2-3-16(22)35-25-21(29)19(27)20(28)23(36-25)24(30)31/h2-3,6-9,19-21,23,25,27-29H,4-5,10H2,1H3/p+1/t19-,20-,21+,23-,25?/m0/s1",154699720,COc1c2c[n+]3CCc4cc5c(cc4c3cc2ccc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OCO5,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenyl]methoxy]oxane-2-carboxylic acid",JTFZJNBQBJLYRG-RBEFBJKVSA-N,"InChI=1S/C23H29NO8/c1-24-12-11-17(14-7-3-2-4-8-14)31-16-10-6-5-9-15(16)13-30-23-20(27)18(25)19(26)21(32-23)22(28)29/h2-10,17-21,23-27H,11-13H2,1H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1",154699721,CNCC[C@H](c1ccccc1)Oc1ccccc1COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
N-[3-hydroxy-4-(1-oxidopyridin-1-ium-3-yl)-4-oxobutyl]-N-methylnitrous amide,JVFIHEHIBULHPA-UHFFFAOYSA-N,"InChI=1S/C10H13N3O4/c1-12(11-16)6-4-9(14)10(15)8-3-2-5-13(17)7-8/h2-3,5,7,9,14H,4,6H2,1H3",154699723,CN(CCC(C(=O)c1cccn(=O)c1)O)N=O,,
4-[5-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine,JXAHDPSVNVHDEW-UHFFFAOYSA-N,"InChI=1S/C23H21FN4O2S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(17-8-10-19(24)11-9-17)27-23(28-22)31(2,29)30/h3-15H,1-2H3,(H,25,26)(H,27,28)",154699724,CC(c1ccccc1)Nc1cc(ccn1)c1c(c2ccc(cc2)F)nc([nH]1)S(=O)(=O)C,,
"(2S,3S,4S,5R)-6-(4-bromophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",JXGQMTXMLLENJP-SDQGTYQYSA-N,"InChI=1S/C12H13BrO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1",154699725,c1cc(ccc1Br)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"dibenzo(a,h)anthracene 3,4-epoxide",JXNLSXIURKVPSX-UHFFFAOYSA-N,"InChI=1S/C22H16O/c1-2-4-16-13(3-1)5-6-14-12-20-15(11-19(14)16)7-8-18-17(20)9-10-21-22(18)23-21/h1,3,5-12,21-22H,2,4H2",154699726,C1=Cc2ccc3cc4c(ccc5c4C=CC4C5O4)cc3c2CC1,,
"33-[(E)-1,6-dihydroxy-2-methylhex-4-enyl]-30-ethyl-12-(2-hydroxyethoxymethyl)-1,4,7,10,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",JYCRZIQUYSGOPA-OCOZRVBESA-N,"InChI=1S/C64H115N11O15/c1-23-44-59(84)69(16)34-50(78)70(17)46(30-36(2)3)57(82)68-51(40(10)11)63(88)71(18)47(31-37(4)5)56(81)65-43(15)55(80)67-45(35-90-29-28-77)60(85)72(19)48(32-38(6)7)61(86)73(20)49(33-39(8)9)62(87)74(21)52(41(12)13)64(89)75(22)53(58(83)66-44)54(79)42(14)26-24-25-27-76/h24-25,36-49,51-54,76-77,79H,23,26-35H2,1-22H3,(H,65,81)(H,66,83)(H,67,80)(H,68,82)/b25-24+",154699727,CCC1C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(COCCO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C(C)C/C=C/CO)O)C(=N1)O)O)O)O,,
"6-hydroxy-5-methyl-2-[(5-methyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one",JYPWLTMVUIKYGC-UHFFFAOYSA-N,"InChI=1S/C17H18N4O3/c1-9-11(19-17(24)18-9)8-21-7-6-12-14(16(21)23)10-4-3-5-13(22)15(10)20(12)2/h3-5,22H,6-8H2,1-2H3,(H2,18,19,24)",154699728,Cc1c(CN2CCc3c(c4cccc(c4n3C)O)C2=O)[nH]c(n1)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,8-trichlorodibenzo-p-dioxin-2-yl)oxyoxane-2-carboxylic acid",KAHALRUUUAHVDH-PDHYLSHYSA-N,"InChI=1S/C18H13Cl3O9/c19-5-1-9-10(2-6(5)20)28-12-4-8(7(21)3-11(12)27-9)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h1-4,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1",154699729,c1c(c(cc2c1Oc1cc(c(cc1O2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)Cl)Cl,,
2-ethoxy-4-[2-[[1-[2-(4-hydroxybutylamino)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic acid,KAVQVMXQUQWQJZ-UHFFFAOYSA-N,"InChI=1S/C26H36N2O5/c1-4-33-24-16-19(11-12-21(24)26(31)32)17-25(30)28-23(15-18(2)3)20-9-5-6-10-22(20)27-13-7-8-14-29/h5-6,9-12,16,18,23,27,29H,4,7-8,13-15,17H2,1-3H3,(H,28,30)(H,31,32)",154699730,CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)C)c1ccccc1NCCCCO)O,,
"5-chloro-N-ethyl-4,8-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",KBIYOPLLPLGYEU-UHFFFAOYSA-N,"InChI=1S/C19H17ClN2O4/c1-3-22(11-7-5-4-6-8-11)19(26)15-17(24)14-12(20)9-10-13(23)16(14)21(2)18(15)25/h4-10,23-24H,3H2,1-2H3",154699731,CCN(c1ccccc1)C(=O)c1c(c2c(ccc(c2n(C)c1=O)O)Cl)O,,
"(2S,3S,4S,5R)-6-[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",KBQRFMVIJNGKLT-RBQCFVEXSA-N,"InChI=1S/C13H18ClN3O9/c1-5-15-3-7(17(23)24)16(5)4-6(2-14)25-13-10(20)8(18)9(19)11(26-13)12(21)22/h3,6,8-11,13,18-20H,2,4H2,1H3,(H,21,22)/t6?,8-,9-,10+,11-,13?/m0/s1",154699732,Cc1ncc(n1CC(CCl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)N(=O)=O,,
"(2S,3S,4S,5R)-6-[[(4R,4aR,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",KCPRJVDBLLJBMF-GONAIESISA-N,"InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12?,15-,16-,17+,19-,20-,22?,23-/m0/s1",154699733,CN1CC[C@]23[C@H]4CCC([C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(R)-mianserin, 8-hydroxy-N-desmethyl",KDLZTAPNHXUVCE-KRWDZBQOSA-N,"InChI=1S/C17H18N2O/c20-14-6-5-13-9-12-3-1-2-4-15(12)17-11-18-7-8-19(17)16(13)10-14/h1-6,10,17-18,20H,7-9,11H2/t17-/m0/s1",154699734,c1ccc2c(c1)Cc1ccc(cc1N1CCNC[C@@H]21)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",KDULJPKZESDTFK-QAKXDBDYSA-N,"InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)15-9-14(23)13-7-6-12(8-16(13)31-15)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1",154699735,COc1ccc(cc1)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"5-Hydroxy-3p,4p,5p-trimethoxyflavone, 7-O-glucuronide",KEMQFZFXWQLCKM-MJRVOHGCSA-N,"InChI=1S/C24H24O13/c1-32-15-4-9(5-16(33-2)21(15)34-3)13-8-12(26)17-11(25)6-10(7-14(17)36-13)35-24-20(29)18(27)19(28)22(37-24)23(30)31/h4-8,18-20,22,24-25,27-29H,1-3H3,(H,30,31)/t18-,19-,20+,22-,24+/m0/s1",154699736,COc1cc(cc(c1OC)OC)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(1,2,4-trioxo-1,3-thiazolidin-5-yl)methyl]benzamide",KEOXSUOAVNEEMC-UHFFFAOYSA-N,"InChI=1S/C20H17F3N2O5S/c1-30-15-8-12(9-16-18(27)25-19(28)31(16)29)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)",154699737,COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)CC1C(=NC(=O)S1=O)O,,
Dehydroxyzyleuton sulfoxide,KGUIRZVMBWMQQZ-RWNHWRGESA-N,"InChI=1S/C11H12N2O2S/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)16(10)15/h2-7H,1H3,(H3,12,13,14)/t7-,16?/m0/s1",154699738,C[C@@H](c1cc2ccccc2s1=O)NC(=N)O,,
"Aflatoxin B1- exo-8,9-oxide ",KHBXRZGALJGBPA-LMEGTBPZSA-N,"InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14?,16+,17?/m1/s1",154699739,COc1cc2c([C@@H]3C4C(O4)O[C@@H]3O2)c2c1c1CCC(=O)c1c(=O)o2,,
"(2S,3S,4S,5R)-6-[3-[2-(carboxymethoxy)-2-oxoethyl]-4-(2,6-dichloroanilino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",KIMYHIOPHVHXGR-QAKXDBDYSA-N,"InChI=1S/C22H21Cl2NO11/c23-11-2-1-3-12(24)16(11)25-13-5-4-10(6-9(13)7-15(28)34-8-14(26)27)35-22-19(31)17(29)18(30)20(36-22)21(32)33/h1-6,17-20,22,25,29-31H,7-8H2,(H,26,27)(H,32,33)/t17-,18-,19+,20-,22?/m0/s1",154699740,c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)OCC(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
Aminoflavone M-II O-sulfate,KIZLKKOSCJAZHD-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O6S/c1-6-13(18)15(21-27-28(23,24)25)12-10(22)5-11(26-16(12)14(6)19)7-2-3-9(20)8(17)4-7/h2-5,21H,20H2,1H3,(H,23,24,25)",154699741,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)NOS(=O)(=O)O)F,,
"(2S,3S,4S,5R)-6-[3-(1,5-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)cyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",KJVMQZNJQDWAMS-RXEJOWTBSA-N,"InChI=1S/C18H24N2O10/c1-18(15(26)19-17(28)20(2)16(18)27)7-4-3-5-8(6-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h6,8-12,14,21-23H,3-5H2,1-2H3,(H,24,25)(H,19,26,28)/t8?,9-,10-,11+,12-,14?,18?/m0/s1",154699742,CC1(C2=CC(CCC2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=NC(=O)N(C)C1=O)O,,
5-chloro-2-(1-hydroxybutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde,KMCNHKMBFGXFMW-UHFFFAOYSA-N,"InChI=1S/C22H21ClN6O2/c1-2-5-19(31)22-24-20(23)18(13-30)29(22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-25-27-28-26-21/h3-4,6-11,13,19,31H,2,5,12H2,1H3,(H,25,26,27,28)",154699743,CCCC(c1nc(c(C=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)Cl)O,,
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-(methylamino)phenyl]prop-2-en-1-one,KMDOGQAGZRZRPI-NYYWCZLTSA-N,"InChI=1S/C19H17N3O/c1-20-17-7-2-15(3-8-17)4-11-19(23)16-5-9-18(10-6-16)22-13-12-21-14-22/h2-14,20H,1H3/b11-4+",154699744,CNc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)n1ccnc1,,
"(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[1-(1,5-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-3-oxocyclohexyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",KOIDTVHMKHPOSM-CVXASFDDSA-N,"InChI=1S/C22H31N5O10S/c1-21(18(35)26-20(37)27(2)19(21)36)22(7-3-4-11(28)8-22)38-10-13(16(32)24-9-15(30)31)25-14(29)6-5-12(23)17(33)34/h12-13H,3-10,23H2,1-2H3,(H,24,32)(H,25,29)(H,30,31)(H,33,34)(H,26,35,37)/t12-,13-,21?,22?/m0/s1",154699745,CC1(C(=NC(=O)N(C)C1=O)O)C1(CCCC(=O)C1)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"1-[3-(4-{3-chloro-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}piperazin-1-yl)propyl]-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one",KOPPHSPBFWSOBD-RDGATRHJSA-N,"InChI=1S/C25H32ClN5O4/c1-2-23-27-31(24(33)30(23)15-16-34-19-7-4-3-5-8-19)10-6-9-28-11-13-29(14-12-28)25-18-20(26)21(32)17-22(25)35-25/h3-5,7-8,17-18,22,32H,2,6,9-16H2,1H3/t22-,25+/m1/s1",154699746,CCc1nn(CCCN2CCN(CC2)[C@]23C=C(C(=C[C@H]2O3)O)Cl)c(=O)n1CCOc1ccccc1,,
"17-[2-[4-[6-(3-hydroxypyrrolidin-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one",KPYNFQOGMHAHOB-UHFFFAOYSA-N,"InChI=1S/C38H52N6O3/c1-25-20-31-29-7-6-26-21-27(45)8-11-37(26,2)30(29)9-12-38(31,3)35(25)32(47)24-41-16-18-42(19-17-41)33-22-34(44-15-10-28(46)23-44)40-36(39-33)43-13-4-5-14-43/h8-9,11,21-22,25,28-29,31,35,46H,4-7,10,12-20,23-24H2,1-3H3",154699747,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCC(C1)O,,
Hydroxy-DA-8164,KRWOGNNCCRDBOG-UHFFFAOYSA-N,"InChI=1S/C25H36N6O5S/c1-5-13-36-21-9-8-18(37(34,35)26-11-10-17-7-6-12-30(17)3)15-19(21)24-27-22-20(14-16(2)32)29-31(4)23(22)25(33)28-24/h8-9,15-17,26,32H,5-7,10-14H2,1-4H3,(H,27,28,33)",154699748,CCCOc1ccc(cc1c1nc2c(CC(C)O)nn(C)c2c(=O)[nH]1)S(=O)(=O)NCCC1CCCN1C,,
Hydroxy-DA-8164,KSZBTWZMSAEQBI-UHFFFAOYSA-N,"InChI=1S/C25H36N6O5S/c1-5-14-36-20-10-9-17(37(34,35)26-12-11-16-8-7-13-30(16)3)15-18(20)24-27-22-21(19(32)6-2)29-31(4)23(22)25(33)28-24/h9-10,15-16,19,26,32H,5-8,11-14H2,1-4H3,(H,27,28,33)",154699749,CCCOc1ccc(cc1c1nc2c(C(CC)O)nn(C)c2c(=O)[nH]1)S(=O)(=O)NCCC1CCCN1C,,
"(2S,3S,4S,5R)-6-[[(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",KTJQPBFLZZUVHY-KUZWSSKFSA-N,"InChI=1S/C28H38O8/c1-4-27-13-14(3)20-17-9-7-16(35-26-23(31)21(29)22(30)24(36-26)25(32)33)12-15(17)6-8-18(20)19(27)10-11-28(27,34)5-2/h2,12,16-24,26,29-31,34H,3-4,6-11,13H2,1H3,(H,32,33)/t16?,17-,18-,19-,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1",154699750,CC[C@]12CC(=C)[C@@H]3[C@H]4CCC(C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
2-[1-[1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide,KUSDQXXHLZTPLH-UHFFFAOYSA-N,"InChI=1S/C24H28FN3O2/c1-26-24(30)15-17-6-7-18-8-13-28(22(18)14-17)19-9-11-27(12-10-19)16-23(29)20-4-2-3-5-21(20)25/h2-8,13-14,19,23,29H,9-12,15-16H2,1H3,(H,26,30)",154699752,CN=C(Cc1ccc2ccn(C3CCN(CC3)CC(c3ccccc3F)O)c2c1)O,,
RG12525 N2-glucuronide,KXRLQRIPSYPFMG-FENBJSOMSA-O,"InChI=1S/C30H27N5O8/c36-24-25(37)27(30(39)40)43-29(26(24)38)35-33-28(32-34-35)22-7-3-1-6-18(22)15-41-20-11-13-21(14-12-20)42-16-19-10-9-17-5-2-4-8-23(17)31-19/h1-14,24-27,29,36-38H,15-16H2,(H,39,40)/p+1/t24-,25-,26+,27-,29?/m0/s1",154699754,c1ccc(c(c1)COc1ccc(cc1)OCC1=[NH+]c2ccccc2C=C1)c1nnn(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]oxane-2-carboxylic acid",KXXLFSMVJNYZFS-GTWUMVILSA-N,"InChI=1S/C20H20O9S/c1-9(10-4-6-11(7-5-10)13(21)12-3-2-8-30-12)19(27)29-20-16(24)14(22)15(23)17(28-20)18(25)26/h2-9,14-17,20,22-24H,1H3,(H,25,26)/t9?,14-,15-,16+,17-,20?/m0/s1",154699756,CC(c1ccc(cc1)C(=O)c1cccs1)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[2-[[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",KYGSWFWUYIVTSM-JJPTWMICSA-N,"InChI=1S/C32H31ClN2O10/c1-16-21(22-13-20(36)11-12-23(22)35(16)30(41)18-7-9-19(33)10-8-18)14-25(37)34-15-24(17-5-3-2-4-6-17)44-32-28(40)26(38)27(39)29(45-32)31(42)43/h2-13,24,26-29,32,36,38-40H,14-15H2,1H3,(H,34,37)(H,42,43)/t24?,26-,27-,28+,29-,32?/m0/s1",154699757,Cc1c(CC(=NCC(c2ccccc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O,,
3-Hydroxymorphinan sulfate,KYOWUZONPGRBFN-NUEKZKHPSA-N,"InChI=1S/C16H21NO4S/c18-22(19,20)21-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17H,1-3,6-9H2,(H,18,19,20)/t13-,15+,16+/m0/s1",154699758,C1CC[C@@]23CCN[C@H](Cc4ccc(cc34)OS(=O)(=O)O)[C@@H]2C1,,
12-Hydroxynevirapine O-glucuronide,KZGVXPVTFDGWPX-RDPCRGLVSA-N,"InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(29)9-3-2-5-22-17(9)25(18)10-7-11(10)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h2-6,10-11,13-16,21,26-28H,7H2,1H3,(H,24,29)(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1",154699759,Cc1ccnc2c1N=C(c1cccnc1N2C1CC1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid",KZSVPEVBRMCCMG-AKFOCJAPSA-N,"InChI=1S/C16H18N2O7/c1-8-7-10(18(17-8)9-5-3-2-4-6-9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h2-7,11-14,16,19-21H,1H3,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1",154699760,Cc1cc(n(c2ccccc2)n1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
aprepitant_M2,LAWNGOQIFZBYOQ-UHFFFAOYSA-N,"InChI=1S/C20H16F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-6,8-11,17-18H,7H2,1H3",154699761,CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC1C(c2ccc(cc2)F)N=CCO1,,
"(2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)-4-hydroxyanilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",LCMVCHAFCNHEIV-BCHVZBRRSA-N,"InChI=1S/C20H19Cl2NO10/c21-10-5-9(32-20-17(29)15(27)16(28)18(33-20)19(30)31)6-11(22)14(10)23-12-2-1-8(24)3-7(12)4-13(25)26/h1-3,5-6,15-18,20,23-24,27-29H,4H2,(H,25,26)(H,30,31)/t15-,16-,17+,18-,20?/m0/s1",154699762,c1cc(c(cc1O)CC(=O)O)Nc1c(cc(cc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"(2S,3S,4S,5R)-6-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid",LHGCJCWQABXCEH-DFPMCGAKSA-N,"InChI=1S/C22H18ClF4NO8/c1-35-13-5-3-9(23)7-11(13)21(24)10-4-2-8(22(25,26)27)6-12(10)28(20(21)34)18-16(31)14(29)15(30)17(36-18)19(32)33/h2-7,14-18,29-31H,1H3,(H,32,33)/t14-,15-,16+,17-,18?,21?/m0/s1",154699763,COc1ccc(cc1C1(c2ccc(cc2N(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O)C(F)(F)F)F)Cl,,
Desmethylclozapine N-glucuronide,LJGGFKKXPBOVDL-UHFFFAOYSA-N,"InChI=1S/C23H25ClN4O6/c24-12-5-6-15-16(11-12)26-21(13-3-1-2-4-14(13)25-15)27-7-9-28(10-8-27)22-19(31)17(29)18(30)20(34-22)23(32)33/h1-6,11,17-20,22,25,29-31H,7-10H2,(H,32,33)",154699764,c1ccc2c(c1)C(=Nc1cc(ccc1N2)Cl)N1CCN(CC1)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid",LJYACKYHFNLLNS-XNBWETQDSA-N,"InChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1",154699765,C/C(=C\CC/C(=C/CO)/C)/CC/C=C(\C)/COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hydroxyamino)-7-methyl-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",LKOFLRBDUHBSMA-UIOIVBMKSA-N,"InChI=1S/C22H19F3N2O10/c1-5-10(24)12(27-34)9-13(28)19(36-22-16(31)14(29)15(30)20(37-22)21(32)33)17(35-18(9)11(5)25)6-2-3-8(26)7(23)4-6/h2-4,14-16,20,22,27,29-31,34H,26H2,1H3,(H,32,33)/t14-,15-,16+,20-,22?/m0/s1",154699766,Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)NO)F,,
"(2S,3S,4S,5R)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",LLJQVSGWCSTGGW-AITOGICDSA-N,"InChI=1S/C32H37NO8/c1-4-25(20-9-6-5-7-10-20)26(21-13-15-23(16-14-21)39-18-17-33(2)3)22-11-8-12-24(19-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-16,19,27-30,32,34-36H,4,17-18H2,1-3H3,(H,37,38)/b26-25+/t27-,28-,29+,30-,32?/m0/s1",154699768,CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1cccc(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1,,
"13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),4,6,8,10,12,15,17,19,21-decaen-2-one",LPPJCINILYNPDJ-UHFFFAOYSA-N,"InChI=1S/C21H13NO/c23-21-19-15-7-3-1-5-13(15)9-11-17(19)22-18-12-10-14-6-2-4-8-16(14)20(18)21/h1-12,19H",154699769,c1ccc2c(c1)C=CC1=Nc3ccc4ccccc4c3C(=O)C21,,
"(7-amino-5-butylpyrazolo[1,5-a]pyrimidin-3-yl) hydrogen sulfate",LQIGRWPKNKBXFP-UHFFFAOYSA-N,"InChI=1S/C10H14N4O4S/c1-2-3-4-7-5-9(11)14-10(13-7)8(6-12-14)18-19(15,16)17/h5-6H,2-4,11H2,1H3,(H,15,16,17)",154699770,CCCCc1cc(N)n2c(c(cn2)OS(=O)(=O)O)n1,,
Loxepine N-glucuronide,LQIYQWUFVYHRTJ-UHFFFAOYSA-O,"InChI=1S/C24H26ClN3O7/c1-28(23-20(31)18(29)19(30)21(35-23)24(32)33)10-8-27(9-11-28)22-14-12-13(25)6-7-16(14)34-17-5-3-2-4-15(17)26-22/h2-7,12,18-21,23,29-31H,8-11H2,1H3/p+1",154699771,C[N+]1(CCN(CC1)C1=Nc2ccccc2Oc2ccc(cc12)Cl)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"1-(3-fluorophenyl)-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanol",LSHOIAPVGOLDNC-UHFFFAOYSA-N,"InChI=1S/C25H29FN6O/c26-21-5-1-3-19(13-21)25(33)16-31-11-9-30(10-12-31)8-2-4-20-15-27-24-7-6-22(14-23(20)24)32-17-28-29-18-32/h1,3,5-7,13-15,17-18,25,27,33H,2,4,8-12,16H2",154699772,c1cc(cc(c1)F)C(CN1CCN(CCCc2c[nH]c3ccc(cc23)n2cnnc2)CC1)O,,
(2S)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one,LSZBTGUSYVNVLH-QMMMGPOBSA-N,"InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m0/s1",154699773,C[C@@H](C(=O)c1ccc(c(c1)Cl)O)NC(C)(C)C,,
"(2S,3S,4S,5R)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",LTGOIJNQWZWJRF-DXCVSUPFSA-N,"InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15?/m0/s1",154699774,c1cc(c(cc1/C=C/C(=O)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"2-[2-[2-(2,6-dichloroanilino)-5-sulfooxyphenyl]acetyl]oxyacetic acid",LUTJZJPNYASPOY-UHFFFAOYSA-N,"InChI=1S/C16H13Cl2NO8S/c17-11-2-1-3-12(18)16(11)19-13-5-4-10(27-28(23,24)25)6-9(13)7-15(22)26-8-14(20)21/h1-6,19H,7-8H2,(H,20,21)(H,23,24,25)",154699775,c1cc(c(c(c1)Cl)Nc1ccc(cc1CC(=O)OCC(=O)O)OS(=O)(=O)O)Cl,,
ABT-515,LWZNUUHYKJKYDV-UHFFFAOYSA-N,"InChI=1S/C16H16N2O3S/c1-11(18(21)16(17)20)7-8-13-9-10-14(22-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19,21H,1H3,(H2,17,20)",154699776,CC(C#Cc1ccc(C(c2ccccc2)O)s1)N(C(=N)O)O,,
"(2S,3S,4S,5R)-6-[2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",LXLRVOZCAXHOTL-TXZJZKILSA-N,"InChI=1S/C29H30ClNO9/c1-29(2)12-19-22(15-5-9-17(32)10-6-15)21(14-3-7-16(30)8-4-14)18(31(19)13-29)11-20(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h3-10,23-26,28,32,34-36H,11-13H2,1-2H3,(H,37,38)/t23-,24-,25+,26-,28?/m0/s1",154699777,CC1(C)Cc2c(c3ccc(cc3)O)c(c3ccc(cc3)Cl)c(CC(=O)OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)n2C1,,
"(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(3R,4R,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",LYDBAPNRLUDIAS-QTRMHHBKSA-N,"InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27?/m0/s1",154699778,COc1cc2c([C@@H]3[C@H](C(O[C@@H]3O2)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O)c2c1c1CCC(=O)c1c(=O)o2,,
"(2S,3S,4S,5R)-6-[[(1R,3R,6S,7S,8S)-6-carboxy-2,2,8-trimethyl-3-tricyclo[5.3.1.03,8]undecanyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",LYYZJNLOBSHXDV-BNMQTBAUSA-N,"InChI=1S/C21H32O9/c1-19(2)9-4-6-20(3)11(8-9)10(16(25)26)5-7-21(19,20)30-18-14(24)12(22)13(23)15(29-18)17(27)28/h9-15,18,22-24H,4-8H2,1-3H3,(H,25,26)(H,27,28)/t9-,10+,11+,12+,13+,14-,15+,18?,20+,21-/m1/s1",154699780,CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propylphenoxy)oxane-2-carboxylic acid",LZQQIZJNVCGDPN-HXMBFPRCSA-N,"InChI=1S/C15H20O7/c1-2-3-8-4-6-9(7-5-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h4-7,10-13,15-18H,2-3H2,1H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1",154699781,CCCc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-(4-ethoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",LZYNMJNOTCVYBQ-VDQYPUQXSA-N,"InChI=1S/C15H18O9/c1-2-22-14(21)7-3-5-8(6-4-7)23-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-6,9-12,15-18H,2H2,1H3,(H,19,20)/t9-,10-,11+,12-,15?/m0/s1",154699782,CCOC(=O)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
5-exo-hydroxycamphor,MANWHKQXMFYQDY-IKZKJGMZSA-N,"InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7,11H,3-6H2,1-2H3/t7-,9+,10?/m1/s1",154699783,C[C@]12CC[C@H](CC1=O)C2(C)CO,,
[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate,MBBWEJFOKGQOKS-UHFFFAOYSA-N,"InChI=1S/C17H11NO5S/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-23-24(20,21)22)13-6-3-7-14(17)16(11)13/h1-9,18H,(H,20,21,22)",154699784,c1ccc2c(c1)c1ccc(c3cccc(c13)C2=O)NOS(=O)(=O)O,,
vitamin_d2,MECHNRXZTMCUDQ-PXQSPDBHSA-N,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25+,26+,27+,28-/m1/s1",154699785,CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](CCC3=C)O)/CCC[C@]12C,,
10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)phenothiazin-3-ol,MEVRIBHZYLUYGC-UHFFFAOYSA-N,"InChI=1S/C20H22N2OS/c23-15-5-6-17-19(13-15)24-18-4-2-1-3-16(18)22(17)14-20-7-10-21(11-8-20)12-9-20/h1-6,13,23H,7-12,14H2",154699786,c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1ccc(cc1S2)O,,
"2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one",MFCWBBRTSPFCHK-UHFFFAOYSA-N,"InChI=1S/C19H28ClN5O2/c1-3-18-21-25(19(27)24(18)4-2)9-5-8-22-10-12-23(13-11-22)15-6-7-17(26)16(20)14-15/h6-7,14,26H,3-5,8-13H2,1-2H3",154699787,CCc1nn(CCCN2CCN(CC2)c2ccc(c(c2)Cl)O)c(=O)n1CC,,
"(2S,3S,4S,5R)-6-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid",MFWASOUYXGTTLJ-CLYSKQOPSA-N,"InChI=1S/C21H20N2O8/c24-13-14(25)16(18(27)28)31-17(15(13)26)23-19(29)21(22-20(23)30,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,24-26H,(H,22,30)(H,27,28)/t13-,14-,15+,16-,17?/m0/s1",154699788,c1ccc(cc1)C1(c2ccccc2)C(=O)N(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=N1)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxyoxane-2-carboxylic acid",MGPJRQXFVAPOKA-HKBOJXCQSA-N,"InChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)20(13)34-3)19-21(15(26)11-5-4-10(25)8-12(11)35-19)36-24-18(29)16(27)17(28)22(37-24)23(30)31/h4-8,16-18,22,24-25,27-29H,1-3H3,(H,30,31)/t16-,17-,18+,22-,24?/m0/s1",154699789,COc1cc(cc(c1OC)OC)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"M-3 (1,3-trans)",MJELJBCAAHPYTL-GLGOKHISSA-N,"InChI=1S/C17H23N3O2/c1-3-12-8-9-14-15(11-6-5-7-13(21)10-11)19-17(22)20(4-2)16(14)18-12/h8-9,11,13,21H,3-7,10H2,1-2H3/t11?,13-/m1/s1",154699790,CCc1ccc2c(C3CCC[C@H](C3)O)nc(=O)n(CC)c2n1,,
"M-2 (1,3-cis)",MJELJBCAAHPYTL-UHFFFAOYSA-N,"InChI=1S/C17H23N3O2/c1-3-12-8-9-14-15(11-6-5-7-13(21)10-11)19-17(22)20(4-2)16(14)18-12/h8-9,11,13,21H,3-7,10H2,1-2H3",154699791,CCc1ccc2c(C3CCCC(C3)O)nc(=O)n(CC)c2n1,,
(2R)-2-(tert-butylamino)-1-(3-chloro-5-hydroxyphenyl)propan-1-one,MKUMNNVIQOBJFK-MRVPVSSYSA-N,"InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-10(14)7-11(16)6-9/h5-8,15-16H,1-4H3/t8-/m1/s1",154699792,C[C@H](C(=O)c1cc(cc(c1)O)Cl)NC(C)(C)C,,
(2S)-2-(tert-butylamino)-1-(3-chloro-5-hydroxyphenyl)propan-1-one,MKUMNNVIQOBJFK-QMMMGPOBSA-N,"InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-10(14)7-11(16)6-9/h5-8,15-16H,1-4H3/t8-/m0/s1",154699793,C[C@@H](C(=O)c1cc(cc(c1)O)Cl)NC(C)(C)C,,
reduced_dolasetron,MLWGAEVSWJXOQJ-XYLOAFBBSA-N,"InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11?,12-,13+,14?,18-/m1/s1",154699794,c1ccc2c(c1)c(c[nH]2)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",MMUVUCUKPSVYIS-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-19-14(23)12-8-7-11(9-13(12)31-18(19)10-5-3-2-4-6-10)30-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699795,COc1c(=O)c2ccc(cc2oc1c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(-)-thalidomide arene oxide,MNALUCRLHVMELD-UEJVZZJDSA-N,"InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17)/t7-,8?,9?/m0/s1",154699796,C1CC(=NC(=O)[C@H]1N1C(=O)C2=CC3C(C=C2C1=O)O3)O,,
"[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate",MNORPVXFVXBESV-ZOIXOLGDSA-N,"InChI=1S/C19H26O4/c1-6-7-13-12(3)16(9-15(13)21)23-18(22)17-14(19(17,4)5)8-11(2)10-20/h6,8,14,16-17,20H,1,7,9-10H2,2-5H3/b11-8-/t14-,16+,17+/m1/s1",154699797,C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](/C=C(/C)\CO)C1(C)C,,
2-[(2-chloro-5-hydroxyphenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one,MNRQDBBYFMHYCB-UHFFFAOYSA-N,"InChI=1S/C12H11ClO5/c1-17-9-5-10(15)18-12(9)11(16)7-4-6(14)2-3-8(7)13/h2-5,11-12,14,16H,1H3",154699798,COC1=CC(=O)OC1C(c1cc(ccc1Cl)O)O,,
"4p-Hydroxychalcone, 4p-hydroxy-glucuronide",MQZCUJOHTHEMJF-BDQQXEQVSA-N,"InChI=1S/C21H20O8/c22-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-6+/t16-,17-,18+,19-,21+/m0/s1",154699800,c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Rosuvastatin 5 S-lactone,MSHRTLJOXFXLIV-MDZDMXLPSA-N,"InChI=1S/C22H22FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-13,27H,1-4H3/b10-9+",154699802,CC(C)c1c(/C=C/c2cc(cc(=O)o2)O)c(c2ccc(cc2)F)nc(n1)N(C)S(=O)(=O)C,,
"(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",MSNBYHUUQKCKLR-DAZJWRSOSA-N,"InChI=1S/C21H18O11/c22-11-4-1-8(5-13(11)24)14-7-12(23)10-3-2-9(6-15(10)31-14)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-22,24-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1",154699803,c1cc(c(cc1c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
Beta-Hydroxyalprazolam,MTACNNZEKCJJGY-UHFFFAOYSA-N,"InChI=1S/C17H14N4O2/c22-10-14-19-20-16-17(23)18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9,17,22-23H,10H2",154699804,c1ccc(cc1)C1=NC(c2nnc(CO)n2c2ccccc12)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methyl-2-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]oxyoxane-2-carboxylic acid",MWJGLEGMDVXLIO-JKPQCYAASA-N,"InChI=1S/C21H24O8S/c1-10-8-9-30-17(10)11-4-6-12(7-5-11)21(2,3)20(27)29-19-15(24)13(22)14(23)16(28-19)18(25)26/h4-9,13-16,19,22-24H,1-3H3,(H,25,26)/t13-,14-,15+,16-,19?/m0/s1",154699805,Cc1ccsc1c1ccc(cc1)C(C)(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)phenothiazine 5-oxide,MWWBJGJQWARQIT-UHFFFAOYSA-N,"InChI=1S/C20H22N2OS/c23-24-18-7-3-1-5-16(18)22(17-6-2-4-8-19(17)24)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2",154699806,c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1ccccc1S2=O,,
7alpha-Hydroxy-estrone,MXXBVPDRVYYYJY-JIHIFKDMSA-N,"InChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-15,17,19-20H,4-7,9H2,1H3/t13-,14+,15-,17?,18+/m1/s1",154699807,C[C@]12CC[C@@H]3c4ccc(cc4C[C@H](C3[C@@H]1CCC2=O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]oxane-2-carboxylic acid",MZRHXWAVHGYGKI-OFBDQPAMSA-N,"InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19-29(25,26)9-4-2-8(3-5-9)17-15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,15?/m0/s1",154699808,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)NC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"13-hydroxy-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,15,17,19,21-decaene",NACFRPLWKWAEHU-UHFFFAOYSA-N,"InChI=1S/C21H15NO/c23-22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)22/h1-13,20,23H",154699809,c1ccc2c(c1)C=CC1C2=Cc2c3ccccc3ccc2N1O,,
"(2S,3S,4S,5R)-6-(7-amino-5-butylpyrazolo[1,5-a]pyrimidin-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",NAPXVXNTXNDHFC-PACLMXLRSA-N,"InChI=1S/C16H22N4O7/c1-2-3-4-7-5-9(17)20-14(19-7)8(6-18-20)26-16-12(23)10(21)11(22)13(27-16)15(24)25/h5-6,10-13,16,21-23H,2-4,17H2,1H3,(H,24,25)/t10-,11-,12+,13-,16?/m0/s1",154699810,CCCCc1cc(N)n2c(c(cn2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl)oxyoxane-2-carboxylic acid",NBLRDPBCVGIEKU-WRRJTVRWSA-N,"InChI=1S/C16H22O8/c1-6(2)8-5-4-7(3)9(17)13(8)23-16-12(20)10(18)11(19)14(24-16)15(21)22/h4,8,10-14,16,18-20H,1,5H2,2-3H3,(H,21,22)/t8?,10-,11-,12+,13?,14-,16?/m0/s1",154699811,C=C(C)C1CC=C(C)C(=O)C1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-Hydroxynevirapine O-glucuronide,NDHKVQJGORCCLP-IQSUWLOCSA-N,"InChI=1S/C21H22N4O8/c1-8-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)7-23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21?/m0/s1",154699812,Cc1c(cnc2c1N=C(c1cccnc1N2C1CC1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"N-[4-(2,4-dichlorophenoxy)phenyl]hydroxylamine O-acetyl",NFMBWIPSPREWBZ-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO3/c1-9(18)20-17-11-3-5-12(6-4-11)19-14-7-2-10(15)8-13(14)16/h2-8,17H,1H3",154699813,CC(=O)ONc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,
"4-Hydroxychalcone, 4-hydroxy-glucuronide",NFTLYQZAAUCPAS-BDOXZWLLSA-N,"InChI=1S/C21H20O8/c22-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b11-8+/t16-,17-,18+,19-,21+/m0/s1",154699814,c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"1-[[4-(tert-butylamino)-6-chloro-1,3,5-triazin-2-yl]amino]ethanol",NHBGKDZTEJYFPM-UHFFFAOYSA-N,"InChI=1S/C9H16ClN5O/c1-5(16)11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5,16H,1-4H3,(H2,11,12,13,14,15)",154699815,CC(N=c1nc(Cl)nc([nH]1)NC(C)(C)C)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoyloxy]oxane-2-carboxylic acid",NHCMHNHENGNTQQ-XZOWDJSYSA-N,"InChI=1S/C23H22O9S/c1-10(22(30)32-23-19(27)17(25)18(26)20(31-23)21(28)29)11-6-7-15-12(8-11)9-14(24)13-4-2-3-5-16(13)33-15/h2-8,10,17-20,23,25-27H,9H2,1H3,(H,28,29)/t10?,17-,18-,19+,20-,23?/m0/s1",154699816,CC(c1ccc2c(c1)CC(=O)c1ccccc1S2)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Epitestosterone O-glucuronide,NIKZPECGCSUSBV-AUCSGLRSSA-N,"InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17+,18-,19-,20+,21-,23?,24-,25-/m0/s1",154699817,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H]([C@@]3(C)CC[C@H]21)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"[3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenyl] hydrogen sulfate",NJXRFXGANNWYRK-UHFFFAOYSA-N,"InChI=1S/C17H19N3O4S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(11-15)24-25(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,18,19)(H,21,22,23)",154699818,Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(c1)OS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[2-(1,3-benzodioxol-5-yl)-6-methyl-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",NKDPDGKGOPGXMS-GWQNJANKSA-N,"InChI=1S/C23H20O11/c1-9-2-4-12-11(6-9)15(24)20(19(32-12)10-3-5-13-14(7-10)31-8-30-13)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1",154699820,Cc1ccc2c(c1)c(=O)c(c(c1ccc3c(c1)OCO3)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-[(furan-2-yl)methyl]-8-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione   ",NLBADGJGOKIEHT-UHFFFAOYSA-N,"InChI=1S/C12H12N4O4/c1-15-11(18)9-10(14-8(6-17)13-9)16(12(15)19)5-7-3-2-4-20-7/h2-4,17H,5-6H2,1H3,(H,13,14)",154699821,Cn1c(=O)c2c([nH]c(CO)n2)n(Cc2ccco2)c1=O,,
riddelliine N-Oxide,NPENPMDVCQGSSO-BASWHVEKSA-N,"InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-",154699822,C/C=C\1/CC(=C)C(CO)(C(=O)OCC2=CCN3(=O)CCC(C23)OC1=O)O,,
"4,7-dihydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide",NPWHYPYXYXHWLK-UHFFFAOYSA-N,"InChI=1S/C18H16N2O4/c1-19(11-6-4-3-5-7-11)17(23)15-16(22)13-9-8-12(21)10-14(13)20(2)18(15)24/h3-10,21-22H,1-2H3",154699823,CN(c1ccccc1)C(=O)c1c(c2ccc(cc2n(C)c1=O)O)O,,
"12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfinyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one",NRNSNRMSVJBVDG-UHFFFAOYSA-N,"InChI=1S/C24H34F2O5S/c1-5-6-20-30-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,31-20)32(4)29/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3",154699824,CCCC1OC2CC3C4CC(C5=CC(=O)CCC5(C)C4(C(CC3(C)C2(O1)S(=O)C)O)F)F,,
TSU-68 metabolite 2,NTSFCHHACMZKEA-JYRVWZFOSA-N,"InChI=1S/C18H18N2O4/c1-9-11(6-7-16(22)23)10(2)19-14(9)8-13-12-4-3-5-15(21)17(12)20-18(13)24/h3-5,8,19,21H,6-7H2,1-2H3,(H,20,24)(H,22,23)/b13-8-",154699825,Cc1c(CCC(=O)O)c(C)[nH]c1/C=C\1/c2cccc(c2N=C1O)O,,
"(2S,3S,4S,5R)-6-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",NUTWTXPQUHCSIQ-JROBZXJDSA-N,"InChI=1S/C30H35NO11S/c1-13-14(2)24-18(15(3)23(13)40-28-22(34)20(32)21(33)25(41-28)27(36)37)9-10-30(4,42-24)12-39-17-7-5-16(6-8-17)11-19-26(35)31-29(38)43-19/h5-8,19-22,25,28,32-34H,9-12H2,1-4H3,(H,36,37)(H,31,35,38)/t19?,20-,21-,22+,25-,28?,30?/m0/s1",154699826,Cc1c(C)c2c(CCC(C)(COc3ccc(cc3)CC3C(=NC(=O)S3)O)O2)c(C)c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenylmethyl hydrogen sulfate",NVLCELHVDANZKF-UHFFFAOYSA-N,"InChI=1S/C23H14O4S/c24-28(25,26)27-12-19-17-6-2-4-14-7-8-16-11-15-5-1-3-13-9-10-18(19)23(20(13)15)22(16)21(14)17/h1-11H,12H2,(H,24,25,26)",154699827,c1cc2ccc3c(COS(=O)(=O)O)c4cccc5ccc6cc(c1)c2c3c6c45,,
N-Demethyl-DA-8159,NVYLYDOUWHBMEY-UHFFFAOYSA-N,"InChI=1S/C24H34N6O4S/c1-4-7-19-21-22(29-28-19)24(31)27-23(26-21)18-15-17(9-10-20(18)34-14-5-2)35(32,33)25-12-11-16-8-6-13-30(16)3/h9-10,15-16,25H,4-8,11-14H2,1-3H3,(H,28,29)(H,26,27,31)",154699828,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCC)S(=O)(=O)NCCC3CCCN3C)n2)n[nH]1,,
N-desmethyl k-11777,NWGHXYFZUNRWJM-PTGBLXJZSA-N,"InChI=1S/C31H36N4O4S/c36-30(29(24-26-12-6-2-7-13-26)34-31(37)35-21-19-32-20-22-35)33-27(17-16-25-10-4-1-5-11-25)18-23-40(38,39)28-14-8-3-9-15-28/h1-15,18,23,27,29,32H,16-17,19-22,24H2,(H,33,36)(H,34,37)/b23-18+",154699829,c1ccc(cc1)CCC(/C=C/S(=O)(=O)c1ccccc1)N=C(C(Cc1ccccc1)N=C(N1CCNCC1)O)O,,
"(2S,3S,4S,5R)-6-[(4-ethoxyphenyl)carbamoylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid",NXRTYUWUBFLGLO-GCFWVWJCSA-N,"InChI=1S/C15H20N2O8/c1-2-24-8-5-3-7(4-6-8)16-15(23)17-13-11(20)9(18)10(19)12(25-13)14(21)22/h3-6,9-13,18-20H,2H2,1H3,(H,21,22)(H2,16,17,23)/t9-,10-,11+,12-,13?/m0/s1",154699830,CCOc1ccc(cc1)NC(=NC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-6-(5,7-dimethoxy-4-oxo-2-phenylchromen-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",NYIQKNFWTDFRBQ-GWQNJANKSA-N,"InChI=1S/C23H22O11/c1-30-11-8-12(31-2)14-13(9-11)32-19(10-6-4-3-5-7-10)20(15(14)24)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1",154699831,COc1cc(c2c(c1)oc(c1ccccc1)c(c2=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC,,
"5-bromo-N-[2,10-dihydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",NZGWOMCNZDKBSR-UHFFFAOYSA-N,"InChI=1S/C32H40BrN5O6/c1-15(2)11-23-29(41)37-24(9-10-25(37)39)32(43)38(23)30(42)31(44-32,16(3)4)35-28(40)17-12-19-18-7-6-8-21-26(18)20(27(33)34-21)13-22(19)36(5)14-17/h6-8,12,15-17,22-25,34,39,43H,9-11,13-14H2,1-5H3,(H,35,40)",154699832,CC(C)CC1C(=O)N2C(CCC2O)C2(N1C(=O)C(C(C)C)(N=C(C1C=C3c4cccc5c4c(CC3N(C)C1)c(Br)[nH]5)O)O2)O,,
"[acetyl-(7-oxo-3,3a-dihydrobenzo[a]phenalen-3-yl)amino] hydrogen sulfate",NZSGZHDOQBDCEL-UHFFFAOYSA-N,"InChI=1S/C19H15NO6S/c1-11(21)20(26-27(23,24)25)17-10-9-13-12-5-2-3-6-14(12)19(22)16-8-4-7-15(17)18(13)16/h2-10,15,17H,1H3,(H,23,24,25)",154699833,CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)c1ccccc21)OS(=O)(=O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[1-(3-hydroxy-4-methoxyphenyl)-3-oxodecan-5-yl]oxyoxane-2-carboxylic acid",OBSNJYZNKOGIKD-DTSFXDEQSA-N,"InChI=1S/C23H34O10/c1-3-4-5-6-15(32-23-20(28)18(26)19(27)21(33-23)22(29)30)12-14(24)9-7-13-8-10-17(31-2)16(25)11-13/h8,10-11,15,18-21,23,25-28H,3-7,9,12H2,1-2H3,(H,29,30)/t15?,18-,19-,20+,21-,23?/m0/s1",154699834,CCCCCC(CC(=O)CCc1ccc(c(c1)O)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
7-Hydroxydolasetron,OBVOORYFKGUOIG-MJRCBCLYSA-N,"InChI=1S/C19H22N2O4/c22-16-3-1-2-14-15(8-20-18(14)16)19(24)25-13-6-11-4-10-5-12(7-13)21(11)9-17(10)23/h1-3,8,10-13,17,20,22-23H,4-7,9H2/t10?,11-,12+,13?,17-/m1/s1",154699835,c1cc2c(c[nH]c2c(c1)O)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-4-oxo-3-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",OCPRWOGVEWQIOO-QAKXDBDYSA-N,"InChI=1S/C22H20O10/c1-29-14-7-11-13(30-9-12(16(11)23)10-5-3-2-4-6-10)8-15(14)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1",154699836,COc1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)occ(c1ccccc1)c2=O,,
"(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",OCXWWSGTHKMASL-SDQGTYQYSA-N,"InChI=1S/C12H13FO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1",154699837,c1cc(ccc1F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[4-[(1R)-3-amino-1-phenylpropoxy]-3-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",OCYYTTFFKJKWEH-PEAWXGHCSA-N,"InChI=1S/C22H27NO8/c1-12-11-14(29-22-19(26)17(24)18(25)20(31-22)21(27)28)7-8-15(12)30-16(9-10-23)13-5-3-2-4-6-13/h2-8,11,16-20,22,24-26H,9-10,23H2,1H3,(H,27,28)/t16-,17+,18+,19-,20+,22?/m1/s1",154699838,Cc1cc(ccc1O[C@H](CCN)c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(3S,6S,9S,12S,15R,18R,21S,24R,30R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",ODPRYBDBGFBROY-WMKIRNDFSA-N,"InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50?,51-/m1/s1",154699839,C/C=C/C[C@@H](C)[C@H](C1C(=N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O,,
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]benzenesulfonamide,ODRPZOGBOVWNQM-HKBQPEDESA-N,"InChI=1S/C32H29F3N4O3S/c33-32(34,35)26-9-5-23(6-10-26)29-15-16-30(38-29)24-7-13-28(14-8-24)43(41,42)39-27-11-3-22(4-12-27)17-19-37-21-31(40)25-2-1-18-36-20-25/h1-15,18,20,31,37,39-40H,16-17,19,21H2/t31-/m0/s1",154699840,c1cc(cnc1)[C@H](CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C1=NC(=CC1)c1ccc(cc1)C(F)(F)F)O,,
"6-[(3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",ODXJNPXZOZZOQQ-UHFFFAOYSA-N,"InChI=1S/C26H34O9/c1-12(27)33-14-4-6-15-13(11-14)3-5-17-16(15)9-10-26(2)18(17)7-8-19(26)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)",154699841,CC(=O)Oc1ccc2c(CCC3C2CCC2(C)C3CCC2OC2C(C(C(C(C(=O)O)O2)O)O)O)c1,,
8-Hydroxy-7-methoxyisoflavone,OEPCEMYLDJNBNH-UHFFFAOYSA-N,"InChI=1S/C16H12O4/c1-19-11-7-12-15(18)13(10-5-3-2-4-6-10)9-20-16(12)14(17)8-11/h2-9,17H,1H3",154699845,COc1cc2c(=O)c(coc2c(c1)O)c1ccccc1,,
4beta-Hydroxy-17beta-Ethinylestradiol,OFVWXERYXWCPBX-FVJLHALJSA-N,"InChI=1S/C21H26O3/c1-4-21(24)12-9-17-19(2)10-7-14-13(5-6-16(22)18(14)23)15(19)8-11-20(17,21)3/h1,5-6,15,17,22-24H,7-12H2,2-3H3/t15-,17+,19-,20+,21+/m1/s1",154699846,C#C[C@@]1(CC[C@H]2[C@]3(C)CCc4c(ccc(c4O)O)[C@H]3CC[C@]12C)O,,
13-O-Desmethyltacrolimus,OGJRKILIPRVJFS-MNAQQUBESA-N,"InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1",154699847,C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)O)OC,,
"(11E,13Z,17Z)-7,26-dihydroxy-16-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5'-(2-hydroxypropan-2-yl)-6,15,17-trimethylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-one",OGQKAZWTJRMDGM-HYVUHECNSA-N,"InChI=1S/C48H74O14/c1-26-11-10-12-31-14-18-35-41(49)28(3)21-36(48(31,35)53)45(51)59-34-17-16-33(62-47(24-34)20-19-32(25-56-47)46(6,7)52)15-13-27(2)43(26)60-40-23-38(55-9)44(30(5)58-40)61-39-22-37(54-8)42(50)29(4)57-39/h10-13,21,26,29-30,32-44,49-50,52-53H,14-20,22-25H2,1-9H3/b11-10-,27-13-,31-12+",154699848,CC1/C=C\C=C\2/CCC3C(C(=CC(C(=O)OC4CCC(C/C=C(/C)\C1OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)O)OC)OC)OC1(CCC(CO1)C(C)(C)O)C4)C23O)C)O,,
"[(10-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-4-yl)amino] hydrogen sulfate",OIPHNBSYKGNFRJ-UHFFFAOYSA-N,"InChI=1S/C11H10N4O4S/c1-7-3-2-6-15-10(7)12-8-4-5-9(13-11(8)15)14-19-20(16,17)18/h2-6H,1H3,(H,13,14)(H,16,17,18)",154699849,Cc1cccn2c1nc1ccc(nc21)NOS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[2-[2-(4-chloro-3-hydroxyphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",OIPSDICMVLCYHY-TXZJZKILSA-N,"InChI=1S/C29H30ClNO9/c1-29(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(30)19(32)10-15)17(31(18)13-29)11-20(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h3-10,23-26,28,32,34-36H,11-13H2,1-2H3,(H,37,38)/t23-,24-,25+,26-,28?/m0/s1",154699850,CC1(C)Cc2c(c3ccccc3)c(c3ccc(c(c3)O)Cl)c(CC(=O)OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)n2C1,,
"(2Z,4E,6Z,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid",OJFWBVDTZYLKNZ-POPRBKBWSA-N,"InChI=1S/C20H28O3/c1-14(13-19(22)23)8-11-18(21)16(3)9-10-17-15(2)7-6-12-20(17,4)5/h8-11,13,21H,6-7,12H2,1-5H3,(H,22,23)/b10-9+,11-8+,14-13-,18-16-",154699851,C/C(=C/C(=O)O)/C=C/C(=C(\C)/C=C/C1=C(C)CCCC1(C)C)/O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,3R,7S,8S)-2,2,8-trimethyl-3-tricyclo[5.3.1.03,8]undec-5-enyl]oxy]oxane-2-carboxylic acid",OJKXFVCQUKJUAU-MUXJQBHZSA-N,"InChI=1S/C20H30O7/c1-18(2)10-6-8-19(3)11(9-10)5-4-7-20(18,19)27-17-14(23)12(21)13(22)15(26-17)16(24)25/h4-5,10-15,17,21-23H,6-9H2,1-3H3,(H,24,25)/t10-,11-,12+,13+,14-,15+,17?,19+,20-/m1/s1",154699852,CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C=CC[C@@]13OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C2,,
"2-[2-(2,6-dichloro-3-sulfooxyanilino)phenyl]acetic acid",OJTDRDPBNNTVRJ-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO6S/c15-9-5-6-11(23-24(20,21)22)13(16)14(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,17H,7H2,(H,18,19)(H,20,21,22)",154699853,c1ccc(c(c1)CC(=O)O)Nc1c(ccc(c1Cl)OS(=O)(=O)O)Cl,,
fk_506_m1,OKRZOXIQNKYTBL-ZNPYSLGISA-N,"InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(54-8)38(48)37-21-27(5)43(52,56-37)40(49)41(50)44-16-11-10-13-31(44)42(51)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37+,38+,39-,43+/m0/s1",154699854,C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@@H]([C@H]([C@H]2C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)O)OC,,
(S)-4'-Hydroxypropafenone,OKWVLRWZWPULGI-SFHVURJKSA-N,"InChI=1S/C21H27NO4/c1-2-13-22-14-18(24)15-26-21-6-4-3-5-19(21)20(25)12-9-16-7-10-17(23)11-8-16/h3-8,10-11,18,22-24H,2,9,12-15H2,1H3/t18-/m0/s1",154699855,CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccc(cc1)O)O,,
Aminoflavone M-VI,OLLJBHLSMFUULQ-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O4/c1-5-10(18)12(21-24)9-13(22)14(23)15(25-16(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4,21,23-24H,20H2,1H3",154699856,Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)O)NO)F,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[6-hydroxy-2-(3-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",OMHXBGBPZQHJEW-DAZJWRSOSA-N,"InChI=1S/C21H18O11/c22-9-3-1-2-8(4-9)13-6-11(23)10-5-12(24)15(7-14(10)30-13)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-22,24-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1",154699857,c1cc(cc(c1)O)c1cc(=O)c2cc(c(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]oxane-2-carboxylic acid",OOLGGESLZHGXGC-WHHIWHMYSA-N,"InChI=1S/C31H43NO10/c1-27(2,3)28(4,38)16-13-29-8-9-31(16,39-5)26-30(29)10-11-32-17(29)12-14-6-7-15(22(42-26)18(14)30)40-25-21(35)19(33)20(34)23(41-25)24(36)37/h6-7,16-17,19-21,23,25-26,32-35,38H,8-13H2,1-5H3,(H,36,37)/t16-,17-,19+,20+,21-,23+,25?,26-,28+,29-,30+,31-/m1/s1",154699858,CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN[C@@H]2Cc2ccc(c(c42)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O,,
"(2S,3S,4S,5R)-6-[[5-(carboxymethyl)-4-methyl-9-oxoxanthen-3-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",OQSVSSLJNHMAPI-GWQNJANKSA-N,"InChI=1S/C23H22O11/c1-9-11(8-32-23-18(29)16(27)17(28)21(34-23)22(30)31)5-6-13-15(26)12-4-2-3-10(7-14(24)25)20(12)33-19(9)13/h2-6,16-18,21,23,27-29H,7-8H2,1H3,(H,24,25)(H,30,31)/t16-,17-,18+,21-,23?/m0/s1",154699859,Cc1c(ccc2c(=O)c3cccc(CC(=O)O)c3oc12)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-[2-[4-(6-fluoro-2-hydroxy-1,2-benzoxazol-2-ium-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one",OQVDRRZXNOKBIU-UHFFFAOYSA-N,"InChI=1S/C24H30FN4O3/c1-15-4-3-10-28-23(15)26-16(2)19(24(28)30)9-13-27-11-7-17(8-12-27)22-20-6-5-18(25)14-21(20)32-29(22)31/h5-6,14-15,17,31H,3-4,7-13H2,1-2H3/q+1",154699861,CC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1c3ccc(cc3[o+]n1O)F)c2=O,,
M-1,ORFMCUSRHZJDBM-DPSXXVMFSA-N,"InChI=1S/C24H34O6/c1-13(25)24(30-14(2)26)9-7-17-15-11-23(5,29)20-10-18(27)19(28)12-21(20,3)16(15)6-8-22(17,24)4/h10,15-17,19,28-29H,6-9,11-12H2,1-5H3/t15-,16+,17+,19?,21-,22+,23-,24+/m1/s1",154699862,CC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@](C)(C4=CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)O)O)OC(=O)C,,
"7-Hydroxychromone, 7-hydroxy-glucuronide",OUHVBXUCPLMBNL-DKBOKBLXSA-N,"InChI=1S/C15H14O9/c16-8-3-4-22-9-5-6(1-2-7(8)9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1",154699863,c1cc2c(=O)ccoc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-8-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",OURIKXWHMJZDHE-YZOXJGBRSA-N,"InChI=1S/C20H17ClF3NO9/c21-8-5-9-11(25-18(31)34-19(9,20(22,23)24)4-3-7-1-2-7)10(6-8)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12-,13-,14+,15-,17?,19-/m0/s1",154699864,C1CC1C#C[C@]1(c2cc(cc(c2N=C(O)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl)C(F)(F)F,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(4,6,6-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid",OVBFDDZQQOCVTB-NJPGAIFGSA-N,"InChI=1S/C16H24O8/c1-15(2)6-4-16(3,14(15)22)5-7(6)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7?,8-,9-,10+,11-,13?,16?/m0/s1",154699865,CC1(C)C2CC(C)(CC2OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C1=O,,
10-Hydroxy-clomipramine,OVNBDHJPQNLBSY-UHFFFAOYSA-N,"InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-16(17)19(23)12-14-8-9-15(20)13-18(14)22/h3-4,6-9,13,19,23H,5,10-12H2,1-2H3",154699866,CN(C)CCCN1c2ccccc2C(Cc2ccc(cc12)Cl)O,,
"(2S,3S,4S,5R)-6-[(6S,7E,9Z)-17-carboxyheptadeca-7,9-dien-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",PARPHFPLQDJYGI-SGLWAERKSA-N,"InChI=1S/C24H40O9/c1-2-3-11-14-17(15-12-9-7-5-4-6-8-10-13-16-18(25)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,25,26)(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1",154699867,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Tripelennamine N-glucuronide,PAYFYCLCAWTSBX-UHFFFAOYSA-O,"InChI=1S/C22H29N3O6/c1-25(2,21-19(28)17(26)18(27)20(31-21)22(29)30)13-12-24(16-10-6-7-11-23-16)14-15-8-4-3-5-9-15/h3-11,17-21,26-28H,12-14H2,1-2H3/p+1",154699868,C[N+](C)(CCN(Cc1ccccc1)c1ccccn1)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"11-[3-(dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-5-ol",PBUTZRBWGXMKPS-UHFFFAOYSA-N,"InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-18-10-6-4-8-16(18)12-20(23)17-9-5-7-11-19(17)22/h4-11,15,20,23H,12-14H2,1-3H3",154699869,CC(CN(C)C)CN1c2ccccc2CC(c2ccccc12)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-2-carboxylic acid",PCJUMVMSWWTDAT-ONOLNTSHSA-N,"InChI=1S/C22H20O11/c23-16-17(24)20(21(26)27)33-22(18(16)25)31-8-1-2-9-12(3-8)28-6-11-10-4-14-15(30-7-29-14)5-13(10)32-19(9)11/h1-5,11,16-20,22-25H,6-7H2,(H,26,27)/t11-,16-,17-,18+,19-,20-,22?/m0/s1",154699870,c1cc2c(cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4,,
"3-(cyclohexylmethyl)-8-(hydroxymethyl)-1,7-dimethylpurine-2,6-dione",PCPMKBBRSWHCAD-UHFFFAOYSA-N,"InChI=1S/C15H22N4O3/c1-17-11(9-20)16-13-12(17)14(21)18(2)15(22)19(13)8-10-6-4-3-5-7-10/h10,20H,3-9H2,1-2H3",154699871,Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2CC1CCCCC1,,
7-(3-hydroxypentoxy)chromen-2-one,PDIHZXAOHSNFDO-UHFFFAOYSA-N,"InChI=1S/C14H16O4/c1-2-11(15)7-8-17-12-5-3-10-4-6-14(16)18-13(10)9-12/h3-6,9,11,15H,2,7-8H2,1H3",154699872,CCC(CCOc1ccc2ccc(=O)oc2c1)O,,
erythromycin,PGRWHWPTHNFQEN-LQDUVHJKSA-N,"InChI=1S/C37H71NO11/c1-14-27-37(10,43)31(40)21(3)15-20(2)17-35(8,42)33(49-34-29(39)26(38(11)12)16-23(5)46-34)24(6)30(22(4)19-45-27)48-28-18-36(9,44-13)32(41)25(7)47-28/h20-34,39-43H,14-19H2,1-13H3/t20-,21-,22-,23+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36+,37+/m0/s1",154699873,CC[C@@H]1[C@](C)([C@H]([C@@H](C)C[C@H](C)C[C@](C)([C@@H]([C@H](C)[C@@H]([C@@H](C)CO1)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)O)O)O,,
"(2S,3S,4S,5R)-6-(4-ethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",PHYRKQMERRGUEK-ZAOAHOKWSA-N,"InChI=1S/C14H18O8/c1-2-20-7-3-5-8(6-4-7)21-14-11(17)9(15)10(16)12(22-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14?/m0/s1",154699874,CCOc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",PLPQBSOCUVSKTP-WZDVMJGVSA-N,"InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27)/t10-,15+,16+,17-,18+,21?/m1/s1",154699875,C[C@H](c1ccc(c2ccccc2)c(c1)F)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
cyclosporine_a,PMATZTZNYRCHOR-UITTWSBISA-N,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41-,42+,43-,44-,45-,46+,47+,49+,50+,51-,52-/m1/s1",154699876,C/C=C/C[C@@H](C)[C@H]([C@@H]1C(=N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O,,
"1-(3-fluorophenyl)-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-2-yl]propyl]piperazin-1-yl]ethanol",PNDJGKITSSZBHH-UHFFFAOYSA-N,"InChI=1S/C25H29FN6O/c26-21-4-1-3-19(13-21)25(33)16-31-11-9-30(10-12-31)8-2-5-22-14-20-15-23(6-7-24(20)29-22)32-17-27-28-18-32/h1,3-4,6-7,13-15,17-18,25,29,33H,2,5,8-12,16H2",154699877,c1cc(cc(c1)F)C(CN1CCN(CCCc2cc3cc(ccc3[nH]2)n2cnnc2)CC1)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",PPCBELYSDXAMFR-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-11-8-6-10(7-9-11)18-19(14(23)12-4-2-3-5-13(12)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699878,COc1ccc(cc1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",PPNVNENSEFLUSY-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-11-6-4-5-10(9-11)18-19(14(23)12-7-2-3-8-13(12)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154699879,COc1cccc(c1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Lansoprazole sulfone,PQOKUEVEGVMXIV-UHFFFAOYSA-N,"InChI=1S/C17H16F3N3O3S/c1-10-7-15(26-9-17(18,19)20)11(2)14(21-10)8-27(24,25)16-22-12-5-3-4-6-13(12)23-16/h3-7H,8-9H2,1-2H3,(H,22,23)",154699880,Cc1cc(c(C)c(CS(=O)(=O)c2nc3ccccc3[nH]2)n1)OCC(F)(F)F,,
(2Z)-2-[(4R)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetaldehyde,PRDQWPILASEJBX-QIXZXHIJSA-N,"InChI=1S/C18H20FNO2S/c19-15-4-2-1-3-14(15)17(18(22)12-5-6-12)20-9-7-16(23)13(11-20)8-10-21/h1-4,8,10,12,16-17,23H,5-7,9,11H2/b13-8-/t16-,17-/m1/s1",154699881,c1ccc(c(c1)[C@H](C(=O)C1CC1)N1CC[C@H](/C(=C\C=O)/C1)S)F,,
"(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-[2-(4-chlorophenyl)-6-(hydroxymethyl)-6-methyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetate",PRKFXPDIUDYFII-UHFFFAOYSA-N,"InChI=1S/C29H32ClNO8/c1-29(15-32)12-20-24(16-5-3-2-4-6-16)23(17-7-9-18(30)10-8-17)19(31(20)14-29)11-22(33)38-13-21-25(34)26(35)27(36)28(37)39-21/h2-10,21,25-28,32,34-37H,11-15H2,1H3",154699882,CC1(Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)OCC3C(C(C(C(O)O3)O)O)O)n2C1)CO,,
"Np-nitrosonornicotine, N-glucuronide",PSNAJRIZSDTBSS-GRTDBQQJSA-O,"InChI=1S/C15H19N3O7/c19-10-11(20)13(15(22)23)25-14(12(10)21)17-5-1-3-8(7-17)9-4-2-6-18(9)16-24/h1,3,5,7,9-14,19-21H,2,4,6H2/p+1/t9?,10-,11-,12+,13-,14?/m0/s1",154699884,c1cc(c[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C1CCCN1N=O,,
"(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione",PUQHDRPYOGVOMS-QIONWKSUSA-N,"InChI=1S/C23H30N4O3S/c28-16-7-8-17-19(15-16)23(30)27(22(17)29)10-4-3-9-25-11-13-26(14-12-25)21-18-5-1-2-6-20(18)31-24-21/h1-2,5-6,16-17,19,28H,3-4,7-15H2/t16?,17-,19+/m1/s1",154699885,c1ccc2c(c1)c(ns2)N1CCN(CCCCN2C(=O)[C@@H]3CCC(C[C@@H]3C2=O)O)CC1,,
Hydroxy-clotiazepam,PVDJJNSOPTZFFV-UHFFFAOYSA-N,"InChI=1S/C16H15ClN2O2S/c1-9(20)13-7-11-15(10-5-3-4-6-12(10)17)18-8-14(21)19(2)16(11)22-13/h3-7,9,20H,8H2,1-2H3",154699886,CC(c1cc2C(=NCC(=O)N(C)c2s1)c1ccccc1Cl)O,,
"1-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethanol",PVGZWYYCGWPQRV-UHFFFAOYSA-N,"InChI=1S/C10H19N5OS/c1-6(16)11-7-12-8(15-10(2,3)4)14-9(13-7)17-5/h6,16H,1-5H3,(H2,11,12,13,14,15)",154699887,CC(N=c1nc([nH]c(n1)SC)NC(C)(C)C)O,,
sulfo (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate,PWQKGXQZPPKRFB-QMMMGPOBSA-N,"InChI=1S/C13H12O6S/c1-8(13(15)19-20(16,17)18)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,16,17,18)/t8-/m0/s1",154699888,C[C@@H](c1ccc2cc(ccc2c1)O)C(=O)OS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[3-(2-cyanopyridin-4-yl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid",PXFJUSGWRQLDOE-ZBCYVVTKSA-N,"InChI=1S/C19H16N6O6/c20-8-11-7-10(3-6-22-11)16-23-17(9-1-4-21-5-2-9)25(24-16)18-14(28)12(26)13(27)15(31-18)19(29)30/h1-7,12-15,18,26-28H,(H,29,30)/t12-,13-,14+,15-,18?/m0/s1",154699889,c1cnccc1c1nc(c2ccnc(c2)C#N)nn1C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Pyridone,PXUPJAZIXWUXAX-UHFFFAOYSA-N,"InChI=1S/C13H10FN3O2S/c14-9-4-10-11(5-12(9)19)17-13(16-10)20-6-7-3-8(18)1-2-15-7/h1-5,19H,6H2,(H,15,18)(H,16,17)",154699890,c1c[nH]c(cc1=O)CSc1[nH]c2cc(c(cc2n1)O)F,,
"[2-chloro-4-(2,4-dichlorophenyl)phenyl] hydrogen sulfate",QAPKFUYZESKCHS-UHFFFAOYSA-N,"InChI=1S/C12H7Cl3O4S/c13-8-2-3-9(10(14)6-8)7-1-4-12(11(15)5-7)19-20(16,17)18/h1-6H,(H,16,17,18)",154699891,c1cc(c(cc1c1ccc(cc1Cl)Cl)Cl)OS(=O)(=O)O,,
6alpha-Hydroxy-17beta-Ethinylestradiol,QAPYNJHRINFWAG-SSFAQJFESA-N,"InChI=1S/C21H26O3/c1-4-21(24)10-8-18-19(2)12-17(23)15-11-13(22)5-6-14(15)16(19)7-9-20(18,21)3/h1,5-6,11,16-18,22-24H,7-10,12H2,2-3H3/t16-,17+,18+,19-,20+,21+/m1/s1",154699892,C#C[C@@]1(CC[C@H]2[C@]3(C)C[C@@H](c4cc(ccc4[C@H]3CC[C@]12C)O)O)O,,
6beta-Hydroxy-17beta-Ethinylestradiol,QAPYNJHRINFWAG-YQPXSLGVSA-N,"InChI=1S/C21H26O3/c1-4-21(24)10-8-18-19(2)12-17(23)15-11-13(22)5-6-14(15)16(19)7-9-20(18,21)3/h1,5-6,11,16-18,22-24H,7-10,12H2,2-3H3/t16-,17-,18+,19-,20+,21+/m1/s1",154699893,C#C[C@@]1(CC[C@H]2[C@]3(C)C[C@H](c4cc(ccc4[C@H]3CC[C@]12C)O)O)O,,
(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethylurea,QAVLMIJBDWRSOJ-LURJTMIESA-N,"InChI=1S/C11H12N2O2S/c1-6(13-11(12)15)9-4-7-2-3-8(14)5-10(7)16-9/h2-6,14H,1H3,(H3,12,13,15)/t6-/m0/s1",154699894,C[C@@H](c1cc2ccc(cc2s1)O)NC(=N)O,,
"(2S,3S,4S,5R)-6-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",QCBWEVBGELGABM-PZYOUWLLSA-N,"InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25?/m0/s1",154699895,Cc1c(CC(=O)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC,,
Pefloxacin O-glucuronide,QDEVJYIKQHAKNT-KTQJQPAOSA-N,"InChI=1S/C23H28FN3O9/c1-3-26-10-12(22(34)36-23-19(31)17(29)18(30)20(35-23)21(32)33)16(28)11-8-13(24)15(9-14(11)26)27-6-4-25(2)5-7-27/h8-10,17-20,23,29-31H,3-7H2,1-2H3,(H,32,33)/t17-,18-,19+,20-,23?/m0/s1",154699896,CCn1cc(c(=O)c2cc(c(cc12)N1CCN(C)CC1)F)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Tienilic acid-s-oxide,QEVMJPARVMJGMC-UHFFFAOYSA-N,"InChI=1S/C13H8Cl2O5S/c14-11-7(13(18)9-2-1-5-21(9)19)3-4-8(12(11)15)20-6-10(16)17/h1-5H,6H2,(H,16,17)",154699897,c1cc(C(=O)c2ccc(c(c2Cl)Cl)OCC(=O)O)s(=O)c1,,
Aminoflavone M-II O-glucuronide,QEXKIRZJZBQQPU-DCIOMXRHSA-N,"InChI=1S/C22H19F3N2O9/c1-6-13(24)15(27-36-22-18(31)16(29)17(30)20(35-22)21(32)33)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(26)8(23)4-7/h2-5,16-18,20,22,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,22-/m0/s1",154699898,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)NO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)F,,
"7-(3-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol",QFEYWSNHHNNZCP-UHFFFAOYSA-N,"InChI=1S/C13H24O4/c1-9(14)6-7-16-11-4-2-10-3-5-13(15)17-12(10)8-11/h9-15H,2-8H2,1H3",154699899,CC(CCOC1CCC2CCC(O)OC2C1)O,,
"3,4-Diphenyl-7-hydroxycoumarin, 7-hydroxy-glucuronide",QHFKYWZGVOSUJH-RTCYWULBSA-N,"InChI=1S/C27H22O9/c28-21-22(29)24(25(31)32)36-27(23(21)30)34-16-11-12-17-18(13-16)35-26(33)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,21-24,27-30H,(H,31,32)/t21-,22-,23+,24-,27+/m0/s1",154699900,c1ccc(cc1)c1c2ccc(cc2oc(=O)c1c1ccccc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-[(3-hydroxycyclohexyl)methyl]-1,7,8-trimethylpurine-2,6-dione",QJYDMSYDZAXBOV-UHFFFAOYSA-N,"InChI=1S/C15H22N4O3/c1-9-16-13-12(17(9)2)14(21)18(3)15(22)19(13)8-10-5-4-6-11(20)7-10/h10-11,20H,4-8H2,1-3H3",154699901,Cc1nc2c(c(=O)n(C)c(=O)n2CC2CCCC(C2)O)n1C,,
4-Iodobenzoyl glyucuronide,QLHNUPHXNJRFOY-XFVPOMSTSA-N,"InChI=1S/C13H13IO8/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)/t7-,8-,9+,10-,13?/m0/s1",154699902,c1cc(ccc1C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)I,,
"(2S,3S,4S,5R)-6-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",QMAWHLGOYBNGRJ-GWOGNAIMSA-N,"InChI=1S/C22H24O9/c1-28-15-9-13(10-16(11-15)29-2)4-3-12-5-7-14(8-6-12)30-22-19(25)17(23)18(24)20(31-22)21(26)27/h3-11,17-20,22-25H,1-2H3,(H,26,27)/b4-3+/t17-,18-,19+,20-,22?/m0/s1",154699903,COc1cc(/C=C/c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)cc(c1)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxybenzo[a]pyren-7-yl)oxyoxane-2-carboxylic acid",QOTFDLQHFBVWMK-QKBZUBFZSA-N,"InChI=1S/C26H20O8/c27-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,20-22,24,26-30H,(H,31,32)/t20-,21-,22+,24-,26?/m0/s1",154699904,c1cc2ccc3cc4c(ccc(c4OC4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)O)c4ccc(c1)c2c34,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid",QPDWXTKZYWVOOP-SGLWAERKSA-N,"InChI=1S/C24H40O9/c1-2-3-11-14-17(25)15-12-9-7-5-4-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24-25,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1",154699905,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",QPZFVYCQQOLROG-PDHYLSHYSA-N,"InChI=1S/C18H24N2O7/c1-20(2)7-6-9-8-19-10-4-3-5-11(12(9)10)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h3-5,8,13-16,18-19,21-23H,6-7H2,1-2H3,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1",154699906,CN(C)CCc1c[nH]c2cccc(c12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"4,5-Dihydrodrospirenone",QRLGYRXUXCWMCE-AAQOLUSRSA-N,"InChI=1S/C24H34O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h12-18,20-21,25H,3-11H2,1-2H3/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1",154699907,C[C@@]12CCC(CC2[C@@H]2C[C@@H]2C2C1CC[C@@]1(C)C2[C@@H]2C[C@@H]2C21CCC(=O)O2)O,,
ivermectin,QSENXEKZWYFFJK-FKLTURBQSA-N,"InChI=1S/C48H74O13/c1-26(2)32-19-20-47(55-25-32)24-35-17-16-34(61-47)15-13-28(4)44(27(3)11-10-12-33-14-18-36-42(49)29(5)21-37(46(51)58-35)48(33,36)52)59-41-23-39(54-9)45(31(7)57-41)60-40-22-38(53-8)43(50)30(6)56-40/h10-13,21,26-27,30-32,34-45,49-50,52H,14-20,22-25H2,1-9H3/b11-10-,28-13-,33-12+/t27-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,47-,48+/m0/s1",154699908,CC(C)[C@H]1CC[C@]2(C[C@@H]3CC[C@@H](C/C=C(/C)\[C@H]([C@@H](C)/C=C\C=C\4/CC[C@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@@]45O)C)O)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)OC1,,
"3,4-Dihydroxynelfinavir",QTSSATVFYFFGRH-HPHCTBIGSA-N,"InChI=1S/C32H45N3O5S/c1-20-24(14-15-27(36)29(20)38)30(39)33-25(19-41-23-12-6-5-7-13-23)28(37)18-35-17-22-11-9-8-10-21(22)16-26(35)31(40)34-32(2,3)4/h5-7,12-15,21-22,25-26,28,36-38H,8-11,16-19H2,1-4H3,(H,33,39)(H,34,40)/t21-,22+,25-,26-,28+/m0/s1",154699909,Cc1c(ccc(c1O)O)C(=N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O)O)O,,
Licofelone M2,QUCLYFKWRYCDCG-UHFFFAOYSA-N,"InChI=1S/C23H22ClNO3/c1-23(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(24)19(26)10-15)17(11-20(27)28)25(18)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)",154699910,CC1(C)Cc2c(c3ccccc3)c(c3ccc(c(c3)O)Cl)c(CC(=O)O)n2C1,,
S-MTPPA,QVRAPMOKLOZAAU-UHFFFAOYSA-N,"InChI=1S/C15H16O2S/c1-10-8-9-18-13(10)11-4-6-12(7-5-11)15(2,3)14(16)17/h4-9H,1-3H3,(H,16,17)",154699912,Cc1ccsc1c1ccc(cc1)C(C)(C)C(=O)O,,
4-(hydroxymethyl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide,QWBFRRFWEZMWIB-UHFFFAOYSA-N,"InChI=1S/C16H15N3O3S/c20-12-13-6-8-15(9-7-13)23(21,22)18-16-10-11-17-19(16)14-4-2-1-3-5-14/h1-11,18,20H,12H2",154699913,c1ccc(cc1)n1c(ccn1)NS(=O)(=O)c1ccc(cc1)CO,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-(5-hydroxy-3-oxodecyl)-2-methoxyphenoxy]oxane-2-carboxylic acid",QWMJIWQZAQQMMV-NKLDDAGYSA-N,"InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(31-2)17(11-13)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14?,18-,19-,20+,21-,23?/m0/s1",154699914,CCCCCC(CC(=O)CCc1ccc(c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O,,
"4-(2,6-dichloroanilino)-3-(2-hydroxyethyl)phenol",QXCJJTXPLFSTFY-UHFFFAOYSA-N,"InChI=1S/C14H13Cl2NO2/c15-11-2-1-3-12(16)14(11)17-13-5-4-10(19)8-9(13)6-7-18/h1-5,8,17-19H,6-7H2",154699915,c1cc(c(c(c1)Cl)Nc1ccc(cc1CCO)O)Cl,,
"(4Z)-4-ethylidene-7,13-dihydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",QYQIWFZWIVRCDH-JYOAFUTRSA-N,"InChI=1S/C18H23NO7/c1-3-11-6-10(2)18(24,9-20)17(23)25-8-12-7-14(21)19-5-4-13(15(12)19)26-16(11)22/h3,7,13-15,20-21,24H,2,4-6,8-9H2,1H3/b11-3-",154699916,C/C=C\1/CC(=C)C(CO)(C(=O)OCC2=CC(N3CCC(C23)OC1=O)O)O,,
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(3-phenyloxiran-2-yl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid,QYYOHGIHNQSSFZ-YRFCHQJDSA-N,"InChI=1S/C19H25N3O7S/c20-12(19(27)28)6-7-15(23)22-13(18(26)21-8-16(24)25)9-30-10-14-17(29-14)11-4-2-1-3-5-11/h1-5,12-14,17H,6-10,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t12-,13-,14?,17?/m0/s1",154699917,c1ccc(cc1)C1C(CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O1,,
l-ifosfamide,RAXABQCFPAWRSY-AHMWTOSDSA-N,"InChI=1S/C9H18Cl3N2O3P/c10-2-5-13(6-3-11)18(16)14(7-4-12)9(15)1-8-17-18/h9,15H,1-8H2/t9?,18-/m0/s1",154699918,C1CO[P@@](=O)(N(CCCl)CCCl)N(CCCl)C1O,,
Flavone 4p-O-glucuronide,RBIKMLZICCKZKT-ZFORQUDYSA-N,"InChI=1S/C21H18O9/c22-13-9-15(29-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1",154699919,c1ccc2c(c1)c(=O)cc(c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)o2,,
"3-ethyl-2,9-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one",RBTHKVQFHNZPHN-UHFFFAOYSA-N,"InChI=1S/C12H18N2O/c1-4-10-9(3)13-11-8(2)6-5-7-14(11)12(10)15/h8H,4-7H2,1-3H3",154699920,CCc1c(C)nc2C(C)CCCn2c1=O,,
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(E)-3-(prop-2-enyldisulfanyl)prop-1-enyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid,RCLYCBNSJJJOKN-UEUCCFLYSA-N,"InChI=1S/C16H25N3O6S3/c1-2-6-27-28-8-3-7-26-10-12(15(23)18-9-14(21)22)19-13(20)5-4-11(17)16(24)25/h2-3,7,11-12H,1,4-6,8-10,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/b7-3+/t11-,12-/m0/s1",154699921,C=CCSSC/C=C/SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
4'-Hydroxy-seratrodast,RCTPAQGTCLHAJU-SFHVURJKSA-N,"InChI=1S/C22H26O5/c1-13-14(2)22(27)20(15(3)21(13)26)18(7-5-4-6-8-19(24)25)16-9-11-17(23)12-10-16/h9-12,18,23H,4-8H2,1-3H3,(H,24,25)/t18-/m0/s1",154699922,CC1=C(C)C(=O)C(=C(C)C1=O)[C@@H](CCCCCC(=O)O)c1ccc(cc1)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9-oxo-10H-benzo[a]anthracen-2-yl)amino]oxyoxane-2-carboxylic acid",RHYNZJFHPJNMNG-VDPKEQMDSA-N,"InChI=1S/C24H21NO8/c26-16-6-4-12-9-17-13(7-14(12)8-16)2-1-11-3-5-15(10-18(11)17)25-33-24-21(29)19(27)20(28)22(32-24)23(30)31/h1-5,7-10,19-22,24-25,27-29H,6H2,(H,30,31)/t19-,20-,21+,22-,24?/m0/s1",154699924,c1cc2cc3=CC(=O)CC=c3cc2c2cc(ccc12)NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"Thiophene-4,5-epoxide",RJEINYXLECHKSU-UHFFFAOYSA-N,"InChI=1S/C13H8Cl2O5S/c14-10-5(12(18)8-3-7-13(20-7)21-8)1-2-6(11(10)15)19-4-9(16)17/h1-3,7,13H,4H2,(H,16,17)",154699925,c1cc(c(c(c1C(=O)C1=CC2C(O2)S1)Cl)Cl)OCC(=O)O,,
"Phloretin, 4p-hydroxy-glucuronide",RJFGKPUMNZYKLG-ZFORQUDYSA-N,"InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(8-14(15)25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-22,24-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1",154699926,c1cc(ccc1CCC(=O)c1c(cc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
"(2S,3S,4S,5R)-6-[4-(3,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",RKQLEENPCJRZQG-WQUGZTNDSA-N,"InChI=1S/C21H18O11/c22-9-3-6-11-12(7-9)31-18(15(25)13(11)23)8-1-4-10(5-2-8)30-21-17(27)14(24)16(26)19(32-21)20(28)29/h1-7,14,16-17,19,21-22,24-27H,(H,28,29)/t14-,16-,17+,19-,21?/m0/s1",154699927,c1cc(ccc1c1c(c(=O)c2ccc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
glutathionyl-brostallicin,RMLABMNJFBPRJW-WIXBZOCESA-N,"InChI=1S/C40H52BrN15O11S/c1-53-15-21(9-27(53)35(62)45-7-8-46-40(43)44)49-37(64)29-11-23(17-55(29)3)51-38(65)30-12-22(16-56(30)4)50-36(63)28-10-20(14-54(28)2)48-33(60)24(41)18-68-19-26(34(61)47-13-32(58)59)52-31(57)6-5-25(42)39(66)67/h9-12,14-17,24-26H,5-8,13,18-19,42H2,1-4H3,(H,45,62)(H,47,61)(H,48,60)(H,49,64)(H,50,63)(H,51,65)(H,52,57)(H,58,59)(H,66,67)(H4,43,44,46)/t24?,25-,26-/m0/s1",154699928,Cn1cc(cc1C(=O)NCCNC(=N)N)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)N=C(C(CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)Br)O,,
"(2S,3S,4S,5R)-6-(3,5-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",RNIDRAZXQJUZTQ-WQUGZTNDSA-N,"InChI=1S/C21H18O11/c22-10-6-9(30-21-17(27)14(24)16(26)19(32-21)20(28)29)7-11-12(10)13(23)15(25)18(31-11)8-4-2-1-3-5-8/h1-7,14,16-17,19,21-22,24-27H,(H,28,29)/t14-,16-,17+,19-,21?/m0/s1",154699929,c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
"6-oxaheptacyclo[11.10.2.02,8.05,7.010,24.017,25.018,23]pentacosa-1(24),2(8),3,5(7),9,11,13(25),14,16,18,20,22-dodecaene",RNWHENHYLHGYSS-UHFFFAOYSA-N,InChI=1S/C24H12O/c1-2-6-17-15(5-1)16-7-3-4-13-8-9-14-12-19-18(10-11-20-24(19)25-20)23(17)22(14)21(13)16/h1-12H,154699930,c1ccc2c(c1)c1cccc3ccc4cc5c(ccc6c5O6)c2c4c13,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxane-2-carboxylic acid",ROQAUFRWFXOLOE-GDBUUVARSA-N,"InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21?/m0/s1",154699931,CN(CCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",RQTUXVFRLKPUJG-ZAOAHOKWSA-N,"InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14?/m0/s1",154699932,CCC1(c2ccc(cc2)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=NC(=O)N=C1O)O,,
15-Hydroxypatchoulol,RTSORXBIZDRAMP-RKEKIRQTSA-N,"InChI=1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14+,15-/m1/s1",154699933,CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13O)CO,,
Hydroxy-DA-8164,RVNYBPJBGREPNU-UHFFFAOYSA-N,"InChI=1S/C25H36N6O5S/c1-5-7-20-22-23(31(4)29-20)25(33)28-24(27-22)19-14-18(9-10-21(19)36-15-16(2)32)37(34,35)26-12-11-17-8-6-13-30(17)3/h9-10,14,16-17,26,32H,5-8,11-13,15H2,1-4H3,(H,27,28,33)",154699935,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC(C)O)S(=O)(=O)NCCC3CCCN3C)n2)n(C)n1,,
"(2S,3S,4S,5R)-6-[1-(2,6-dimethylphenoxy)propan-2-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",RWJCSHWLXABCAS-RNQPHIEHSA-N,"InChI=1S/C17H24O8/c1-8-5-4-6-9(2)14(8)23-7-10(3)24-17-13(20)11(18)12(19)15(25-17)16(21)22/h4-6,10-13,15,17-20H,7H2,1-3H3,(H,21,22)/t10?,11-,12-,13+,15-,17?/m0/s1",154699937,Cc1cccc(C)c1OCC(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
[2-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfinylmethyl]-3-methoxypyridin-4-yl]oxymethanol,RWTUXUHGTKVBCL-UHFFFAOYSA-N,"InChI=1S/C16H15F2N3O5S/c1-24-14-12(19-5-4-13(14)25-8-22)7-27(23)16-20-10-3-2-9(26-15(17)18)6-11(10)21-16/h2-6,15,22H,7-8H2,1H3,(H,20,21)",154699938,COc1c(CS(=O)c2nc3ccc(cc3[nH]2)OC(F)F)nccc1OCO,,
"2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)acetaldehyde",RWVLUTFSOYZBDA-UHFFFAOYSA-N,"InChI=1S/C5H8N4O2/c1-2-8-5(11)9(3-4-10)7-6-8/h4H,2-3H2,1H3",154699939,CCn1c(=O)n(CC=O)nn1,,
15-alpha-hydroxydesogestrel,RWVQLLLACWCLQR-XITVERIXSA-N,"InChI=1S/C22H30O2/c1-4-21-12-14(3)19-16-9-7-6-8-15(16)10-11-17(19)20(21)18(23)13-22(21,24)5-2/h2,8,16-20,23-24H,3-4,6-7,9-13H2,1H3/t16-,17+,18-,19+,20+,21-,22-/m0/s1",154699940,CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1[C@H](C[C@]2(C#C)O)O,,
6-Hydroxy-R-acenocoumarol,RXFXXWMNPIVMHP-UHFFFAOYSA-N,"InChI=1S/C19H15NO7/c1-10(21)9-14(11-5-7-12(8-6-11)20(25)26)16-17(23)13-3-2-4-15(22)18(13)27-19(16)24/h2-8,14,22-23H,9H2,1H3",154699941,CC(=O)CC(c1ccc(cc1)N(=O)=O)c1c(c2cccc(c2oc1=O)O)O,,
Nicotine N-glucuronide,SAWAIULJDYFLPD-XRPMQRQJSA-O,"InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15?/m0/s1",154699943,CN1CCCC1c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2Z)-2-propylpenta-2,4-dienoyl]oxyoxane-2-carboxylic acid",SAZCFXWQTSLYCS-DYYLRZFVSA-N,"InChI=1S/C14H20O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h3,5,8-11,14-17H,1,4,6H2,2H3,(H,18,19)/b7-5-/t8-,9-,10+,11-,14?/m0/s1",154699944,C=C/C=C(/CCC)\C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
2-[2-[4-(3-methylthiophen-2-yl)phenyl]propanoyloxyamino]ethanesulfonic acid,SCEQSTKTVDFSQK-UHFFFAOYSA-N,"InChI=1S/C16H19NO5S2/c1-11-7-9-23-15(11)14-5-3-13(4-6-14)12(2)16(18)22-17-8-10-24(19,20)21/h3-7,9,12,17H,8,10H2,1-2H3,(H,19,20,21)",154699945,Cc1ccsc1c1ccc(cc1)C(C)C(=O)ONCCS(=O)(=O)O,,
Aminoflavone N-glucuronide (MX),SDLMJDGDMKNPGY-GCGJSEPQSA-N,"InChI=1S/C22H19F3N2O8/c1-6-13(24)15(27-21-18(31)16(29)17(30)20(35-21)22(32)33)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(26)8(23)4-7/h2-5,16-18,20-21,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,21+/m0/s1",154699946,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)N)oc2c1F)N[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)F,,
"[(3-methyl-9H-pyrido[2,3-b]indol-2-yl)amino] hydrogen sulfate",SEHPJJKSFDOKGR-UHFFFAOYSA-N,"InChI=1S/C12H11N3O4S/c1-7-6-9-8-4-2-3-5-10(8)13-12(9)14-11(7)15-19-20(16,17)18/h2-6H,1H3,(H2,13,14,15)(H,16,17,18)",154699947,Cc1cc2c3ccccc3[nH]c2nc1NOS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[3-chloro-5-fluoro-4-(5-methyl-2-oxo-3H-indol-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",SETAFJOLASRPRK-DAZJWRSOSA-N,"InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1",154699948,Cc1ccc2c(c1)CC(=O)N2c1c(cc(cc1F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"2-[2-(2,6-dichloro-4-sulfooxyanilino)-5-hydroxyphenyl]acetic acid",SEUWKZLWRGWUAC-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO7S/c15-10-5-9(24-25(21,22)23)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(19)20/h1-3,5-6,17-18H,4H2,(H,19,20)(H,21,22,23)",154699949,c1cc(c(cc1O)CC(=O)O)Nc1c(cc(cc1Cl)OS(=O)(=O)O)Cl,,
Lumiracoxib M22,SEZLIFDZXOQYCW-DAZJWRSOSA-N,"InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1",154699950,Cc1ccc(c(c1)CC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Nc1c(cc(cc1F)O)Cl,,
"[(3R,8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate",SFLFQWSDLZNFPJ-JASYKLOUSA-N,"InChI=1S/C22H30O5S/c1-4-21-13-14(3)20-17-9-7-16(27-28(24,25)26)12-15(17)6-8-18(20)19(21)10-11-22(21,23)5-2/h2,12,16-20,23H,3-4,6-11,13H2,1H3,(H,24,25,26)/t16-,17+,18+,19+,20-,21+,22+/m1/s1",154699951,CC[C@]12CC(=C)[C@@H]3[C@H]4CC[C@H](C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OS(=O)(=O)O,,
3-hydroxyguanfacine,SHBGZECCBYCTEJ-UHFFFAOYSA-N,"InChI=1S/C9H9Cl2N3O3/c10-7-3(1-6(17)14-9(12)13)8(11)5(16)2-4(7)15/h2,15-16H,1H2,(H4,12,13,14,17)",154699952,C(c1c(c(cc(c1Cl)O)O)Cl)C(=NC(=N)N)O,,
"(2S,3S,4S,5R)-6-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",SHJZLGVIOYFHCB-AURBXFGWSA-N,"InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16?/m0/s1",154699953,COc1ccc(/C=C/C(=O)O)cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Phenol A,SHPSERQFHJFJAW-UHFFFAOYSA-N,"InChI=1S/C19H23NO4/c1-2-22-16-9-8-15(21)12-17(16)24-19(14-6-4-3-5-7-14)18-13-20-10-11-23-18/h3-9,12,18-21H,2,10-11,13H2,1H3",154699954,CCOc1ccc(cc1OC(c1ccccc1)C1CNCCO1)O,,
Aminoflavone M-IV O-sulfate,SHPUPBLJTYTUDO-UHFFFAOYSA-N,"InChI=1S/C16H11F3N2O6S/c1-5-10(18)12(21)9-13(22)16(27-28(23,24)25)14(26-15(9)11(5)19)6-2-3-8(20)7(17)4-6/h2-4H,20-21H2,1H3,(H,23,24,25)",154699955,Cc1c(c(c2c(=O)c(c(c3ccc(c(c3)F)N)oc2c1F)OS(=O)(=O)O)N)F,,
3-[3-(benzenesulfonamido)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoic acid,SINNEOMVGGONDX-UHFFFAOYSA-N,"InChI=1S/C16H21NO5S/c18-14-9-10-8-13(14)12(6-7-15(19)20)16(10)17-23(21,22)11-4-2-1-3-5-11/h1-5,10,12-14,16-18H,6-9H2,(H,19,20)",154699956,c1ccc(cc1)S(=O)(=O)NC1C2CC(C1CCC(=O)O)C(C2)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",SJDCPSVIXJWGOE-MBIBTLSJSA-N,"InChI=1S/C21H18O10/c22-10-7-5-9(6-8-10)17-18(13(23)11-3-1-2-4-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1",154699957,c1ccc2c(c1)c(=O)c(c(c1ccc(cc1)O)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Clozapine N-glucuronide,SJZOZBLWKIWHFH-UHFFFAOYSA-O,"InChI=1S/C24H27ClN4O6/c1-29(23-20(32)18(30)19(31)21(35-23)24(33)34)10-8-28(9-11-29)22-14-4-2-3-5-15(14)26-16-7-6-13(25)12-17(16)27-22/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H-,26,27,33,34)/p+1",154699958,C[N+]1(CCN(CC1)C1=Nc2cc(ccc2Nc2ccccc12)Cl)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"4,5-diethyl-2-propyl-1,2,4-triazol-3-one",SLLRYCOTOHVHSM-UHFFFAOYSA-N,"InChI=1S/C9H17N3O/c1-4-7-12-9(13)11(6-3)8(5-2)10-12/h4-7H2,1-3H3",154699959,CCCn1c(=O)n(CC)c(CC)n1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propan-2-ylphenoxy)oxane-2-carboxylic acid",SNKJPAACBYGQFK-HXMBFPRCSA-N,"InChI=1S/C15H20O7/c1-7(2)8-3-5-9(6-4-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h3-7,10-13,15-18H,1-2H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1",154699960,CC(C)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]oxane-2-carboxylic acid",SOAWPLUCMRWYQW-WFOPRKHUSA-N,"InChI=1S/C21H34O8/c1-19(2)11-5-6-20(3)12(8-11)10(4-7-21(19,20)27)9-28-18-15(24)13(22)14(23)16(29-18)17(25)26/h10-16,18,22-24,27H,4-9H2,1-3H3,(H,25,26)/t10-,11-,12+,13+,14+,15-,16+,18?,20+,21-/m1/s1",154699961,CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CC[C@@]13O)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"methyl 2-(2-chlorophenyl)-2-[5-(2-oxoethyl)-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl]acetate",SPCDTEIYDXUKFI-UHFFFAOYSA-N,"InChI=1S/C16H18ClNO3S/c1-21-16(20)15(12-4-2-3-5-13(12)17)18-8-6-14(22)11(10-18)7-9-19/h2-5,9,15,22H,6-8,10H2,1H3",154699963,COC(=O)C(c1ccccc1Cl)N1CCC(=C(CC=O)C1)S,,
"7-[8-(2,2-dimethylbutanoyloxy)-2-methyl-6-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid",SQCZTCQYRLPXBU-UHFFFAOYSA-N,"InChI=1S/C25H38O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,16,18-21,23,26-27H,2,6,9-10,12-14H2,1,3-5H3,(H,28,29)",154699964,CCC(C)(C)C(=O)OC1CC(=C)C=C2C=CC(C)C(CCC(CC(CC(=O)O)O)O)C12,,
"2-[5-[2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)-1H-imidazol-3-ium-3-yl]methyl]phenyl]phenyl]-1,5-dihydrotetrazol-2-yl]-6-(dihydroxymethyl)oxane-3,4,5-triol",SRIGUAVCZXEAHJ-UHFFFAOYSA-O,"InChI=1S/C28H35ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,26-28,32,36-41H,2-3,8,13-14H2,1H3/p+1",154699965,CCCCC1=[NH+]C(=C(CO)N1Cc1ccc(cc1)c1ccccc1C1N=NN(C2C(C(C(C(C(O)O)O2)O)O)O)N1)Cl,,
"Tyrphostin B42, 4-O-glucuronide",SSBVDYQLOOVCBF-DLYXBSSTSA-N,"InChI=1S/C23H22N2O9/c24-10-14(21(30)25-11-12-4-2-1-3-5-12)8-13-6-7-16(15(26)9-13)33-23-19(29)17(27)18(28)20(34-23)22(31)32/h1-9,17-20,23,26-29H,11H2,(H,25,30)(H,31,32)/b14-8+/t17-,18-,19+,20-,23+/m0/s1",154699966,c1ccc(cc1)CN=C(/C(=C/c1ccc(c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/C#N)O,,
"(2S,3S,4S,5R)-6-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",SSJQVDUAKDRWTA-VTOJQLKUSA-N,"InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26?,28?/m0/s1",154699967,CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)C2(CC)O)c1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(2-methyl-5-propan-2-ylphenyl) hydrogen sulfate,STFQFVOYWIOQOT-UHFFFAOYSA-N,"InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)",154699968,CC(C)c1ccc(C)c(c1)OS(=O)(=O)O,,
"(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",STGBANHLMLBDFU-FRMANSKWSA-N,"InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)20-17(26)15(24)11-5-4-10(8-13(11)34-20)33-23-19(28)16(25)18(27)21(35-23)22(29)30/h3-8,16,18-19,21,23,25-28H,1-2H3,(H,29,30)/t16-,18-,19+,21-,23?/m0/s1",154699969,COc1ccc(cc1OC)c1c(c(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"6,7-dmydn>7-hydroxy-l-hydroxymethyl-5J/-pyrrolizine (DHP)",STGQXXNYKQCDKN-UUILKARUSA-N,"InChI=1S/C18H25NO6/c1-4-12-9-11(2)17(3,22)16(21)24-10-13-5-7-19-8-6-14(18(13,19)23)25-15(12)20/h4-5,11,14,22-23H,6-10H2,1-3H3/b12-4+",154699970,C/C=C/1\CC(C)C(C)(C(=O)OCC2=CCN3CCC(C23O)OC1=O)O,,
"(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",STYWOSKAMYSBSP-VVRSNZIZSA-N,"InChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1",154699972,CC1(C)C(C=C(Br)Br)C1C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[1-[2-[(4S)-6-chloro-8-hydroxy-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]ethynyl]cyclopropyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",SUVBXWXDHXJMOP-XNSSWWKFSA-N,"InChI=1S/C20H17ClF3NO10/c21-7-5-8-10(9(26)6-7)25-17(32)35-19(8,20(22,23)24)4-3-18(1-2-18)34-16-13(29)11(27)12(28)14(33-16)15(30)31/h5-6,11-14,16,26-29H,1-2H2,(H,25,32)(H,30,31)/t11-,12-,13+,14-,16?,19-/m0/s1",154699973,C1CC1(C#C[C@]1(c2cc(cc(c2N=C(O)O1)O)Cl)C(F)(F)F)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
N-Desmethylerythromycin,SXRMKZCUOASAPB-BEUWEJSBSA-N,"InChI=1S/C36H69NO11/c1-13-26-36(10,42)30(39)20(3)14-19(2)16-34(8,41)32(48-33-28(38)25(37-11)15-22(5)45-33)23(6)29(21(4)18-44-26)47-27-17-35(9,43-12)31(40)24(7)46-27/h19-33,37-42H,13-18H2,1-12H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36+/m0/s1",154699974,CC[C@@H]1[C@](C)([C@@H]([C@H](C)C[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@H]([C@@H](C)CO1)O[C@H]1C[C@](C)([C@H]([C@H](C)O1)O)OC)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)NC)O)O)O)O,,
"(2S,3S,4S,5R)-6-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",SYNNBRRQNWDVQW-CAZZKBMBSA-N,"InChI=1S/C27H28ClNO11/c1-29-7-6-12(16(32)10-29)19-18(39-27-23(35)21(33)22(34)25(40-27)26(36)37)9-15(31)20-14(30)8-17(38-24(19)20)11-4-2-3-5-13(11)28/h2-5,8-9,12,16,21-23,25,27,31-35H,6-7,10H2,1H3,(H,36,37)/t12-,16+,21-,22-,23+,25-,27?/m0/s1",154699975,CN1CC[C@@H]([C@@H](C1)O)c1c(cc(c2c(=O)cc(c3ccccc3Cl)oc12)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
2beta-Hydroxy-17beta-Ethinylestradiol,SYRDZWUTDZQTTL-PQLHGUBISA-N,"InChI=1S/C21H26O3/c1-4-21(24)10-7-18-19(2)8-5-13-11-16(22)17(23)12-14(13)15(19)6-9-20(18,21)3/h1,11-12,15,18,22-24H,5-10H2,2-3H3/t15-,18+,19-,20+,21+/m1/s1",154699976,C#C[C@@]1(CC[C@H]2[C@]3(C)CCc4cc(c(cc4[C@H]3CC[C@]12C)O)O)O,,
"2-(difluoromethoxy)-2,2-difluoroacetyl fluoride",TVUMCYGRGFDDJV-UHFFFAOYSA-N,"InChI=1S/C3HF5O2/c4-1(9)3(7,8)10-2(5)6/h2H",154699977,C(=O)(C(F)(F)OC(F)F)F,,
2-amino-5-[[3-[2-(bromomethyl)phenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid,TVXIENVEPKSGFZ-UHFFFAOYSA-N,"InChI=1S/C17H22BrN3O6S/c18-7-10-3-1-2-4-13(10)28-9-12(16(25)20-8-15(23)24)21-14(22)6-5-11(19)17(26)27/h1-4,11-12H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)",154699978,c1ccc(c(c1)CBr)SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O,,
"(2S,3S,4S,5R)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",TWSIWBHKRJLZCF-AURBXFGWSA-N,"InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16?/m0/s1",154699979,COc1cc(ccc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/C=C/C(=O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[4-(3-methylthiophen-2-yl)phenyl]propanoyloxy]oxane-2-carboxylic acid",TZCRTEBIDCXWQB-UPPKGEOUSA-N,"InChI=1S/C20H22O8S/c1-9-7-8-29-17(9)12-5-3-11(4-6-12)10(2)19(26)28-20-15(23)13(21)14(22)16(27-20)18(24)25/h3-8,10,13-16,20-23H,1-2H3,(H,24,25)/t10?,13-,14-,15+,16-,20?/m0/s1",154699980,Cc1ccsc1c1ccc(cc1)C(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxane-2-carboxylic acid",TZRSIUKJGIWYEN-AKFOCJAPSA-N,"InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1",154699981,CC(C)c1ccc(C)c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-1-oxo-2,3-dihydroinden-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",UBLKQFQMHFDJGO-OWECDQGASA-N,"InChI=1S/C29H35NO9/c1-37-21-14-20-18(13-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36)12-19(23(20)31)11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29?/m0/s1",154699982,COc1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",UBVMYFQRUBCNHS-OCEACIFDSA-N,"InChI=1S/C63H111N11O13/c1-25-26-27-41(15)53(77)52-57(81)67-49(37(8)9)61(85)68(18)32-48(76)69(19)44(28-34(2)3)56(80)66-50(38(10)11)62(86)70(20)45(29-35(4)5)55(79)64-42(16)54(78)65-43(17)58(82)71(21)47(31-40(14)33-75)59(83)72(22)46(30-36(6)7)60(84)73(23)51(39(12)13)63(87)74(52)24/h25-26,34-47,49-52,75H,27-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b26-25+",154699983,C/C=C/CC(C)C(=O)C1C(=NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(C)C(=O)N(C)C(CC(C)CO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O)O)O)O,,
(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid,UCLJEKUGFLLCDU-SECBINFHSA-N,"InChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1",154699984,CC1=C(c2ccc(cc2)[C@@H](C)C(=O)O)SC(=O)C1,,
Flavanone 7-O-glucuronide,UEJIGELLVFMCDJ-ZURLMRQQSA-N,"InChI=1S/C21H20O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-8,14,16-19,21,23-25H,9H2,(H,26,27)/t14?,16-,17-,18+,19-,21+/m0/s1",154699985,c1ccc(cc1)C1CC(=O)c2ccc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
2-ethoxy-4-[2-[[3-hydroxy-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,UEOAQSOFPSCIAE-UHFFFAOYSA-N,"InChI=1S/C27H36N2O5/c1-4-34-24-16-19(12-13-21(24)26(31)32)17-25(30)28-22(18-27(2,3)33)20-10-6-7-11-23(20)29-14-8-5-9-15-29/h6-7,10-13,16,22,33H,4-5,8-9,14-15,17-18H2,1-3H3,(H,28,30)(H,31,32)",154699986,CCOc1cc(ccc1C(=O)O)CC(=NC(CC(C)(C)O)c1ccccc1N1CCCCC1)O,,
2-[1-[1-[2-(2-fluorophenyl)-1-hydroxyethyl]piperidin-4-yl]indol-6-yl]-N-methylacetamide,UESYPAOIMZYXCC-UHFFFAOYSA-N,"InChI=1S/C24H28FN3O2/c1-26-23(29)15-17-6-7-18-8-13-28(22(18)14-17)20-9-11-27(12-10-20)24(30)16-19-4-2-3-5-21(19)25/h2-8,13-14,20,24,30H,9-12,15-16H2,1H3,(H,26,29)",154699987,CN=C(Cc1ccc2ccn(C3CCN(CC3)C(Cc3ccccc3F)O)c2c1)O,,
Brodifacoum O-glucuronide,UGNYAZFBDKONOJ-WMNBIHONSA-N,"InChI=1S/C37H31BrO9/c38-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-33(26-7-3-4-8-28(26)45-36(29)44)46-37-32(41)30(39)31(40)34(47-37)35(42)43/h1-16,23,27,30-32,34,37,39-41H,17-18H2,(H,42,43)/t23?,27?,30-,31-,32+,34-,37?/m0/s1",154699988,c1ccc2c(c1)CC(CC2c1c(c2ccccc2oc1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccc(cc1)c1ccc(cc1)Br,,
"alpha-thujone, 4-O-glucuronide",UILIWLYYTHIBJT-BSVWXJLRSA-N,"InChI=1S/C16H24O9/c1-5(2)16-4-6(16)15(3,23)11(20)12(16)25-14-9(19)7(17)8(18)10(24-14)13(21)22/h5-10,12,14,17-19,23H,4H2,1-3H3,(H,21,22)/t6-,7+,8+,9-,10+,12-,14?,15+,16+/m1/s1",154699989,CC(C)[C@@]12C[C@@H]1[C@@](C)(C(=O)[C@H]2OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
Hydroxy-DA-8164,UJBLEAFWMWIAOV-UHFFFAOYSA-N,"InChI=1S/C25H36N6O5S/c1-4-7-20-22-23(31(3)29-20)25(33)28-24(27-22)19-16-18(9-10-21(19)36-15-6-14-32)37(34,35)26-12-11-17-8-5-13-30(17)2/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)",154699990,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCCCO)S(=O)(=O)NCCC3CCCN3C)n2)n(C)n1,,
"(2S,3S,4S,5R)-6-[[5-[5-chloro-3-(4-methylsulfonylphenyl)pyridin-2-yl]pyridin-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",UJWKCNOGFMSHNK-VDPKEQMDSA-N,"InChI=1S/C24H23ClN2O9S/c1-37(33,34)16-6-3-12(4-7-16)17-8-14(25)10-27-18(17)13-2-5-15(26-9-13)11-35-24-21(30)19(28)20(29)22(36-24)23(31)32/h2-10,19-22,24,28-30H,11H2,1H3,(H,31,32)/t19-,20-,21+,22-,24?/m0/s1",154699991,CS(=O)(=O)c1ccc(cc1)c1cc(cnc1c1ccc(COC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)nc1)Cl,,
"3,4p-Dimethoxy-5,3p-dihydroxyflavone, 7-O-glucuronide",UKBHRTHHHQNBBM-USFRMQJTSA-N,"InChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1",154699992,COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)OC,,
Tamoxifen N-glucuronide,UKFQQYJAYUAYES-VJGYKHGHSA-O,"InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31?/m0/s1",154699993,CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCC[N+](C)(C)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)/c1ccccc1,,
Midazolam N-glucuronide,ULVPQZCKSQYJQR-DRSFHUHJSA-O,"InChI=1S/C24H21ClFN3O6/c1-11-28(23-21(32)19(30)20(31)22(35-23)24(33)34)10-13-9-27-18(14-4-2-3-5-16(14)26)15-8-12(25)6-7-17(15)29(11)13/h2-8,10,19-23,30-32H,9H2,1H3/p+1/t19-,20-,21+,22-,23?/m0/s1",154699994,Cc1[n+](cc2CN=C(c3ccccc3F)c3cc(ccc3n12)Cl)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",UMBVLOHYPOQARY-QAKXDBDYSA-N,"InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1",154699995,COc1ccc(cc1)c1coc2cc(ccc2c1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylpropan-2-ylperoxysulfanyl)propan-2-yl]amino]-5-oxopentanoic acid,UNOPQFXKZSVJFM-KBPBESRZSA-N,"InChI=1S/C19H27N3O8S/c1-19(2,12-6-4-3-5-7-12)29-30-31-11-14(17(26)21-10-16(24)25)22-15(23)9-8-13(20)18(27)28/h3-7,13-14H,8-11,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1",154699996,CC(C)(c1ccccc1)OOSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
PhIP 4'-O-glucuronide,UNVUNODRTHJKHH-PYOGLGTISA-N,"InChI=1S/C19H20N4O7/c1-23-11-6-9(7-21-16(11)22-19(23)20)8-2-4-10(5-3-8)29-18-14(26)12(24)13(25)15(30-18)17(27)28/h2-7,12-15,18,24-26H,1H3,(H,27,28)(H2,20,21,22)/t12-,13-,14+,15-,18+/m0/s1",154699997,Cn1c2cc(cnc2[nH]c1=N)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Emodin 3-hydroxy-glucuronide,UOVNRYPZHIVMBG-ZFORQUDYSA-N,"InChI=1S/C21H18O11/c1-6-2-8-12(10(22)3-6)15(25)13-9(14(8)24)4-7(5-11(13)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1",154699998,Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C2=O,,
quinone,UPDRCHOSPNAMLR-UHFFFAOYSA-N,"InChI=1S/C18H22N2O2/c21-15-8-9-17(22)14(11-15)12-20-16-7-4-10-19-18(16)13-5-2-1-3-6-13/h1-3,5-6,8,11,16,18-21H,4,7,9-10,12H2",154699999,c1ccc(cc1)C1C(CCCN1)NCC1=CC(=CCC1=O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",UQTKNLNNVVKVSC-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-11-8-5-9-12-13(11)14(23)19(18(30-12)10-6-3-2-4-7-10)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154700000,COc1cccc2c1c(=O)c(c(c1ccccc1)o2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"4-(Dimethylamino)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one",URECXYGMECJQLI-UHFFFAOYSA-N,"InChI=1S/C11H13N3O/c1-13(2)10-8-12-14(11(10)15)9-6-4-3-5-7-9/h3-8,12H,1-2H3",154700001,CN(C)c1c[nH]n(c2ccccc2)c1=O,,
Desipramine N-glucuronide,USQMVWGMFYLMOY-UHFFFAOYSA-N,"InChI=1S/C24H30N2O6/c1-25(23-21(29)19(27)20(28)22(32-23)24(30)31)13-6-14-26-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)26/h2-5,7-10,19-23,27-29H,6,11-14H2,1H3,(H,30,31)",154700002,CN(CCCN1c2ccccc2CCc2ccccc12)C1C(C(C(C(C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-2-carboxylic acid",USSVDYQHMLZFBY-SHIOMWLHSA-N,"InChI=1S/C16H24O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,1,4-7H2,2H3,(H,20,21)/t10?,11-,12-,13+,14-,16?/m0/s1",154700003,C=C(C)C1CC=C(CC1)COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"30-ethyl-12-(2-hydroxyethoxymethyl)-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-21-(2-hydroxypropan-2-yl)-1,4,7,10,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",UVCAQZQZHCIPSQ-SHHOIMCASA-N,"InChI=1S/C64H115N11O15/c1-24-26-27-41(13)52(78)51-57(82)66-43(25-2)58(83)69(17)34-49(77)70(18)45(30-36(3)4)56(81)68-53(64(15,16)89)63(88)71(19)46(31-37(5)6)55(80)65-42(14)54(79)67-44(35-90-29-28-76)59(84)72(20)47(32-38(7)8)60(85)73(21)48(33-39(9)10)61(86)74(22)50(40(11)12)62(87)75(51)23/h24,26,36-48,50-53,76,78,89H,25,27-35H2,1-23H3,(H,65,80)(H,66,82)(H,67,79)(H,68,81)/b26-24+",154700004,C/C=C/CC(C)C(C1C(=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(COCCO)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O)O)C(C)(C)O)O)O)O,,
"(2S,3S,4S,5R)-6-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",UVITUJIIRZWOPU-QGIYCXAWSA-N,"InChI=1S/C32H41NO8/c1-19(11-16-24-21(3)10-7-17-32(24,4)5)8-6-9-20(2)18-25(34)33-22-12-14-23(15-13-22)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h6,8-9,11-16,18,26-29,31,35-37H,7,10,17H2,1-5H3,(H,33,34)(H,38,39)/b9-6+,16-11+,19-8+,20-18+/t26-,27-,28+,29-,31?/m0/s1",154700005,C/C(=C\C=C\C(=C\C(=O)Nc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)\C)/C=C/C1=C(C)CCCC1(C)C,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(3-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",UWZXHFFBCSGPTI-DAZJWRSOSA-N,"InChI=1S/C21H18O10/c22-10-3-1-2-9(6-10)14-8-13(23)12-5-4-11(7-15(12)30-14)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1",154700007,c1cc(cc(c1)O)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[4-ethyl-4-(4-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid",UXNQYGATIZUCQK-NSOBYCPISA-N,"InChI=1S/C17H20N2O9/c1-2-17(7-3-5-8(20)6-4-7)15(26)19(16(27)18-17)13-11(23)9(21)10(22)12(28-13)14(24)25/h3-6,9-13,20-23H,2H2,1H3,(H,18,27)(H,24,25)/t9-,10-,11+,12-,13?,17?/m0/s1",154700008,CCC1(c2ccc(cc2)O)C(=O)N(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)C(=N1)O,,
2-Hydroxy-almotriptan,UYQQYVHESFAATL-UHFFFAOYSA-N,"InChI=1S/C17H25N3O3S/c1-19(2)9-7-14-11-18-16-6-5-13(10-15(14)16)12-24(22,23)20-8-3-4-17(20)21/h5-6,10-11,17-18,21H,3-4,7-9,12H2,1-2H3",154700009,CN(C)CCc1c[nH]c2ccc(cc12)CS(=O)(=O)N1CCCC1O,,
"(2S,3S,4S,5R)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",VCVXAAYLLIDUGA-ZAOAHOKWSA-N,"InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14?/m0/s1",154700010,CCc1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(8S,10R,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-6-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one",VDRMYIRMMZPUDN-MHQDJAMUSA-N,"InChI=1S/C38H52N6O3/c1-25-20-29-27-22-31(46)30-21-26(45)8-10-37(30,2)28(27)9-11-38(29,3)35(25)32(47)24-41-16-18-43(19-17-41)34-23-33(42-12-4-5-13-42)39-36(40-34)44-14-6-7-15-44/h8-10,21,23,25,27,29,31,35,46H,4-7,11-20,22,24H2,1-3H3/t25-,27-,29+,31?,35-,37-,38+/m1/s1",154700011,C[C@@H]1C[C@H]2[C@@H]3CC(C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)O,,
N-[2-(4-hydroxyphenyl)pyrazol-3-yl]-4-methylbenzenesulfonamide,VESXFLZNMRMCLI-UHFFFAOYSA-N,"InChI=1S/C16H15N3O3S/c1-12-2-8-15(9-3-12)23(21,22)18-16-10-11-17-19(16)13-4-6-14(20)7-5-13/h2-11,18,20H,1H3",154700012,Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccc(cc1)O,,
"(2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-6-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide",VEVTYHWFAKZKCL-VICGCSEUSA-N,"InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-26-18-27(45)15-13-25(26)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30+,31+,32+,33-/m1/s1",154700013,CC(C)(C)N=C([C@@H]1C[C@@H]2CC(CC[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O)O,,
"5-O-(1-hydroxy-2-methylpropyl) 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",VFKWLFKJWCAALB-UHFFFAOYSA-N,"InChI=1S/C20H24N2O7/c1-10(2)18(23)29-20(25)16-12(4)21-11(3)15(19(24)28-5)17(16)13-8-6-7-9-14(13)22(26)27/h6-10,17-18,21,23H,1-5H3",154700014,CC(C)C(O)OC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C,,
"(2S,3S,4S,5R)-6-[acetyl-(3-methyl-5-phenylpyridin-2-yl)amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",VGBLERPZXYBDLR-YEBSBHECSA-N,"InChI=1S/C20H22N2O8/c1-10-8-13(12-6-4-3-5-7-12)9-21-18(10)22(11(2)23)30-20-16(26)14(24)15(25)17(29-20)19(27)28/h3-9,14-17,20,24-26H,1-2H3,(H,27,28)/t14-,15-,16+,17-,20?/m0/s1",154700016,Cc1cc(cnc1N(C(=O)C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
5-[2-[2-(2-ethoxy-5-hydroxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide,VGTTUYQIYLNEKU-UHFFFAOYSA-N,"InChI=1S/C20H28N2O6S/c1-4-27-17-8-6-16(23)13-19(17)28-10-9-22-14(2)11-15-5-7-18(26-3)20(12-15)29(21,24)25/h5-8,12-14,22-23H,4,9-11H2,1-3H3,(H2,21,24,25)",154700017,CCOc1ccc(cc1OCCNC(C)Cc1ccc(c(c1)S(=O)(=O)N)OC)O,,
"17-ethynyl-7,17-dihydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one",VHZCGNWEJWYMGP-UHFFFAOYSA-N,"InChI=1S/C21H24O3/c1-4-21(24)8-7-16-19-17(23)10-13-9-14(22)5-6-15(13)18(19)12(2)11-20(16,21)3/h1,7-9,15-19,23-24H,2,5-6,10-11H2,3H3",154700018,C#CC1(C=CC2C3C(CC4=CC(=O)CCC4C3C(=C)CC12C)O)O,,
"(2S,3S,4S,5R)-6-[[(3S,4aS,10aR)-3-(diethylsulfamoylamino)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",VJFXVUZYQUBQJM-UWCLXBPASA-N,"InChI=1S/C26H41N3O9S/c1-4-10-28-14-17(27-39(35,36)29(5-2)6-3)11-16-12-18-15(13-19(16)28)8-7-9-20(18)37-26-23(32)21(30)22(31)24(38-26)25(33)34/h7-9,16-17,19,21-24,26-27,30-32H,4-6,10-14H2,1-3H3,(H,33,34)/t16-,17+,19-,21+,22+,23-,24+,26?/m1/s1",154700019,CCCN1C[C@H](C[C@@H]2Cc3c(cccc3OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)C[C@@H]12)NS(=O)(=O)N(CC)CC,,
etoposide,VJJPUSNTGOMMGY-PRPOLQJISA-N,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20+,21-,22+,24+,25-,26+,27+,29-/m1/s1",154700020,C[C@@H]1OC[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)O[C@H]2c3cc4c(cc3[C@@H](c3cc(c(c(c3)OC)O)OC)[C@@H]3[C@@H]2COC3=O)OCO4)O)O)O1,,
"3p-Benzyloxy-5-hydroxy-3,4p-dimethoxyflavone, 7-O-glucuronide",VKLOPIOKVYIWJA-IRODMLLSSA-N,"InChI=1S/C30H28O13/c1-38-18-9-8-15(10-19(18)40-13-14-6-4-3-5-7-14)26-27(39-2)22(32)21-17(31)11-16(12-20(21)42-26)41-30-25(35)23(33)24(34)28(43-30)29(36)37/h3-12,23-25,28,30-31,33-35H,13H2,1-2H3,(H,36,37)/t23-,24-,25+,28-,30+/m0/s1",154700021,COc1ccc(cc1OCc1ccccc1)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",VLYLVFHVHHGXHX-QAKXDBDYSA-N,"InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22?/m0/s1",154700022,COc1cc(ccc1O)c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
2-[(2-chloro-4-hydroxyphenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one,VMJWYCJTSQOPBI-UHFFFAOYSA-N,"InChI=1S/C12H11ClO5/c1-17-9-5-10(15)18-12(9)11(16)7-3-2-6(14)4-8(7)13/h2-5,11-12,14,16H,1H3",154700023,COC1=CC(=O)OC1C(c1ccc(cc1Cl)O)O,,
EHAMC,VMNKFSGMVYPKAC-UHFFFAOYSA-N,"InChI=1S/C12H13NO3/c1-2-13-7-8-5-12(15)16-11-6-9(14)3-4-10(8)11/h3-6,13-14H,2,7H2,1H3",154700024,CCNCc1cc(=O)oc2cc(ccc12)O,,
"2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid",VMRXAZSKKNZVAC-UHFFFAOYSA-N,"InChI=1S/C14H11Cl2NO6S/c15-10-6-9(23-24(20,21)22)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(18)19/h1-4,6-7,17H,5H2,(H,18,19)(H,20,21,22)",154700025,c1ccc(c(c1)CC(=O)O)Nc1c(cc(cc1Cl)OS(=O)(=O)O)Cl,,
2-Hydroxynordoxepin,VOSZEQAEJIINHX-GIDUJCDVSA-N,"InChI=1S/C18H19NO2/c1-19-10-4-6-15-16-5-2-3-7-18(16)21-12-13-8-9-14(20)11-17(13)15/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b15-6+",154700027,CNCC/C=C/1\c2ccccc2OCc2ccc(cc12)O,,
"(2S,3S,4S,5R)-6-[acetyl(9H-fluoren-2-yl)amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",VPBPTHOOANATTD-DAZJWRSOSA-N,"InChI=1S/C21H21NO8/c1-10(23)22(30-21-18(26)16(24)17(25)19(29-21)20(27)28)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,16-19,21,24-26H,8H2,1H3,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1",154700028,CC(=O)N(c1ccc2c(Cc3ccccc23)c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",VPQMCNFLPZDUNL-MBIBTLSJSA-N,"InChI=1S/C21H18O12/c22-8-2-3-9-12(6-8)31-17(7-1-4-10(23)11(24)5-7)18(13(9)25)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1",154700029,c1cc(c(cc1c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O,,
"(9Z,11S,12Z)-11-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylperoxyoctadeca-9,12-dienoic acid",VQJMATDSMKWHGW-CBSAECKWSA-N,"InChI=1S/C28H47N3O10S/c1-2-3-4-8-11-14-21(15-12-9-6-5-7-10-13-16-25(33)34)40-41-42-20-23(27(37)30-19-26(35)36)31-24(32)18-17-22(29)28(38)39/h11-12,14-15,21-23H,2-10,13,16-20,29H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)(H,38,39)/b14-11-,15-12-/t21-,22-,23-/m0/s1",154700030,CCCCC/C=C\[C@@H](/C=C\CCCCCCCC(=O)O)OOSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"(9Z,11R,12Z)-11-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylperoxyoctadeca-9,12-dienoic acid",VQJMATDSMKWHGW-JCQSMXKYSA-N,"InChI=1S/C28H47N3O10S/c1-2-3-4-8-11-14-21(15-12-9-6-5-7-10-13-16-25(33)34)40-41-42-20-23(27(37)30-19-26(35)36)31-24(32)18-17-22(29)28(38)39/h11-12,14-15,21-23H,2-10,13,16-20,29H2,1H3,(H,30,37)(H,31,32)(H,33,34)(H,35,36)(H,38,39)/b14-11-,15-12-/t21-,22+,23+/m1/s1",154700031,CCCCC/C=C\[C@H](/C=C\CCCCCCCC(=O)O)OOSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"3-[(4-hydroxyfuran-2-yl)methyl]-1,7,8-trimethylpurine-2,6-dione",VQJXXSJFJDVJED-UHFFFAOYSA-N,"InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)5-9-4-8(18)6-21-9/h4,6,18H,5H2,1-3H3",154700032,Cc1nc2c(c(=O)n(C)c(=O)n2Cc2cc(co2)O)n1C,,
"N-tert-butyl-1-[2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-[(4-hydroxyphenyl)methyl]-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide",VSRLPVFLWVQTHB-UHFFFAOYSA-N,"InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)31-23-40(21-25-7-6-14-37-20-25)15-16-41(31)22-29(43)18-27(17-24-10-12-28(42)13-11-24)34(45)38-33-30-9-5-4-8-26(30)19-32(33)44/h4-14,20,27,29,31-33,42-44H,15-19,21-23H2,1-3H3,(H,38,45)(H,39,46)",154700033,CC(C)(C)N=C(C1CN(CCN1CC(CC(Cc1ccc(cc1)O)C(=NC1c2ccccc2CC1O)O)O)Cc1cccnc1)O,,
Normorphine,VTJHNWBFCNJIRW-UHFFFAOYSA-N,"InChI=1S/C16H17NO3/c18-11-3-1-8-5-9-6-17-7-16-10(9)2-4-12(19)15(16)20-14(11)13(8)16/h1-4,9-10,12,15,17-19H,5-7H2",154700034,c1cc(c2c3c1CC1CNCC43C1C=CC(C4O2)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2,2,4-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid",VVWUPIMWCSAYJM-IVSAUMCASA-N,"InChI=1S/C16H24O8/c1-14(2)13(22)15(3)4-5-16(14,6-15)24-12-9(19)7(17)8(18)10(23-12)11(20)21/h7-10,12,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8-,9+,10-,12?,15?,16?/m0/s1",154700035,CC1(C)C(=O)C2(C)CCC1(C2)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
Ketobemidone sulfate,VXBQULGKHFXBBF-UHFFFAOYSA-N,"InChI=1S/C15H21NO5S/c1-3-14(17)15(7-9-16(2)10-8-15)12-5-4-6-13(11-12)21-22(18,19)20/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20)",154700036,CCC(=O)C1(CCN(C)CC1)c1cccc(c1)OS(=O)(=O)O,,
Afloqualone N-glucuronide,VYGBGLNICWUQHO-UHFFFAOYSA-N,"InChI=1S/C22H22FN3O7/c1-10-4-2-3-5-14(10)26-15(9-23)25-13-7-6-11(8-12(13)21(26)30)24-20-18(29)16(27)17(28)19(33-20)22(31)32/h2-8,16-20,24,27-29H,9H2,1H3,(H,31,32)",154700037,Cc1ccccc1n1c(CF)nc2ccc(cc2c1=O)NC1C(C(C(C(C(=O)O)O1)O)O)O,,
"dibenzo[a,l]pyrene-11-ol, 12-O-glucuronide",VYNUATGPWOYQRU-NEOPOEGOSA-N,"InChI=1S/C30H22O8/c31-24-19-12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(22(14)21(13)16)18(19)10-11-20(24)37-30-27(34)25(32)26(33)28(38-30)29(35)36/h1-12,25-28,30-34H,(H,35,36)/t25-,26-,27+,28-,30+/m0/s1",154700038,c1ccc2c(c1)c1cccc3ccc4cc5c(ccc(c5O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)c2c4c13,,
S-(alachlor)glutathione,WAAUWKSMOLRUDH-UHFFFAOYSA-N,"InChI=1S/C24H36N4O8S/c1-4-15-7-6-8-16(5-2)22(15)28(14-36-3)20(30)13-37-12-18(23(33)26-11-21(31)32)27-19(29)10-9-17(25)24(34)35/h6-8,17-18H,4-5,9-14,25H2,1-3H3,(H,26,33)(H,27,29)(H,31,32)(H,34,35)",154700039,CCc1cccc(CC)c1N(COC)C(=O)CSCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O,,
"(2S,3S,4S,5R)-6-(4-butan-2-ylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid",WBBFDIVHFXZWBL-NECYTEFCSA-N,"InChI=1S/C16H22O7/c1-3-8(2)9-4-6-10(7-5-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-8,11-14,16-19H,3H2,1-2H3,(H,20,21)/t8?,11-,12-,13+,14-,16?/m0/s1",154700040,CCC(C)c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-ethynylphenyl] hydrogen sulfate",WBMXSWDFNCZNQR-UHFFFAOYSA-N,"InChI=1S/C22H23N3O8S/c1-4-15-11-16(5-6-19(15)33-34(26,27)28)25-22-17-12-20(31-9-7-29-2)21(32-10-8-30-3)13-18(17)23-14-24-22/h1,5-6,11-14H,7-10H2,2-3H3,(H,23,24,25)(H,26,27,28)",154700041,C#Cc1cc(ccc1OS(=O)(=O)O)Nc1c2cc(c(cc2ncn1)OCCOC)OCCOC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylic acid",WBWCSRRUQKSEDJ-YYPWBVRDSA-N,"InChI=1S/C34H39NO8/c36-29-30(37)32(33(39)40)43-34(31(29)38)42-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)41-19-18-35-16-4-5-17-35/h1-3,6-9,11-13,15,20,26,28-32,34,36-38H,4-5,10,14,16-19H2,(H,39,40)/t26-,28+,29+,30+,31-,32+,34?/m1/s1",154700042,c1ccc(cc1)[C@H]1CCc2cc(ccc2[C@H]1c1ccc(cc1)OCCN1CCCC1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
3-methoxyflavanone 4p-O-glucuronide,WDDSPDYCSXOPOD-DRAIGCMDSA-N,"InChI=1S/C22H22O10/c1-29-19-14(23)12-4-2-3-5-13(12)31-18(19)10-6-8-11(9-7-10)30-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,18?,19?,20-,22+/m0/s1",154700043,COC1C(=O)c2ccccc2OC1c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
digitoxin,WDJUZGPOPHTGOT-UWWSFERISA-N,"InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-,37-,38-,39+,40-,41+/m1/s1",154700044,C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O,,
13-Desmethyl_fk_506,WDXIEWFELKAMEX-XMKWMFEPSA-N,"InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-34(47)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)53-7/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+",154700045,C=CCC1/C=C(\C)/CC(C)CC(C(C2CC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(=C/C3CCC(C(C3)OC)O)/C)C(C)C(CC1=O)O)(O)O2)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-methyl-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",WFAROJVCARSBGP-ICNUUSJMSA-N,"InChI=1S/C22H20O9/c1-10-15(23)13-8-7-12(9-14(13)30-19(10)11-5-3-2-4-6-11)29-22-18(26)16(24)17(25)20(31-22)21(27)28/h2-9,16-18,20,22,24-26H,1H3,(H,27,28)/t16-,17-,18+,20-,22?/m0/s1",154700046,Cc1c(=O)c2ccc(cc2oc1c1ccccc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[(3,8-dimethylimidazo[4,5-f]quinoxalin-2-yl)amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",WGRHCMQDFHKVDC-AKFOCJAPSA-N,"InChI=1S/C17H19N5O7/c1-6-5-18-7-3-4-8-10(9(7)19-6)20-17(22(8)2)21-29-16-13(25)11(23)12(24)14(28-16)15(26)27/h3-5,11-14,16,23-25H,1-2H3,(H,20,21)(H,26,27)/t11-,12-,13+,14-,16?/m0/s1",154700047,Cc1cnc2ccc3c(c2n1)nc(NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)n3C,,
"(2S,3S,4S,5R)-6-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",WHKFJCYVPLCOGR-TXZJZKILSA-N,"InChI=1S/C29H30ClNO8/c1-29(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(30)11-9-16)18(31(19)14-29)12-20(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h3-11,23-26,28,33-35H,12-14H2,1-2H3,(H,36,37)/t23-,24-,25+,26-,28?/m0/s1",154700048,CC1(C)Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)OC3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)n2C1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(1R,4R,5R)-4-methyl-3-oxo-1-bicyclo[3.1.0]hexanyl]propan-2-yloxy]oxane-2-carboxylic acid",WHRPFNIQYJHGRX-PWKOIPFUSA-N,"InChI=1S/C16H24O8/c1-6-7-4-16(7,5-8(6)17)15(2,3)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t6-,7-,9+,10+,11-,12+,14?,16-/m1/s1",154700049,C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(1R,4S,5R)-4-methyl-3-oxo-1-bicyclo[3.1.0]hexanyl]propan-2-yloxy]oxane-2-carboxylic acid",WHRPFNIQYJHGRX-RZLXBWJHSA-N,"InChI=1S/C16H24O8/c1-6-7-4-16(7,5-8(6)17)15(2,3)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t6-,7+,9-,10-,11+,12-,14?,16+/m0/s1",154700050,C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[5-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid",WITSQVDDNFJZMV-FJMDGSOVSA-N,"InChI=1S/C19H24N2O6/c1-9-5-4-6-12(10(9)2)11(3)13-7-20-8-21(13)18-16(24)14(22)15(23)17(27-18)19(25)26/h4-8,11,14-18,22-24H,1-3H3,(H,25,26)/t11-,14-,15-,16+,17-,18?/m0/s1",154700051,Cc1cccc(c1C)[C@H](C)c1cncn1C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
cyclic N-Acetylserotonin,WJJVDJLKISXDQN-UHFFFAOYSA-N,"InChI=1S/C12H12N2O2/c1-7(15)14-5-4-9-10-6-8(16)2-3-11(10)13-12(9)14/h2-3,6,13,16H,4-5H2,1H3",154700052,CC(=O)N1CCc2c3cc(ccc3[nH]c12)O,,
8-Hydroxy-mirtazapine,WKBHWUSDTGYZBT-UHFFFAOYSA-N,"InChI=1S/C17H19N3O/c1-19-8-9-20-15(11-19)14-5-3-2-4-12(14)10-13-6-7-16(21)18-17(13)20/h2-7,15H,8-11H2,1H3,(H,18,21)",154700053,CN1CCN2C(C1)c1ccccc1Cc1ccc(nc21)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-2-(6-hydroxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid",WKYUVCYFVJKWHF-JSKICXPDSA-N,"InChI=1S/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8-,13-,14-,15+,16-,19?/m0/s1",154700054,C[C@@H](c1ccc2cc(ccc2c1)O)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
BHAMC,WLMCNDYSKYNNLU-UHFFFAOYSA-N,"InChI=1S/C14H17NO3/c1-2-3-6-15-9-10-7-14(17)18-13-8-11(16)4-5-12(10)13/h4-5,7-8,15-16H,2-3,6,9H2,1H3",154700055,CCCCNCc1cc(=O)oc2cc(ccc12)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[1-methyl-4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium-1-yl]oxane-2-carboxylic acid",WLTPAELNPGRIGG-ZHTAWDLNSA-O,"InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1/b18-13-/t19-,20-,21+,22-,24?,26?/m0/s1",154700056,C[N+]1(CC/C(=C/2\c3ccccc3CC(=O)c3c2ccs3)/CC1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(-)-Epigallocatechin gallate, 3p-hydroxy-glucuronide",WNLLMSQFYPFJGS-ZCRVWPRHSA-N,"InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(43-27(41)9-2-13(31)19(34)14(32)3-9)24(42-16(11)6-10)8-1-15(33)20(35)17(4-8)44-28-23(38)21(36)22(37)25(45-28)26(39)40/h1-6,18,21-25,28-38H,7H2,(H,39,40)/t18-,21+,22+,23-,24-,25+,28-/m1/s1",154700057,c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O,,
aminopyrine,WOEUPEKLVDSCQN-UHFFFAOYSA-N,"InChI=1S/C12H15N3O/c1-13(2)11-9-14(3)15(12(11)16)10-7-5-4-6-8-10/h4-9H,1-3H3",154700058,CN(C)c1cn(C)n(c2ccccc2)c1=O,,
Chlorpromazine N-glucuronide,WOWWOPLXFLBDAN-UHFFFAOYSA-O,"InChI=1S/C23H27ClN2O6S/c1-26(2,22-20(29)18(27)19(28)21(32-22)23(30)31)11-5-10-25-14-6-3-4-7-16(14)33-17-9-8-13(24)12-15(17)25/h3-4,6-9,12,18-22,27-29H,5,10-11H2,1-2H3/p+1",154700059,C[N+](C)(CCCN1c2ccccc2Sc2ccc(cc12)Cl)C1C(C(C(C(C(=O)O)O1)O)O)O,,
16beta-Hydroxy-estrone,WPOCIZJTELRQMF-CCIOVHFFSA-N,"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,16+,18+/m1/s1",154700060,C[C@]12CC[C@@H]3c4ccc(cc4CCC3[C@@H]1C[C@@H](C2=O)O)O,,
16alpha-Hydroxy-estrone,WPOCIZJTELRQMF-DIYRONQZSA-N,"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14?,15+,16-,18+/m1/s1",154700061,C[C@]12CC[C@@H]3c4ccc(cc4CCC3[C@@H]1C[C@H](C2=O)O)O,,
"[(11E,13E)-10-acetyloxy-6-[5-(4-acetyloxy-5-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate",WRCOPPWOVNIXRA-FNIFWQFPSA-N,"InChI=1S/C45H71NO18/c1-13-34(50)60-33-23-36(52)56-26(4)18-16-15-17-19-32(59-29(7)48)25(3)22-31(20-21-47)41(42(33)55-12)62-43-39(53)38(46(10)11)40(27(5)57-43)61-37-24-44(9,63-30(8)49)45(54,28(6)58-37)64-35(51)14-2/h15-17,19,21,25-28,31-33,37-43,53-54H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+",154700062,CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C/C(C(C)CC(CC=O)C(C1OC)OC1C(C(C(C(C)O1)OC1CC(C)(C(C(C)O1)(O)OC(=O)CC)OC(=O)C)N(C)C)O)OC(=O)C,,
O-Desmethyl-2p-hydroxy-Indomethacin phenethylamide,WTKXBAMDBPYRKN-UHFFFAOYSA-N,"InChI=1S/C26H23ClN2O4/c1-16-21(14-25(32)28-15-24(31)17-5-3-2-4-6-17)22-13-20(30)11-12-23(22)29(16)26(33)18-7-9-19(27)10-8-18/h2-13,24,30-31H,14-15H2,1H3,(H,28,32)",154700063,Cc1c(CC(=NCC(c2ccccc2)O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-4-oxo-3-phenylchromen-8-yl)oxyoxane-2-carboxylic acid",WTVMJVBGHPSYMJ-ICNUUSJMSA-N,"InChI=1S/C22H20O10/c1-29-11-7-12-15(23)13(10-5-3-2-4-6-10)9-30-19(12)14(8-11)31-22-18(26)16(24)17(25)20(32-22)21(27)28/h2-9,16-18,20,22,24-26H,1H3,(H,27,28)/t16-,17-,18+,20-,22?/m0/s1",154700064,COc1cc2c(=O)c(coc2c(c1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
"(2S,3S,4S,5R)-6-[(2,4-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",WUUFOFXDXHAZSG-ZNYBNKCLSA-N,"InChI=1S/C16H24O8/c1-15-4-3-7(5-15)16(2,14(15)22)6-23-13-10(19)8(17)9(18)11(24-13)12(20)21/h7-11,13,17-19H,3-6H2,1-2H3,(H,20,21)/t7?,8-,9-,10+,11-,13?,15?,16?/m0/s1",154700065,CC12CCC(C1)C(C)(COC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C2=O,,
6beta-hydroxy-androstenedione,WVAMBAWFDOYFOD-HAMDJXSXSA-N,"InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14-,16?,18-,19+/m1/s1",154700066,C[C@@]12CCC(=O)C=C2C(C[C@@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12)O,,
Warfarin 6-O-glucuronide,WVBVHLXQTOAFHW-AXCBLOFJSA-N,"InChI=1S/C25H24O11/c1-11(26)9-14(12-5-3-2-4-6-12)17-18(27)15-10-13(7-8-16(15)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32/h2-8,10,14,19-22,25,27-30H,9H2,1H3,(H,31,32)/t14-,19-,20-,21+,22-,25+/m0/s1",154700067,CC(=O)C[C@@H](c1ccccc1)c1c(c2cc(ccc2oc1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"5,6-DHD",WYGZMFFEZZAYTB-UHFFFAOYSA-N,"InChI=1S/C21H13NO2/c23-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)22-19(17)21(20)24/h1-11,23-24H",154700068,c1ccc2c(c1)ccc1c2cc2c3ccccc3c(c(c2n1)O)O,,
Alpha-OH NDPA,WYYFOPVMKKUFNN-UHFFFAOYSA-N,"InChI=1S/C6H14N2O2/c1-3-5-8(7-10)6(9)4-2/h6,9H,3-5H2,1-2H3",154700069,CCCN(C(CC)O)N=O,,
PNU-159682,WZFKYQVEFUDASY-BXGVMUGRSA-N,"InChI=1S/C32H35NO13/c1-13-31-16(33-10-22(42-3)43-12-20(33)46-31)7-21(44-13)45-18-9-32(40,19(35)11-34)8-15-24(18)30(39)26-25(28(15)37)27(36)14-5-4-6-17(41-2)23(14)29(26)38/h4-6,13,16,18,20-22,31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20?,21-,22?,31+,32-/m0/s1",154700070,C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc3c1c(c1c(C(=O)c4cccc(c4C1=O)OC)c3O)O)(C(=O)CO)O)N1CC(OC)OCC1O2,,
"30-ethyl-12-(2-hydroxyethoxymethyl)-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,15,19,25,28-heptamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",WZXLDFUTSRQGBK-WJTDDFOZSA-N,"InChI=1S/C63H113N11O14/c1-23-25-26-41(15)53(77)52-58(82)65-43(24-2)59(83)69(17)33-49(76)70(18)46(30-36(5)6)57(81)68-50(39(11)12)62(86)72(20)47(31-37(7)8)55(79)64-42(16)54(78)67-45(34-88-28-27-75)61(85)71(19)48(32-38(9)10)56(80)66-44(29-35(3)4)60(84)73(21)51(40(13)14)63(87)74(52)22/h23,25,35-48,50-53,75,77H,24,26-34H2,1-22H3,(H,64,79)(H,65,82)(H,66,80)(H,67,78)(H,68,81)/b25-23+",154700071,C/C=C/CC(C)C(C1C(=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C)C(=NC(COCCO)C(=O)N(C)C(CC(C)C)C(=NC(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O)O)O)O)O)O,,
"1-{3-[4-(3-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one",XAUKQBXYNIMIMU-VWLOTQADSA-N,"InChI=1S/C25H32ClN5O4/c1-2-23-27-31(24(33)30(23)17-18-35-20-7-4-3-5-8-20)12-6-11-28-13-15-29(16-14-28)25(34)10-9-22(32)21(26)19-25/h3-5,7-10,19,34H,2,6,11-18H2,1H3/t25-/m0/s1",154700072,CCc1nn(CCCN2CCN(CC2)[C@@]2(C=CC(=O)C(=C2)Cl)O)c(=O)n1CCOc1ccccc1,,
N-oxide k-11777,XBXZEIPEIBJHKU-LYBHJNIJSA-N,"InChI=1S/C32H38N4O5S/c1-36(39)22-20-35(21-23-36)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-42(40,41)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+",154700073,CN1(=O)CCN(CC1)C(=NC(Cc1ccccc1)C(=NC(CCc1ccccc1)/C=C/S(=O)(=O)c1ccccc1)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",XCANWUALMZNLCE-MBIBTLSJSA-N,"InChI=1S/C21H18O10/c22-11-7-3-1-5-9(11)17-18(13(23)10-6-2-4-8-12(10)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1",154700074,c1ccc(c(c1)c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
N-DEMETHYL Pyrazoloacridine,XCSGUYWITQFGEK-UHFFFAOYSA-N,"InChI=1S/C18H19N5O3/c1-19-8-3-9-22-14-6-7-15(23(24)25)18-16(14)17(21-22)12-10-11(26-2)4-5-13(12)20-18/h4-7,10,19-20H,3,8-9H2,1-2H3",154700075,CNCCCn1c2ccc(c3c2c(c2cc(ccc2[nH]3)OC)n1)N(=O)=O,,
4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-1-hydroxy-N-(1-phenylethyl)pyridin-1-ium-2-amine,XCXUHCXNRURMFV-UHFFFAOYSA-O,"InChI=1S/C23H21FN4O2S/c1-15(16-6-4-3-5-7-16)25-20-14-18(12-13-28(20)29)22-21(26-23(27-22)31(2)30)17-8-10-19(24)11-9-17/h3-15,29H,1-2H3,(H,25,26,27)/p+1",154700076,CC(c1ccccc1)Nc1cc(cc[n+]1O)c1c(c2ccc(cc2)F)nc([nH]1)S(=O)C,,
2-[[4-(cyclopropylmethoxy)pyridin-2-yl]methylsulfinyl]-6-fluoro-1H-benzimidazol-5-ol,XDFQGBNGMWAJQY-UHFFFAOYSA-N,"InChI=1S/C17H16FN3O3S/c18-13-6-14-15(7-16(13)22)21-17(20-14)25(23)9-11-5-12(3-4-19-11)24-8-10-1-2-10/h3-7,10,22H,1-2,8-9H2,(H,20,21)",154700077,C1CC1COc1ccnc(c1)CS(=O)c1[nH]c2cc(c(cc2n1)O)F,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-2-carboxylic acid",XDPLKWRSVXUQBN-SHXVRUDWSA-N,"InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12?,16-,17-,18+,19-,21?/m0/s1",154700078,c1cc(ccc1C1Cc2ccc(cc2OC1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"1-(4-methoxy-2-methylphenyl)-6-(trifluoromethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-4-amine",XDTHJXLHKIVHAW-UHFFFAOYSA-N,"InChI=1S/C20H18F3N3O2/c1-11-10-12(27-2)6-7-15(11)26-9-8-14-18(26)13-4-3-5-16(28-20(21,22)23)17(13)25-19(14)24/h3-7,10H,8-9H2,1-2H3,(H2,24,25)",154700079,Cc1cc(ccc1N1CCc2c1c1cccc(c1[nH]c2=N)OC(F)(F)F)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]oxane-2-carboxylic acid",XDVUICJRQISSRL-PBTKJLNWSA-N,"InChI=1S/C22H27NO9/c1-23-7-6-22-5-4-11(24)8-13(22)31-18-12(3-2-10(9-23)14(18)22)30-21-17(27)15(25)16(26)19(32-21)20(28)29/h2-5,11,13,15-17,19,21,24-27H,6-9H2,1H3,(H,28,29)/t11-,13-,15-,16-,17+,19-,21?,22-/m0/s1",154700080,CN1CC[C@@]23C=C[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenyldiazenylphenoxy)oxane-2-carboxylic acid",XDYRXDLTQRIZHD-WUYLDYEISA-N,"InChI=1S/C18H18N2O7/c21-13-14(22)16(17(24)25)27-18(15(13)23)26-12-8-6-11(7-9-12)20-19-10-4-2-1-3-5-10/h1-9,13-16,18,21-23H,(H,24,25)/b20-19+/t13-,14-,15+,16-,18?/m0/s1",154700081,c1ccc(cc1)/N=N/c1ccc(cc1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-(furan-2-ylmethyl)-8-(hydroxymethyl)-1,7-dimethylpurine-2,6-dione",XEQINVKPXLRNDE-UHFFFAOYSA-N,"InChI=1S/C13H14N4O4/c1-15-9(7-18)14-11-10(15)12(19)16(2)13(20)17(11)6-8-4-3-5-21-8/h3-5,18H,6-7H2,1-2H3",154700082,Cn1c(CO)nc2c1c(=O)n(C)c(=O)n2Cc1ccco1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]oxane-2-carboxylic acid",XGXIXPBJUUVSMI-VAZBFKODSA-O,"InChI=1S/C25H23NO10/c1-32-16-3-2-11-6-15-13-8-18-17(33-10-34-18)7-12(13)4-5-26(15)9-14(11)22(16)35-25-21(29)19(27)20(28)23(36-25)24(30)31/h2-3,6-9,19-21,23,25,27-29H,4-5,10H2,1H3/p+1/t19-,20-,21+,23-,25?/m0/s1",154700083,COc1ccc2cc3c4cc5c(cc4CC[n+]3cc2c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OCO5,,
"(1S)-1-(formylcarbamoyl)-2-(4-{[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)ethane-1-sulfinic acid",XIINUBVMVMENJH-RDPSFJRHSA-N,"InChI=1S/C24H29NO7S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,32-22)12-31-18-7-5-17(6-8-18)11-20(33(29)30)23(28)25-13-26/h5-8,13,20,27H,9-12H2,1-4H3,(H,29,30)(H,25,26,28)/t20-,24-/m0/s1",154700084,Cc1c(C)c2c(CC[C@@](C)(COc3ccc(cc3)C[C@@H](C(=O)N=CO)S(=O)O)O2)c(C)c1O,,
b-hydroxy-homoPhe K11777,XIKFDWPFDXTACE-OQKWZONESA-N,"InChI=1S/C32H38N4O5S/c1-35-18-20-36(21-19-35)32(39)34-29(23-25-11-5-2-6-12-25)31(38)33-28(30(37)24-26-13-7-3-8-14-26)17-22-42(40,41)27-15-9-4-10-16-27/h2-17,22,28-30,37H,18-21,23-24H2,1H3,(H,33,38)(H,34,39)/b22-17+",154700085,CN1CCN(CC1)C(=NC(Cc1ccccc1)C(=NC(/C=C/S(=O)(=O)c1ccccc1)C(Cc1ccccc1)O)O)O,,
"(2S,3S,4S,5R)-6-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",XIXVMGWVZKBHGH-JNKBPBDDSA-N,"InChI=1S/C27H29N3O10/c1-3-15-5-4-6-16(11-15)30-25-17-12-19(37-8-7-36-2)20(13-18(17)28-14-29-25)38-9-10-39-27-23(33)21(31)22(32)24(40-27)26(34)35/h1,4-6,11-14,21-24,27,31-33H,7-10H2,2H3,(H,34,35)(H,28,29,30)/t21-,22-,23+,24-,27?/m0/s1",154700086,C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OCCOC,,
N-[2-[4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide,XJERELUGQMAAEH-UHFFFAOYSA-N,"InChI=1S/C22H28N6O4S/c1-14(2)23-18-6-7-20(29)25-21(18)27-8-10-28(11-9-27)22(30)19-13-15-12-16(26-33(3,31)32)4-5-17(15)24-19/h4-7,12-14,23-24,26H,8-11H2,1-3H3,(H,25,29)",154700087,CC(C)Nc1ccc(nc1N1CCN(CC1)C(=O)c1cc2cc(ccc2[nH]1)NS(=O)(=O)C)O,,
M28,XJKSCTMDKCDXOC-UHFFFAOYSA-N,"InChI=1S/C19H15F3N2O5S/c20-19(21,22)12-4-1-10(2-5-12)9-23-15(26)13-6-3-11(7-14(13)25)8-18(29)16(27)24-17(28)30-18/h1-7,25,29H,8-9H2,(H,23,26)(H,24,27,28)",154700088,c1cc(ccc1CN=C(c1ccc(cc1O)CC1(C(=NC(=O)S1)O)O)O)C(F)(F)F,,
"5-bromo-N-[2,11-dihydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",XNJNYHSBPHWTQL-UHFFFAOYSA-N,"InChI=1S/C32H40BrN5O6/c1-15(2)9-24-29(41)37-14-18(39)11-25(37)32(43)38(24)30(42)31(44-32,16(3)4)35-28(40)17-10-20-19-7-6-8-22-26(19)21(27(33)34-22)12-23(20)36(5)13-17/h6-8,10,15-18,23-25,34,39,43H,9,11-14H2,1-5H3,(H,35,40)",154700089,CC(C)CC1C(=O)N2CC(CC2C2(N1C(=O)C(C(C)C)(N=C(C1C=C3c4cccc5c4c(CC3N(C)C1)c(Br)[nH]5)O)O2)O)O,,
"(3aS,7aR)-2-(4-hydroxybutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione",XRQUXFQQGBBCTI-AOOOYVTPSA-N,"InChI=1S/C12H19NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h9-10,14H,1-8H2/t9-,10+",154700090,C1CC[C@@H]2[C@H](C1)C(=O)N(CCCCO)C2=O,,
hyocholic acid 6-O-glucuronide,XVNRNIWARCALGY-AWCVKPOVSA-N,"InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28?,29-,30-/m1/s1",154700091,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1[C@H]([C@H]3O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"2p,3,5-trichlorobiphenyl, 4-sulfate",XWDRZEQZEVVMAL-UHFFFAOYSA-N,"InChI=1S/C12H7Cl3O4S/c13-9-4-2-1-3-8(9)7-5-10(14)12(11(15)6-7)19-20(16,17)18/h1-6H,(H,16,17,18)",154700092,c1ccc(c(c1)c1cc(c(c(c1)Cl)OS(=O)(=O)O)Cl)Cl,,
Cotinine N-glucuronide,XWZCZWKUGIQPJD-QGVFRFOYSA-O,"InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1/t9-,11-,12-,13+,14-,15?/m0/s1",154700093,CN1[C@@H](CCC1=O)c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid",XXAPJWZTOWUCJN-OFBDQPAMSA-N,"InChI=1S/C16H22N4O6/c1-2-3-4-8-7-10(20-9(18-8)5-6-17-20)19-15-13(23)11(21)12(22)14(26-15)16(24)25/h5-7,11-15,19,21-23H,2-4H2,1H3,(H,24,25)/t11-,12-,13+,14-,15?/m0/s1",154700094,CCCCc1cc(NC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n2c(ccn2)n1,,
"11-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one",XXDHZWIVXIVSEE-UHFFFAOYSA-N,"InChI=1S/C18H13N3O2/c22-14-9-21-17(20-13-8-4-2-6-11(13)18(21)23)16-15(14)10-5-1-3-7-12(10)19-16/h1-8,14,19,22H,9H2",154700095,c1ccc2c(c1)c1C(Cn3c(c1[nH]2)nc1ccccc1c3=O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-hydroxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",XXGVDEMWFANIBW-MBIBTLSJSA-N,"InChI=1S/C21H18O10/c22-10-6-7-12-11(8-10)13(23)18(17(29-12)9-4-2-1-3-5-9)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1",154700096,c1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",XXMULGPNDWROEN-RNQPHIEHSA-N,"InChI=1S/C17H25NO8/c1-8-5-4-6-9(2)14(8)24-7-10(3)18-26-17-13(21)11(19)12(20)15(25-17)16(22)23/h4-6,10-13,15,17-21H,7H2,1-3H3,(H,22,23)/t10?,11-,12-,13+,15-,17?/m0/s1",154700097,Cc1cccc(C)c1OCC(C)NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-6-[[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",XXMULGPNDWROEN-SRUJRSLGSA-N,"InChI=1S/C17H25NO8/c1-8-5-4-6-9(2)14(8)24-7-10(3)18-26-17-13(21)11(19)12(20)15(25-17)16(22)23/h4-6,10-13,15,17-21H,7H2,1-3H3,(H,22,23)/t10-,11+,12+,13-,15+,17?/m1/s1",154700098,Cc1cccc(C)c1OC[C@@H](C)NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",YAMLHVHEXZXZKD-MBIBTLSJSA-N,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)17-18(13(24)11-7-10(23)5-6-12(11)30-17)31-21-16(27)14(25)15(26)19(32-21)20(28)29/h1-7,14-16,19,21-23,25-27H,(H,28,29)/t14-,15-,16+,19-,21?/m0/s1",154700100,c1cc(ccc1c1c(c(=O)c2cc(ccc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"2-(3-hydroxybutyl)-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one",YASLDPAAWWZGIP-UHFFFAOYSA-N,"InChI=1S/C25H28N6O2/c1-17(32)8-13-22-26-25(14-4-5-15-25)24(33)31(22)16-18-9-11-19(12-10-18)20-6-2-3-7-21(20)23-27-29-30-28-23/h2-3,6-7,9-12,17,32H,4-5,8,13-16H2,1H3,(H,27,28,29,30)",154700101,CC(CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)O,,
"(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamic acid",YCEGAALFECPYAS-UHFFFAOYSA-N,"InChI=1S/C10H14N4O3S/c1-2-3-4-8-7-10(13-18(15,16)17)14-9(12-8)5-6-11-14/h5-7,13H,2-4H2,1H3,(H,15,16,17)",154700102,CCCCc1cc(NS(=O)(=O)O)n2c(ccn2)n1,,
12-Hydroxy-nevirapine,YCSZLSPYGSAXJE-UHFFFAOYSA-N,"InChI=1S/C16H16N4O2/c21-9-6-10-5-8-18-15-13(10)19-16(22)12-2-1-7-17-14(12)20(15)11-3-4-11/h1-2,5,7-8,11,21H,3-4,6,9H2,(H,19,22)",154700103,c1cc2c(nc1)N(C1CC1)c1c(c(ccn1)CCO)N=C2O,,
"(2S,3S,4S,5R)-6-[4-[2-[2-(carboxymethoxy)-2-oxoethyl]anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",YDTXNQMKVXJXMQ-QAKXDBDYSA-N,"InChI=1S/C22H21Cl2NO11/c23-11-6-10(35-22-19(31)17(29)18(30)20(36-22)21(32)33)7-12(24)16(11)25-13-4-2-1-3-9(13)5-15(28)34-8-14(26)27/h1-4,6-7,17-20,22,25,29-31H,5,8H2,(H,26,27)(H,32,33)/t17-,18-,19+,20-,22?/m0/s1",154700104,c1ccc(c(c1)CC(=O)OCC(=O)O)Nc1c(cc(cc1Cl)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Cl,,
"19-pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaenyl hydrogen sulfate",YFIKGULYFBLKNU-UHFFFAOYSA-N,"InChI=1S/C19H12O4S/c20-24(21,22)23-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(19)18(14)17(11)15/h1-10,19H,(H,20,21,22)",154700105,c1ccc2c(c1)cc1c3c2ccc2cccc(c32)C1OS(=O)(=O)O,,
7-(4-hydroxypentoxy)chromen-2-one,YFNQBQOIGGOKIQ-UHFFFAOYSA-N,"InChI=1S/C14H16O4/c1-10(15)3-2-8-17-12-6-4-11-5-7-14(16)18-13(11)9-12/h4-7,9-10,15H,2-3,8H2,1H3",154700106,CC(CCCOc1ccc2ccc(=O)oc2c1)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",YFWMDHIZJVDNSB-DAZJWRSOSA-N,"InChI=1S/C21H18O10/c22-12-4-2-1-3-10(12)15-8-13(23)11-6-5-9(7-14(11)30-15)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1",154700107,c1ccc(c(c1)c1cc(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid",YFZHQAJHLAMKEF-DAZJWRSOSA-N,"InChI=1S/C21H18O9/c22-11-9-14(10-5-2-1-3-6-10)28-12-7-4-8-13(15(11)12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1",154700108,c1ccc(cc1)c1cc(=O)c2c(cccc2OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)o1,,
3'-Hydroxy-(S)-hexobarbital,YHCGILGEMWNROZ-MYIOLCAUSA-N,"InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)/t8?,12-/m0/s1",154700109,C[C@]1(C2=CC(CCC2)O)C(=NC(=O)N(C)C1=O)O,,
"(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-7-hydroxy-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide",YHJGQHOJUFVUIN-XFHLUWSMSA-N,"InChI=1S/C38H50N6O6/c1-38(2,3)43-37(50)32-19-25-13-15-27(45)18-26(25)21-44(32)22-33(46)30(17-23-9-5-4-6-10-23)41-36(49)31(20-34(39)47)42-35(48)29-16-14-24-11-7-8-12-28(24)40-29/h4-12,14,16,25-27,30-33,45-46H,13,15,17-22H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)/t25-,26+,27?,30-,31-,32-,33+/m0/s1",154700110,CC(C)(C)N=C([C@@H]1C[C@@H]2CCC(C[C@@H]2CN1C[C@H]([C@H](Cc1ccccc1)N=C([C@H](CC(=N)O)NC(=O)c1ccc2ccccc2n1)O)O)O)O,,
org_30659,YJSTYQGZKJHXLN-SSFAQJFESA-N,"InChI=1S/C21H24O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,9-11,16-19,23H,2,5-8,12H2,3H3/t16-,17+,18+,19-,20+,21+/m1/s1",154700111,C#C[C@@]1(C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3C(=C)C[C@]12C)O,,
alpha_dihydroergocryptine,YJUGYRAWLRIQHU-JJCPZVKWSA-N,"InChI=1S/C28H35N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,12,15,17,19,21-22,29,37H,5,8-11,13-14H2,1-3H3,(H,30,35)/t17-,19+,21+,22+,27-,28+/m1/s1",154700112,CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@]2(O)O1)N=C([C@@H]1C[C@H]2c3cccc4c3c(C[C@@H]2N(C)C1)c[nH]4)O,,
M24,YKPJDLODJPNMHH-UHFFFAOYSA-N,"InChI=1S/C20H17F3N2O5S/c1-30-15-8-12(9-19(29)17(27)25-18(28)31-19)4-7-14(15)16(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,26)(H,25,27,28)",154700113,COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)CC1(C(=NC(=O)S1)O)O,,
M2,YLISOGVYLXTXCH-UHFFFAOYSA-N,"InChI=1S/C32H29F3N4O4S/c33-32(34,35)26-9-5-23(6-10-26)29-15-16-30(37-29)24-7-13-28(14-8-24)44(42,43)38-27-11-3-22(4-12-27)17-18-36-20-31(40)25-2-1-19-39(41)21-25/h1-15,19,21,31,36,38,40H,16-18,20H2",154700114,c1cc(cn(=O)c1)C(CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C1=NC(=CC1)c1ccc(cc1)C(F)(F)F)O,,
"(2,2-dimethyl-3H-1-benzofuran-7-yl) N-dibutylsulfinamoyl-N-methylcarbamate",YNQSDWJJQZKEPB-UHFFFAOYSA-N,"InChI=1S/C20H32N2O4S/c1-6-8-13-22(14-9-7-2)27(24)21(5)19(23)25-17-12-10-11-16-15-20(3,4)26-18(16)17/h10-12H,6-9,13-15H2,1-5H3",154700115,CCCCN(CCCC)S(=O)N(C)C(=O)Oc1cccc2CC(C)(C)Oc12,,
N-hydroxy-3-aminobenzanthrone,YNTLLJJVUJRBPX-UHFFFAOYSA-N,"InChI=1S/C17H13NO2/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-20)13-6-3-7-14(17)16(11)13/h1-9,13,15,18,20H",154700116,c1ccc2c(c1)C1=C3C(C=CC=C3C2=O)C(C=C1)NO,,
"Bisdemethoxycurcumin, 4-O-glucuronide",YPAFJYREFRCBIU-QRSXUEDKSA-N,"InChI=1S/C25H24O10/c26-16-7-1-14(2-8-16)3-9-17(27)13-18(28)10-4-15-5-11-19(12-6-15)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h1-12,20-23,25-26,29-31H,13H2,(H,32,33)/b9-3+,10-4+/t20-,21-,22+,23-,25+/m0/s1",154700117,c1cc(ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
Enterolactone O-glucuronide,YPASCVZALRQWQG-XARNJOGHSA-N,"InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18-,19-,20+,21-,24+/m0/s1",154700118,c1cc(cc(c1)O)C[C@@H]1[C@@H](Cc2cccc(c2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)COC1=O,,
(1-methoxyindol-3-yl)methyl hydrogen sulfate,YSOOVZCCUFIEJJ-UHFFFAOYSA-N,"InChI=1S/C10H11NO5S/c1-15-11-6-8(7-16-17(12,13)14)9-4-2-3-5-10(9)11/h2-6H,7H2,1H3,(H,12,13,14)",154700119,COn1cc(COS(=O)(=O)O)c2ccccc12,,
"methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate",YVOKQKHMISVOBZ-UHFFFAOYSA-N,"InChI=1S/C19H18O10/c1-24-10-5-8(18(22)26-3)12(15(21)14(10)20)13-9(19(23)27-4)6-11(25-2)16-17(13)29-7-28-16/h5-6,20-21H,7H2,1-4H3",154700120,COc1cc(c(c2c(cc(c3c2OCO3)OC)C(=O)OC)c(c1O)O)C(=O)OC,,
"(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone",YVPZVARRXUXCDO-GZTJUZNOSA-N,"InChI=1S/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+",154700121,CC(C)CC1C(=N/C(=C/c2ccccc2)/C(=NCC(=O)N(C)C(C)C(=N1)O)O)O,,
"5-chloro-2,2-dimethyl-N-(8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide",YVVPNZDUNJQAQQ-UHFFFAOYSA-N,"InChI=1S/C19H25ClN2O3/c1-19(2)10-11-6-12(20)7-16(17(11)25-19)18(23)21-13-8-14-4-5-15(9-13)22(14,3)24/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)",154700122,CC1(C)Cc2cc(cc(c2O1)C(=NC1CC2CCC(C1)N2(=O)C)O)Cl,,
"6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",YWIFYTGFZNWLSF-UHFFFAOYSA-N,"InChI=1S/C23H22O11/c1-30-13-9-5-7-11(18(13)31-2)19-20(14(24)10-6-3-4-8-12(10)32-19)33-23-17(27)15(25)16(26)21(34-23)22(28)29/h3-9,15-17,21,23,25-27H,1-2H3,(H,28,29)",154700123,COc1cccc(c1OC)c1c(c(=O)c2ccccc2o1)OC1C(C(C(C(C(=O)O)O1)O)O)O,,
5-Hydroxy-AFF,YWJAUYPOERJZNB-UHFFFAOYSA-N,"InChI=1S/C15H15NO2/c1-10(17)16-12-5-6-13-11(8-12)9-15(18)7-3-2-4-14(13)15/h2-6,8,18H,7,9H2,1H3,(H,16,17)",154700124,CC(=Nc1ccc2c(c1)CC1(CC=CC=C21)O)O,,
"(2S,3S,4S,5R)-6-[6-bromo-4-[(dimethylamino)methyl]-3-ethoxycarbonyl-1-methyl-2-(phenylsulfanylmethyl)indol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",YWNDZUQXXCRSIJ-ZIWOYPDPSA-N,"InChI=1S/C28H33BrN2O9S/c1-5-38-27(37)20-18(13-41-14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)39-28-23(34)21(32)22(33)25(40-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?/m0/s1",154700125,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(c(c(CN(C)C)c12)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)Br,,
"(4E)-4-ethylidene-7,13-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione",YXLYGHNKJZQMEC-NYYWCZLTSA-N,"InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-8-14(20)19-6-5-13(15(12)19)25-16(11)21/h4,8,10,13-15,20,23H,5-7,9H2,1-3H3/b11-4+",154700126,C/C=C/1\CC(C)C(C)(C(=O)OCC2=CC(N3CCC(C23)OC1=O)O)O,,
licofelone_M1,YXNIWVFDFGNCED-NNVCNDCRSA-N,"InChI=1S/C29H32ClNO7/c1-29(2)13-20-24(16-6-4-3-5-7-16)23(17-8-10-18(30)11-9-17)19(31(20)15-29)12-22(32)37-14-21-25(33)26(34)27(35)28(36)38-21/h3-11,21,25-28,33-36H,12-15H2,1-2H3/t21-,25+,26+,27-,28+/m0/s1",154700127,CC1(C)Cc2c(c3ccccc3)c(c3ccc(cc3)Cl)c(CC(=O)OC[C@H]3[C@H]([C@H]([C@@H]([C@H](O)O3)O)O)O)n2C1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid",YYBBCDHBDWPAKT-ZTCBVEBZSA-N,"InChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)21(13)34-3)20-17(27)15(25)11-5-4-10(8-12(11)36-20)35-24-19(29)16(26)18(28)22(37-24)23(30)31/h4-8,16,18-19,22,24,26-29H,1-3H3,(H,30,31)/t16-,18-,19+,22-,24?/m0/s1",154700128,COc1cc(cc(c1OC)OC)c1c(c(=O)c2ccc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
N-(4-chlorophenyl)-N-(2-methyl-2H-tetrazol-5-ylmethyl)amine,YYXSRZUODWOTLW-UHFFFAOYSA-N,"InChI=1S/C22H27ClN6O5/c1-22(21(32-3)33-4)20(31)19(14-9-15(24)16(30)10-17(14)34-22)29(11-18-25-27-28(2)26-18)13-7-5-12(23)6-8-13/h5-10,19-21,30-31H,11,24H2,1-4H3",154700129,CC1(C(C(c2cc(c(cc2O1)O)N)N(Cc1nnn(C)n1)c1ccc(cc1)Cl)O)C(OC)OC,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)amino]oxyoxane-2-carboxylic acid",YZOJGZCDCRPMLU-ZBCYVVTKSA-N,"InChI=1S/C19H20N4O7/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-30-18-14(26)12(24)13(25)15(29-18)17(27)28/h2-8,12-15,18,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,18?/m0/s1",154700130,Cn1c2cc(cnc2nc1NOC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
"3-(cyclohexylmethyl)-8-(hydroxymethyl)-1-methyl-7H-purine-2,6-dione",ZAHWULQALWTXHA-UHFFFAOYSA-N,"InChI=1S/C14H20N4O3/c1-17-13(20)11-12(16-10(8-19)15-11)18(14(17)21)7-9-5-3-2-4-6-9/h9,19H,2-8H2,1H3,(H,15,16)",154700131,Cn1c(=O)c2c([nH]c(CO)n2)n(CC2CCCCC2)c1=O,,
Aminoflavone MIII O-glucuronide,ZAJSZDGJFRTTQZ-DCIOMXRHSA-N,"InChI=1S/C22H19F3N2O9/c1-6-13(24)15(26)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(8(23)4-7)27-36-22-18(31)16(29)17(30)20(35-22)21(32)33/h2-5,16-18,20,22,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,22-/m0/s1",154700132,Cc1c(c(c2c(=O)cc(c3ccc(c(c3)F)NO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)oc2c1F)N)F,,
"2-[2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetyl]oxyacetic acid",ZAQMXKOBGNZADV-UHFFFAOYSA-N,"InChI=1S/C16H13Cl2NO8S/c17-11-6-10(27-28(23,24)25)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(22)26-8-14(20)21/h1-4,6-7,19H,5,8H2,(H,20,21)(H,23,24,25)",154700133,c1ccc(c(c1)CC(=O)OCC(=O)O)Nc1c(cc(cc1Cl)OS(=O)(=O)O)Cl,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid",ZCWAJKNETUOVNC-DAZJWRSOSA-N,"InChI=1S/C21H18O10/c22-11-7-13(9-4-2-1-3-5-9)29-14-8-15(12(23)6-10(11)14)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21,23-26H,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1",154700134,c1ccc(cc1)c1cc(=O)c2cc(c(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide",ZEILRBGTCZUBLG-UHFFFAOYSA-N,"InChI=1S/C25H19F5N2O6S2/c26-17-8-19-22(9-18(17)27)39-23(31-19)11-37-15-2-4-21-16(7-15)24(34)13(10-38-21)5-12-6-14(1-3-20(12)33)32-40(35,36)25(28,29)30/h1-4,6-9,13,24,32-34H,5,10-11H2",154700135,c1cc(c(CC2COc3ccc(cc3C2O)OCc2nc3cc(c(cc3s2)F)F)cc1NS(=O)(=O)C(F)(F)F)O,,
"(11E,13Z,17Z)-16-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,26-dihydroxy-6,15,17-trimethyl-5'-propan-2-ylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-one",ZETCQFVJKLCYEI-PSFZNSIOSA-N,"InChI=1S/C47H72O13/c1-25(2)31-18-19-46(54-24-31)23-34-16-15-33(60-46)14-12-27(4)43(58-40-22-38(53-8)44(30(7)56-40)59-39-21-37(48)42(50)29(6)55-39)26(3)10-9-11-32-13-17-35-41(49)28(5)20-36(45(51)57-34)47(32,35)52/h9-12,20,25-26,29-31,33-44,48-50,52H,13-19,21-24H2,1-8H3/b10-9-,27-12-,32-11+",154700136,CC(C)C1CCC2(CC3CCC(C/C=C(/C)\C(C(C)/C=C\C=C\4/CCC5C(C(=CC(C(=O)O3)C45O)C)O)OC3CC(C(C(C)O3)OC3CC(C(C(C)O3)O)O)OC)O2)OC1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",ZFLCKQJYDYZRPD-XTLXVGOWSA-N,"InChI=1S/C22H20O10/c1-29-12-8-4-3-7-11(12)18-19(14(23)10-6-2-5-9-13(10)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1",154700137,COc1ccccc1c1c(c(=O)c2ccccc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid",ZHKAJLJMDJPZQR-JGHOESPPSA-N,"InChI=1S/C16H16O11/c1-24-6-4-5-2-3-7(17)25-12(5)11(21)13(6)26-16-10(20)8(18)9(19)14(27-16)15(22)23/h2-4,8-10,14,16,18-21H,1H3,(H,22,23)/t8-,9-,10+,14-,16?/m0/s1",154700138,COc1cc2ccc(=O)oc2c(c1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"[4-(1-methylpyrido[3,4-b]indol-9-yl)anilino] acetate",ZHWHGQUDSADOPI-UHFFFAOYSA-N,"InChI=1S/C20H17N3O2/c1-13-20-18(11-12-21-13)17-5-3-4-6-19(17)23(20)16-9-7-15(8-10-16)22-25-14(2)24/h3-12,22H,1-2H3",154700139,Cc1c2c(ccn1)c1ccccc1n2c1ccc(cc1)NOC(=O)C,,
"(4R,5R)-9-nitro-4,5-dihydropyrene-4,5-diol",ZIOVZZBAVUSART-HZPDHXFCSA-N,"InChI=1S/C16H11NO4/c18-15-10-5-1-3-8-7-12(17(20)21)9-4-2-6-11(16(15)19)14(9)13(8)10/h1-7,15-16,18-19H/t15-,16-/m1/s1",154700140,c1cc2cc(c3cccc4c3c2c(c1)[C@H]([C@@H]4O)O)N(=O)=O,,
"lisofylline 4,5-diol",ZJBOLBRXIQZJSF-VEDVMXKPSA-N,"InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3/t8-,9?/m1/s1",154700141,C[C@H](C(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)O)O,,
"(2S,3S,4S,5R)-6-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",ZJUVNHXXORUWLK-PZYOUWLLSA-N,"InChI=1S/C25H25N3O9/c1-3-13-5-4-6-14(9-13)28-23-15-10-18(17(35-8-7-34-2)11-16(15)26-12-27-23)36-25-21(31)19(29)20(30)22(37-25)24(32)33/h1,4-6,9-12,19-22,25,29-31H,7-8H2,2H3,(H,32,33)(H,26,27,28)/t19-,20-,21+,22-,25?/m0/s1",154700142,C#Cc1cccc(c1)Nc1c2cc(c(cc2ncn1)OCCOC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
6-Hydroxydolasetron,ZMHGUJOFLCUYPP-HGBKZWNCSA-N,"InChI=1S/C19H22N2O4/c22-13-1-2-15-16(8-20-17(15)7-13)19(24)25-14-5-11-3-10-4-12(6-14)21(11)9-18(10)23/h1-2,7-8,10-12,14,18,20,22-23H,3-6,9H2/t10?,11-,12+,14?,18-/m1/s1",154700143,c1cc2c(c[nH]c2cc1O)C(=O)OC1C[C@H]2CC3C[C@@H](C1)N2C[C@H]3O,,
"(2S,3S,4S,5R)-6-[5,7-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",ZMPNWZBVVZGGOK-MBIBTLSJSA-N,"InChI=1S/C21H18O12/c22-7-5-10(24)12-11(6-7)31-17(8-3-1-2-4-9(8)23)18(13(12)25)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1",154700144,c1ccc(c(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
n_ac_dfec,ZONTWFMTDBGILI-WDSKDSINSA-N,"InChI=1S/C9H12F5NO4S/c1-4(16)15-5(8(17)18)2-20-9(13,14)6(7(11)12)19-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)/t5-,6-/m0/s1",154700145,CC(=N[C@@H](CSC([C@H](C(F)F)OCF)(F)F)C(=O)O)O,,
"(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-3-oxo-1,2-dihydroinden-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",ZPRHUWFRFRXVHF-XUCPCBLWSA-N,"InChI=1S/C28H33NO9/c30-20-12-17-11-18(10-15-6-8-29(9-7-15)14-16-4-2-1-3-5-16)22(31)19(17)13-21(20)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h1-5,12-13,15,18,23-26,28,30,32-34H,6-11,14H2,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1",154700146,c1ccc(cc1)CN1CCC(CC1)CC1Cc2cc(c(cc2C1=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid",ZQJLOFNRURZAIC-XUCPCBLWSA-N,"InChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1",154700147,CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)c1ccccc1,,
Hydroxyzileuton,ZQQVPNNYZLDMMO-LURJTMIESA-N,"InChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)/t6-/m0/s1",154700148,C[C@@H](c1cc2ccc(cc2s1)O)N(C(=N)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(7-hydroxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid",ZRKSFDOQNORFAF-MBIBTLSJSA-N,"InChI=1S/C21H18O10/c22-10-6-7-11-12(8-10)29-17(9-4-2-1-3-5-9)18(13(11)23)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1",154700149,c1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid",ZRRFQRHQGVMADR-GWQNJANKSA-N,"InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)19-20(15(24)13-8-7-12(31-2)9-14(13)32-19)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1",154700150,COc1ccc(cc1)c1c(c(=O)c2ccc(cc2o1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
(12-methylbenzo[a]anthracen-7-yl) hydrogen sulfate,ZRZLRDIJEUDWRA-UHFFFAOYSA-N,"InChI=1S/C19H14O4S/c1-12-14-7-4-5-9-16(14)19(23-24(20,21)22)17-11-10-13-6-2-3-8-15(13)18(12)17/h2-11H,1H3,(H,20,21,22)",154700151,Cc1c2ccccc2c(c2ccc3ccccc3c12)OS(=O)(=O)O,,
Desogestrel 17-O-glucuronide,ZUFUEHVHFQAYMH-BCARWAMXSA-N,"InChI=1S/C28H38O7/c1-4-27-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(27)12-13-28(27,5-2)35-26-23(31)21(29)22(30)24(34-26)25(32)33/h2,8,17-24,26,29-31H,3-4,6-7,9-14H2,1H3,(H,32,33)/t17-,18-,19-,20+,21-,22-,23+,24-,26?,27-,28-/m0/s1",154700152,CC[C@]12CC(=C)[C@@H]3[C@H]4CCCC=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"3-(2-ethyltetrazol-5-yl)-1-methyl-2,5-dihydropyridin-1-ium",ZUJAHDQCHDZIDL-UHFFFAOYSA-N,"InChI=1S/C9H14N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5-6H,3-4,7H2,1-2H3/q+1",154700153,CCn1nc(C2=CCC=[N+](C)C2)nn1,,
ondansetron 7-O-sulfate,ZUXDHGQACAQLQR-UHFFFAOYSA-N,"InChI=1S/C18H19N3O5S/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)22)14-5-4-13(26-27(23,24)25)9-16(14)20(15)2/h4-5,7-9,12H,3,6,10H2,1-2H3,(H,23,24,25)",154700154,Cc1nccn1CC1CCc2c(c3ccc(cc3n2C)OS(=O)(=O)O)C1=O,,
"3-[3-[3-(7-hydroxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid",ZXYRSIGZWPBVIY-UHFFFAOYSA-N,"InChI=1S/C22H27N5O5/c28-18-7-5-15(13-23-18)17(12-20(30)31)27-11-10-26(22(27)32)9-1-2-16-6-3-14-4-8-19(29)25-21(14)24-16/h3,5-7,13,17,19,29H,1-2,4,8-12H2,(H,23,28)(H,24,25)(H,30,31)",154700156,C(Cc1ccc2CCC(Nc2n1)O)CN1CCN(C(CC(=O)O)c2ccc(nc2)O)C1=O,,
"(2S,3S,4S,5R)-6-[[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-thiophen-2-ylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",ZYHGUKWCAIYINU-PRLQKGFMSA-N,"InChI=1S/C37H47NO10S/c1-34(44,10-9-21-4-3-15-49-21)23-17-35-11-12-37(23,45-2)33-36(35)13-14-38(18-19-5-6-19)24(35)16-20-7-8-22(29(48-33)25(20)36)46-32-28(41)26(39)27(40)30(47-32)31(42)43/h3-4,7-8,15,19,23-24,26-28,30,32-33,39-41,44H,5-6,9-14,16-18H2,1-2H3,(H,42,43)/t23?,24-,26+,27+,28-,30+,32?,33?,34-,35+,36+,37-/m1/s1",154700157,C[C@@](CCc1cccs1)(C1C[C@@]23CC[C@@]1(C1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)OC)O,,
"1,2-DHD",JFOYASYEGPXNJA-UHFFFAOYSA-N,"InChI=1S/C21H13NO2/c23-19-10-7-13-6-9-18-16(20(13)21(19)24)11-15-14-4-2-1-3-12(14)5-8-17(15)22-18/h1-11,23-24H",85546557,c1ccc2c(c1)ccc1c2cc2c(ccc3ccc(c(c23)O)O)n1,,
"1-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-{3-[3-ethyl-5-oxo-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]propyl}-1lambda5-piperazin-1-ylium",UMYTXCCAWDJHPP-UHFFFAOYSA-N,"InChI=1S/C25H31ClN5O3/c1-2-24-27-31(25(33)30(24)17-18-34-21-7-4-3-5-8-21)12-6-11-28-13-15-29(16-14-28)20-9-10-23(32)22(26)19-20/h3-5,7-10,19H,2,6,11-18H2,1H3/q+1",,CCc1nn(CCCN2CCN(CC2)C2=CC(=[Cl+])C(=O)C=C2)c(=O)n1CCOc1ccccc1,,
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-5'-phenothiazin-5-one,UFPPOFUTIWYLNR-UHFFFAOYSA-N,"InChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",3036919,c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2=O)C(F)(F)F,,
(S)-10-Hydroxywarfarin,KLDFTXZRAPVGLB-MYJWUSKBSA-N,"InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21,23H,1H3/t15-,17?/m0/s1",139247560,CC(=O)C([C@@H](c1ccccc1)c1c(=O)c2ccccc2oc1O)O,,
(R)-10-Hydroxywarfarin,KLDFTXZRAPVGLB-LDCVWXEPSA-N,"InChI=1S/C19H16O5/c1-11(20)17(21)15(12-7-3-2-4-8-12)16-18(22)13-9-5-6-10-14(13)24-19(16)23/h2-10,15,17,21,23H,1H3/t15-,17?/m1/s1",101987375,CC(=O)C([C@H](c1ccccc1)c1c(=O)c2ccccc2oc1O)O,,
11-Hydroxy-sirolimus,VNPBYTOPCULMPL-DAYGUYCOSA-N,"InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)28-37-21-22-50(7,60)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)26-36-19-20-39(53)43(27-36)63-9)29-40(54)32(3)25-35(6)45(56)46(64-10)44(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-39,41-43,45-46,53,56,60-61H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,31-17+,35-25-/t30-,32+,33+,34+,36-,37-,38-,39+,41+,42-,43+,45+,46-,50-,51-/m0/s1",154700026,C[C@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC[C@@](C)([C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)O)OC,,
12-Hydroxy-sirolimus,IPSCPJKWFFXCSS-JCJQFHSISA-N,"InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)42(62-8)27-37-26-41(55)35(7)51(61,66-37)48(58)49(59)52-21-15-14-18-38(52)50(60)65-43(32(4)24-36-19-20-39(53)44(25-36)63-9)28-40(54)31(3)23-34(6)46(57)47(64-10)45(56)33(5)22-29/h11-13,16-17,23,29,31-33,35-39,41-44,46-47,53,55,57,61H,14-15,18-22,24-28H2,1-10H3/b13-11+,16-12-,30-17+,34-23-/t29-,31+,32+,33+,35+,36-,37-,38-,39+,41?,42+,43-,44+,46+,47-,51+/m0/s1",154699687,C[C@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC([C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)O)OC,,
16-O-Desmethylsirolimus,ZHYGVVKSAGDVDY-YUVJXFDRSA-N,"InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,30-16+,34-24-/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1",131874110,C[C@@H]1/C=C\C=C\C=C(/C)\[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)O,,
24-Hydroxy-sirolimus,HEOYJBLRGSZZKU-ARAZPPGESA-N,"InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)44(55)35(7)46(57)47(64-10)45(56)33(5)24-31(3)40(54)28-42(32(4)25-36-20-22-39(53)43(26-36)63-9)65-50(60)38-18-14-15-23-52(38)49(59)48(58)51(61)34(6)19-21-37(66-51)27-41(29)62-8/h11-13,16-17,24,30-32,34-39,41-45,47,53,55-56,61H,14-15,18-23,25-28H2,1-10H3/b12-11+,17-13-,29-16+,33-24-/t30-,31+,32+,34+,35+,36-,37-,38-,39+,41+,42-,43+,44?,45+,47+,51+/m0/s1",154699634,C/C/1=C\C=C\C=C/[C@H](C)C([C@@H](C)C(=O)[C@@H]([C@@H](/C(=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CC[C@H]([C@@H](C2)OC)O)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2([C@H](C)CC[C@@H](C[C@H]1OC)O2)O)/C)O)OC)O,,
25-Hydroxy-sirolimus,JMPXWMAQDNEFCU-JNMYBDOASA-N,"InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)27-37-21-19-35(6)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)25-36-20-22-39(53)43(26-36)63-9)28-40(54)32(3)24-34(5)44(55)45(64-10)46(56)50(7,60)29-30/h11-13,16-17,24,30,32-33,35-39,41-45,53,55,60-61H,14-15,18-23,25-29H2,1-10H3/b13-11+,16-12-,31-17+,34-24-/t30-,32+,33+,35+,36-,37-,38-,39+,41+,42-,43+,44+,45+,50-,51+/m0/s1",154699709,C[C@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@](C)(C1)O)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC,,
298C84,QSVGNDZSYQMMEG-JOCQHMNTSA-N,"InChI=1S/C20H24O4/c1-20(2,11-21)13-9-7-12(8-10-13)16-17(22)14-5-3-4-6-15(14)18(23)19(16)24/h3-6,12-13,21,24H,7-11H2,1-2H3/t12-,13-",127009,CC(C)(CO)[C@H]1CC[C@@H](CC1)C1=C(C(=O)c2ccccc2C1=O)O,,
"3,4-DHD",DOEKQHQJOZIQIV-UHFFFAOYSA-N,"InChI=1S/C21H13NO2/c23-20-10-7-14-15(21(20)24)6-9-19-17(14)11-16-13-4-2-1-3-12(13)5-8-18(16)22-19/h1-11,23-24H",154699566,c1ccc2c(c1)ccc1c2cc2c3ccc(c(c3ccc2n1)O)O,,
39-O-Desmethylsirolimus,RGRYVHKBWYXMGM-KPMJGVQNSA-N,"InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11-,30-16+,34-24-/t29-,31+,32+,33+,35+,36-,37-,38-,39+,41+,42+,43-,45+,46-,50+/m0/s1",154699923,C[C@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)O)O)(O)O2)OC,,
4'- Hydroxywarfarin,UNTPHJKCRGFOFJ-OAHLLOKOSA-N,"InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21,23H,10H2,1H3/t15-/m1/s1",54717351,CC(=O)C[C@H](c1ccc(cc1)O)c1c(=O)c2ccccc2oc1O,,
46-Hydroxy-sirolimus,OEGQYPSSHFUXKW-JYIPRCQDSA-N,"InChI=1S/C51H79NO14/c1-30-15-11-10-12-16-31(2)42(62-7)27-38-20-18-35(6)51(61,66-38)48(58)49(59)52-22-14-13-17-39(52)50(60)65-43(33(4)25-36-19-21-40(54)44(26-36)63-8)28-41(55)32(3)24-34(5)45(56)47(64-9)46(57)37(23-30)29-53/h10-12,15-16,24,30,32-33,35-40,42-45,47,53-54,56,61H,13-14,17-23,25-29H2,1-9H3/b12-10+,15-11-,31-16+,34-24-/t30-,32+,33+,35+,36-,37-,38-,39-,40+,42+,43-,44+,45+,47+,51+/m0/s1",154699842,C[C@H]1/C=C\C=C\C=C(/C)\[C@@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@@H](C1)CO)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC,,
"4-Aminocyclohexanol, cis-",IMLXLGZJLAOKJN-OLQVQODUSA-N,"InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6+",81293,C1C[C@H](CC[C@H]1N)O,,
4-cis-hydroxycyclohexyl glyburide ,IUWSGCQEWOOQDN-HDICACEKSA-N,"InChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+",3082214,COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CC[C@H](CC1)O)O)O)Cl,,
4'-Hydroxywarfarin,UNTPHJKCRGFOFJ-HNNXBMFYSA-N,"InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21,23H,10H2,1H3/t15-/m0/s1",54717350,CC(=O)C[C@@H](c1ccc(cc1)O)c1c(=O)c2ccccc2oc1O,,
4-trans-hydroxycyclohexyl glyburide ,IUWSGCQEWOOQDN-IYARVYRRSA-N,"InChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-",3082214,COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CC[C@@H](CC1)O)O)O)Cl,,
58c80,NWCVRXADYNRXCT-JOCQHMNTSA-N,"InChI=1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3/t12-,13-",146797,CC(C)(C)[C@H]1CC[C@@H](CC1)C1=C(C(=O)c2ccccc2C1=O)O,,
5'-Hydroxytenoxicam,INPPRTDYEGRTIU-JLHYYAGUSA-N,"InChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-9-3-2-7(17)6-14-9)11(18)12-8(4-5-22-12)23(16,20)21/h2-6,17,19H,1H3,(H,14,15)/b13-10+",54692969,CN1/C(=C(\Nc2ccc(cn2)O)/O)/C(=O)c2c(ccs2)S1(=O)=O,,
(S)-6-Hydroxywarfarin,JFCOGWFGPAUYNK-AWEZNQCLSA-N,"InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21,23H,9H2,1H3/t14-/m0/s1",54731323,CC(=O)C[C@@H](c1ccccc1)c1c(=O)c2cc(ccc2oc1O)O,,
(R)-6-Hydroxywarfarin,JFCOGWFGPAUYNK-CQSZACIVSA-N,"InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21,23H,9H2,1H3/t14-/m1/s1",54750067,CC(=O)C[C@H](c1ccccc1)c1c(=O)c2cc(ccc2oc1O)O,,
6-Hydroxyharmaline,SATMZMMKDDTOSQ-UHFFFAOYSA-N,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3",68094,Cc1c2c(ccn1)c1ccc(cc1[nH]2)O,,
7-Hydroxywarfarin,BQSUFDMOXLLKQK-HNNXBMFYSA-N,"InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21,23H,9H2,1H3/t15-/m0/s1",54692246,CC(=O)C[C@@H](c1ccccc1)c1c(=O)c2ccc(cc2oc1O)O,,
8-Hydroxywarfarin,RCTGERXIFCOAHF-CQSZACIVSA-N,"InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21,23H,10H2,1H3/t14-/m1/s1",54744201,CC(=O)C[C@H](c1ccccc1)c1c(=O)c2cccc(c2oc1O)O,,
ambroxol,JBDGDEWWOUBZPM-PHIMTYICSA-N,"InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11+",2132,C1C[C@H](CC[C@H]1NCc1cc(cc(c1N)Br)Br)O,,
Chlorpromazine S-oxide,QEPPAOXKZOTMPM-UHFFFAOYSA-N,"InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",70413,CN(C)CCCN1c2ccccc2S(=O)c2ccc(cc12)Cl,,
cis-hydroxyperhexilline,DZFRYNPJLZCKSC-BTRQGYIVSA-N,"InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/t16?,17?,18-,19-/m0/s1",131769924,C1CCC(CC1)[C@H](CC1CCCCN1)C1CC[C@@H](CC1)O,,
dacarbazine,OMJKFYKNWZZKTK-POHAHGRESA-N,"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6-",2942,CN(C)N/N=C\1/C(=NC=N1)C(=O)N,,
Dihydrocurcumin,DAYJNOVOURUJSU-YEMCPHRMSA-N,"InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,23-25H,4,8H2,1-2H3/b7-3+,17-13-",154699541,COc1cc(/C=C/C(=O)/C=C(/CCc2ccc(c(c2)OC)O)\O)ccc1O,,
Dolasetron,UKTAZPQNNNJVKR-KPWCQOOUSA-N,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-,12+,13-,14+",3033818,c1ccc2c(c1)c(c[nH]2)C(=O)O[C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3=O,,
Edaravone,PLVBQEFRONZLHO-UHFFFAOYSA-N,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,13H,1H3",70335,Cc1cc(n(c2ccccc2)n1)O,,
Endosulfan-alpha,RDYMFSUJUZBWLH-KUGKFLLMSA-N,"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4-,7-,8+,19-/m0/s1",12309462,C1[C@H]2[C@H](CO[S@@](=O)O1)[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl,,
JNJ-10198409 N-glucuronide C,MRWZWFDJHGQBAU-UHFFFAOYSA-O,"InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)27-28(22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,29-31H,6H2,1-2H3,(H2,26,27,32,33)/p+1",154699801,COc1cc2Cc3c(c2cc1OC)[n-]n(c3=[NH+]c1cccc(c1)F)C1C(C(C(C(C(=O)O)O1)O)[OH2+])O,,
methoxyzolpidem,OQTVDLUCOCICRN-UHFFFAOYSA-N,"InChI=1S/C19H21N3O3/c1-12-10-22-15(8-18(25)21(2)3)19(20-17(22)9-16(12)24)14-6-4-13(11-23)5-7-14/h4-7,9-10,23-24H,8,11H2,1-3H3",154699860,Cc1cn2c(CC(=O)N(C)C)c(c3ccc(cc3)CO)nc2cc1O,,
MTIC,KNZAVOVKKCNCEG-YHYXMXQVSA-N,"InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2,7,11H,1H3,(H2,6,12)/b10-5-",76953,CNN/N=C\1/C(=NC=N1)C(=O)N,,
N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide,HLQLJFDIWUJMJK-UHFFFAOYSA-N,"InChI=1S/C8H7F3N2O3/c1-12(14)5-2-3-7(13(15)16)6(4-5)8(9,10)11/h2-4,12H,1H3",154699645,C[N](=O)c1ccc(c(c1)C(F)(F)F)N(=O)=O,,
Nateglinide,OELFLUMRDSZNSF-BRWVUGGUSA-N,"InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1",5311309,CC(C)[C@@H]1CC[C@H](CC1)C(=N[C@H](Cc1ccccc1)C(=O)O)O,,
N-Desmethyl sildenafil,VACAHCFUDUBDNR-UHFFFAOYSA-N,"InChI=1S/C17H20N4O4S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(26(23)24)7-8-13(11)25-5-2/h7-9,26H,4-6H2,1-3H3,(H,18,19,22)",136622597,CCCc1c2c(c(=O)[nH]c(c3cc(ccc3OCC)[S](=O)=O)n2)n(C)n1,,
N-hydroxy-oaminoazotohiene,GBPILLZVLVJCGK-FOCLMDBBSA-N,"InChI=1S/C14H15N3O/c1-10-5-3-4-6-13(10)16-15-12-7-8-14(17-18)11(2)9-12/h3-9,17-18H,1-2H3/b16-15+",150073,Cc1ccccc1/N=N/c1ccc(c(C)c1)NO,,
Perphenazine sulfoxide,WXJXTMQMAOYROI-UHFFFAOYSA-N,"InChI=1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",82341,c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2=O)Cl,,
py74-M1,YACSLWIRYVWLFY-HEHNFIMWSA-N,"InChI=1S/C18H18N4O7/c1-10(23)17(18(25)19-13-7-5-12(24)9-16(13)29-3)21-20-14-6-4-11(22(26)27)8-15(14)28-2/h4-9,20,24H,1-3H3,(H,19,25)/b21-17+",154700099,CC(=O)/C(=N\Nc1ccc(cc1OC)N(=O)=O)/C(=Nc1ccc(cc1OC)O)O,,
Reduced dolasetron,MLWGAEVSWJXOQJ-SOWKSNBUSA-N,"InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11-,12+,13-,14+,18?",86580491,c1ccc2c(c1)c(c[nH]2)C(=O)O[C@@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3O,,
rifabutin,CNAZMMBRYQFSBI-AEXANHCBSA-N,"InChI=1S/C47H63N3O11/c1-23(2)22-50-18-16-47(17-19-50)48-37-31-21-32(52)24(3)13-12-14-25(4)39(53)27(6)40(54)28(7)43(60-30(9)51)26(5)33(58-11)15-20-59-46(10)45(57)36-34(38(37)49-47)35(42(31)56)41(55)29(8)44(36)61-46/h12-15,20,23,25-28,33,39-40,43,48,53-55H,16-19,21-22H2,1-11H3/b14-12+,20-15-,24-13-/t25-,26-,27-,28-,33-,39+,40+,43+,46-/m0/s1",154699533,CC(C)CN1CCC2(CC1)NC1=C3CC(=O)/C(=C\C=C\[C@H](C)[C@H]([C@H](C)[C@H]([C@H](C)[C@@H]([C@@H](C)[C@H](/C=C\O[C@]4(C)C(=O)c5c(c(c(c(C)c5O4)O)C3=O)C1=N2)OC)OC(=O)C)O)O)/C,,
rifalazil,UEFHFKKWYKVLDC-GZBMFKKJSA-N,"InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29-,34-,42-,43-,46+,51-/m0/s1",135889903,CC(C)CN1CCN(CC1)c1cc(c2c(c1)oc1c(c3c4c(c(C)c5c3C(=O)[C@@](C)(O/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=Nc1c4=O)O)O)O)OC(=O)C)OC)O5)O)n2)O,,
roxithromycin,RXZBMPWDPOLZGW-FZWLNVMRSA-N,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25-,26-,27-,28-,29-,30-,32-,33+,34+,35-,36-,38+,39-,40+,41-/m1/s1",154699942,CC[C@@H]1[C@](C)([C@H]([C@@H](C)/C(=N/OCOCCOC)/[C@H](C)C[C@](C)([C@@H]([C@H](C)[C@@H]([C@@H](C)C(=O)O1)O[C@@H]1C[C@@](C)([C@@H]([C@@H](C)O1)O)OC)O[C@H]1[C@@H]([C@@H](C[C@@H](C)O1)N(C)C)O)O)O)O,,
schembl12998564,KWEMUXODTDSRRP-HEHNFIMWSA-N,"InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,20H,1-3H3,(H,19,24)/b21-17+",140484307,CC(=O)/C(=N\Nc1ccc(cc1OC)N(=O)=O)/C(=Nc1ccccc1OC)O,,
tenoxicam,WZWYJBNHTWCXIM-JLHYYAGUSA-N,"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+",54677971,CN1/C(=C(\Nc2ccccn2)/O)/C(=O)c2c(ccs2)S1(=O)=O,,
trans-hydroxyperhexilline,DZFRYNPJLZCKSC-CRIGQSRLSA-N,"InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/t16-,17?,18+,19?",46781856,C1CCC(CC1)C(CC1CCCCN1)[C@H]1CC[C@H](CC1)O,,
trovafloxacin,WVPSKSLAZQPAKQ-CDMJZVDBSA-N,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+",62959,c1cc(c(cc1F)F)n1cc(c(=O)c2cc(c(nc12)N1C[C@H]2[C@@H](C1)[C@@H]2N)F)C(=O)O,,
v11294,CGFRGBQJWVFTRF-UHFFFAOYSA-N,"InChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17,24H,5-9,13H2,1-4H3",135430158,CCNc1c2c(nc(C(C)C)n2)n(Cc2ccc(c(c2)OC2CCCC2)OC)cn1,,
(R)-warfarin,QTXVAVXCBMYBJW-OAHLLOKOSA-N,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3/t15-/m1/s1",54684598,CC(=O)C[C@H](c1ccccc1)c1c(=O)c2ccccc2oc1O,,
(S)-warfarin,QTXVAVXCBMYBJW-HNNXBMFYSA-N,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3/t15-/m0/s1",54688261,CC(=O)C[C@@H](c1ccccc1)c1c(=O)c2ccccc2oc1O,,
"4,7-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-2-one",BQSUFDMOXLLKQK-OAHLLOKOSA-N,"InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21,23H,9H2,1H3/t15-/m1/s1",54732122,CC(=O)C[C@H](c1ccccc1)c1c(=O)c2ccc(cc2oc1O)O,,
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid,CWQOXGNRTBQTID-KBPBESRZSA-N,"InChI=1S/C19H25N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1",101164969,c1ccc(cc1)CCN=C([S])SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
3-[5-[(6-ethylimino-8-propan-2-yl-7H-purin-3-yl)methyl]-2-methoxyphenoxy]cyclopentan-1-ol,FRGJRBMPEUIQQH-UHFFFAOYSA-N,"InChI=1S/C23H31N5O3/c1-5-24-22-20-23(27-21(26-20)14(2)3)28(13-25-22)12-15-6-9-18(30-4)19(10-15)31-17-8-7-16(29)11-17/h6,9-10,13-14,16-17,24,29H,5,7-8,11-12H2,1-4H3",135449988,CCNc1c2c(nc(C(C)C)n2)n(Cc2ccc(c(c2)OC2CCC(C2)O)OC)cn1,,
"(2S,3S,4S,5R)-6-[7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",GTZVGNAECYGIIQ-FOOAVRCKSA-N,"InChI=1S/C26H23F3N4O9/c27-8-1-2-15(13(28)3-8)33-7-12(25(40)42-26-20(37)18(35)19(36)21(41-26)24(38)39)17(34)9-4-14(29)23(31-22(9)33)32-5-10-11(6-32)16(10)30/h1-4,7,10-11,16,18-21,26,35-37H,5-6,30H2,(H,38,39)/t10-,11+,16+,18-,19-,20+,21-,26?/m0/s1",154699624,c1cc(c(cc1F)F)n1cc(c(=O)c2cc(c(nc12)N1C[C@H]2[C@@H](C1)[C@@H]2N)F)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O,,
"[(9Z,21E)-2,6,15,17-tetrahydroxy-16-(hydroxymethyl)-11-methoxy-3,7,12,14,18,22-hexamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate",HOAQIWMJVFVCSC-XHYMALBCSA-N,"InChI=1S/C51H64N4O14/c1-24(2)22-54-15-17-55(18-16-54)31-20-33(58)39-35(21-31)68-48-40(52-39)36-37-44(61)29(7)47-38(36)49(63)51(9,69-47)66-19-14-34(65-10)27(5)46(67-30(8)57)28(6)43(60)32(23-56)42(59)25(3)12-11-13-26(4)50(64)53-41(48)45(37)62/h11-14,19-21,24-25,27-28,32,34,42-43,46,56,58-61H,15-18,22-23H2,1-10H3,(H,53,64)/b12-11?,19-14-,26-13+",154699649,CC(C)CN1CCN(CC1)c1cc(c2c(c1)oc1c(c3c4c(c(C)c5c3C(=O)C(C)(O/C=C\C(C(C)C(C(C)C(C(CO)C(C(C)C=C/C=C(\C)/C(=Nc1c4=O)O)O)O)OC(=O)C)OC)O5)O)n2)O,,
"(10Z)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",HVLDACGFXJHOFG-OJZPPULMSA-N,"InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/b42-30+",154699660,CCC1C(C)(C(C(C)/C(=N/OCOCCOC)/C(C)CC(C)(C(C(C)C(C(C)C(=O)O1)OC1CC(C)(C(C(C)O1)O)OC)OC1C(C(CC(C)O1)NC)O)O)O)O,,
"1-cyano-2-(3,3-dimethylbutan-2-yl)-3-(1-hydroxypyridin-4-ylidene)guanidine",IJGFZWWPWOGNOQ-UHFFFAOYSA-N,"InChI=1S/C13H19N5O/c1-10(13(2,3)4)16-12(15-9-14)17-11-5-7-18(19)8-6-11/h5-8,10H,1-4H3,(H2,15,16,17)",64775,CC(C(C)(C)C)NC(=NC#N)Nc1ccn(=O)cc1,,
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-3-ium-6-amine,IYHNJXKCTUQIRU-UHFFFAOYSA-N,"InChI=1S/C21H27N5O2/c1-13(2)20-24-18-19(22)23-12-26(21(18)25-20)11-14-8-9-16(27-3)17(10-14)28-15-6-4-5-7-15/h8-10,12-13,15H,4-7,11,22H2,1-3H3",154699697,CC(C)c1nc2c(N)ncn(Cc3ccc(c(c3)OC3CCCC3)OC)c2n1,,
"[(9Z,21E)-2,15,17,32-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate",JPVHOBCIXKVRMK-ZCFOXJOFSA-N,"InChI=1S/C47H63N3O12/c1-23(2)21-50-17-15-47(16-18-50)48-37-31-20-32(53)24(3)12-11-13-30(22-51)40(55)26(5)39(54)27(6)43(61-29(8)52)25(4)33(59-10)14-19-60-46(9)45(58)36-34(38(37)49-47)35(42(31)57)41(56)28(7)44(36)62-46/h11-14,19,23,25-27,30,33,39-40,43,48,51,54-56H,15-18,20-22H2,1-10H3/b13-11?,19-14-,24-12+",154699715,CC(C)CN1CCC2(CC1)NC1=C3CC(=O)/C(=C/C=CC(CO)C(C(C)C(C(C)C(C(C)C(/C=C\OC4(C)C(=O)c5c(c(c(c(C)c5O4)O)C3=O)C1=N2)OC)OC(=O)C)O)O)/C,,
"[(9Z,21E)-2,15,17,18,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate",KUKGSXLXNCJNIP-FGGLYSIISA-N,"InChI=1S/C47H63N3O12/c1-23(2)22-50-18-16-47(17-19-50)48-36-30-21-31(52)24(3)13-12-15-45(9,58)43(56)28(7)38(53)26(5)41(61-29(8)51)25(4)32(59-11)14-20-60-46(10)44(57)35-33(37(36)49-47)34(40(30)55)39(54)27(6)42(35)62-46/h12-15,20,23,25-26,28,32,38,41,43,48,53-54,56,58H,16-19,21-22H2,1-11H3/b15-12?,20-14-,24-13+",154699751,CC(C)CN1CCC2(CC1)NC1=C3CC(=O)/C(=C/C=CC(C)(C(C(C)C(C(C)C(C(C)C(/C=C\OC4(C)C(=O)c5c(c(c(c(C)c5O4)O)C3=O)C1=N2)OC)OC(=O)C)O)O)O)/C,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(1E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3-dienyl]-2-methoxyphenoxy]oxane-2-carboxylic acid",KVELFAOSGXWONI-AIJAMMBCSA-N,"InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h4-6,8-13,22-25,27-28,30-33H,3,7H2,1-2H3,(H,34,35)/b8-4+,16-13-/t22-,23-,24+,25-,27?/m0/s1",154699753,COc1cc(CC/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)/O)ccc1O,,
"[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-oxoazanium",LKYJVYRLFKCEQX-GJZGRUSLSA-N,"InChI=1S/C20H26N6O10S2/c1-11-8-16(24-36-11)25-38(34,35)13-4-2-12(3-5-13)26(33)37-10-15(19(30)22-9-18(28)29)23-17(27)7-6-14(21)20(31)32/h2-5,8,14-15,26H,6-7,9-10,21H2,1H3,(H,22,30)(H,23,27)(H,24,25)(H,28,29)(H,31,32)/t14-,15-/m0/s1",154699767,Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)[N](=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"3-[[4-[2-[2-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxy-1H-benzimidazol-3-ium-4-carboxylic acid",LYKDYQVBGWTPMW-XOEMIVIESA-O,"InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-36(33-26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/p+1/t22-,23-,24+,25-,27?/m0/s1",154699779,CCOC1=[NH+]c2cccc(c2N1Cc1ccc(cc1)c1ccccc1c1nnn(C2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)n1)C(=O)O,,
"1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)butyl]imidazolidine-2,4-dione",MPNDCLYKZVILKH-PCLIKHOPSA-N,"InChI=1S/C23H28ClN5O4/c1-29(32)14-12-26(13-15-29)10-2-3-11-27-22(30)17-28(23(27)31)25-16-20-8-9-21(33-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+",154699799,CN1(=O)CCN(CCCCN2C(=O)CN(C2=O)/N=C/c2ccc(c3ccc(cc3)Cl)o2)CC1,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenoxy]oxane-2-carboxylic acid",NJXVQZJOUDIWTN-YDZKFMFESA-N,"InChI=1S/C27H32O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-13,22-25,27-28,30-33H,3-4,7-8H2,1-2H3,(H,34,35)/b16-13-/t22-,23-,24+,25-,27?/m0/s1",154699819,COc1cc(CC/C(=C/C(=O)CCc2ccc(c(c2)OC)OC2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)/O)ccc1O,,
2-[3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-ethylimino-7H-purin-8-yl]propan-2-ol,OSTFNEZNNFLHJP-UHFFFAOYSA-N,"InChI=1S/C23H31N5O3/c1-5-24-20-19-21(27-22(26-19)23(2,3)29)28(14-25-20)13-15-10-11-17(30-4)18(12-15)31-16-8-6-7-9-16/h10-12,14,16,24,29H,5-9,13H2,1-4H3",135469527,CCNc1c2c(nc(C(C)(C)O)n2)n(Cc2ccc(c(c2)OC2CCCC2)OC)cn1,,
acetyl-(dimethylamino)-oxoazanium,PSGCJVUPNYGRQA-UHFFFAOYSA-N,"InChI=1S/C4H10N2O2/c1-4(7)6(8)5(2)3/h6H,1-3H3",154699883,CC(=O)[N](=O)N(C)C,,
[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-[4-(4-aminophenyl)sulfonylphenyl]-oxoazanium,QVAUUWUVKOENDA-ROUUACIJSA-N,"InChI=1S/C22H27N5O9S2/c23-13-1-5-15(6-2-13)38(35,36)16-7-3-14(4-8-16)27(34)37-12-18(21(31)25-11-20(29)30)26-19(28)10-9-17(24)22(32)33/h1-8,17-18,27H,9-12,23-24H2,(H,25,31)(H,26,28)(H,29,30)(H,32,33)/t17-,18-/m0/s1",154699911,c1cc(ccc1N)S(=O)(=O)c1ccc(cc1)[N](=O)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O,,
"(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",RUFNZQDXYVOQPG-SBCOZZKKSA-N,"InChI=1S/C52H81NO14/c1-31-15-11-10-12-16-32(2)44(63-8)29-39-20-18-37(7)52(62,67-39)49(59)50(60)53-22-14-13-17-40(53)51(61)66-45(34(4)27-38-19-21-43(42(56)28-38)65-24-23-54)30-41(55)33(3)26-36(6)47(58)48(64-9)46(57)35(5)25-31/h10-12,15-16,26,31,33-35,37-40,42-45,47-48,54,56,58,62H,13-14,17-25,27-30H2,1-9H3/b12-10+,15-11+,32-16+,36-26-/t31-,33-,34-,35-,37-,38+,39+,40+,42-,43-,44+,45+,47-,48+,52-/m1/s1",154699934,C[C@@H]1/C=C/C=C/C=C(\C)/[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)\[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)O)OCCO)(O)O2)OC,,
"(9Z,21E)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione",RWEULXPDQXZYGN-GULGPRAJSA-N,"InChI=1S/C49H62N4O12/c1-23(2)22-52-15-17-53(18-16-52)30-20-31(54)37-33(21-30)64-46-38(50-37)34-35-43(58)29(8)45-36(34)47(60)49(9,65-45)63-19-14-32(62-10)26(5)41(56)28(7)42(57)27(6)40(55)24(3)12-11-13-25(4)48(61)51-39(46)44(35)59/h11-14,19-21,23-24,26-28,32,40-42,54-58H,15-18,22H2,1-10H3,(H,51,61)/b12-11?,19-14-,25-13+",154699936,CC(C)CN1CCN(CC1)c1cc(c2c(c1)oc1c(c3c4c(c(C)c5c3C(=O)C(C)(O/C=C\C(C(C)C(C(C)C(C(C)C(C(C)C=C/C=C(\C)/C(=Nc1c4=O)O)O)O)O)OC)O5)O)n2)O,,
4-hydroxy-7-methyl-12H-benzo[c]acridin-3-one,SOLQDOXZTZCSGW-UHFFFAOYSA-N,"InChI=1S/C18H13NO2/c1-10-11-4-2-3-5-15(11)19-17-12(10)6-7-14-13(17)8-9-16(20)18(14)21/h2-9,20-21H,1H3",154699962,Cc1c2ccccc2nc2c1ccc1c2ccc(c1O)O,,
"[(19Z,21Z)-2,11,15,17,32-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate",STVHLBMBJWXIRE-MDQZGSPOSA-N,"InChI=1S/C46H61N3O11/c1-22(2)21-49-17-15-46(16-18-49)47-36-30-20-32(52)23(3)12-11-13-24(4)38(53)26(6)39(54)27(7)42(59-29(9)50)25(5)31(51)14-19-58-45(10)44(57)35-33(37(36)48-46)34(41(30)56)40(55)28(8)43(35)60-45/h11-14,19,22,24-27,31,38-39,42,47,51,53-55H,15-18,20-21H2,1-10H3/b13-11-,19-14?,23-12-",154699971,CC(C)CN1CCC2(CC1)NC1=C3CC(=O)/C(=C\C=C/C(C)C(C(C)C(C(C)C(C(C)C(C=COC4(C)C(=O)c5c(c(c(c(C)c5O4)O)C3=O)C1=N2)O)OC(=O)C)O)O)/C,,
"[(Z)-[7-chloro-1-[2-(hydroxymethyl)benzoyl]-2,3-dihydroquinolin-4-ylidene]amino] hydrogen sulfate",UWLKENAFCQWAPV-XDJHFCHBSA-N,"InChI=1S/C17H15ClN2O6S/c18-12-5-6-14-15(19-26-27(23,24)25)7-8-20(16(14)9-12)17(22)13-4-2-1-3-11(13)10-21/h1-6,9,21H,7-8,10H2,(H,23,24,25)/b19-15+",154700006,c1ccc(c(c1)CO)C(=O)N1CC/C(=N\OS(=O)(=O)O)/c2ccc(cc12)Cl,,
"[(9Z,21E)-2,15,17,32-tetrahydroxy-16-(hydroxymethyl)-11-methoxy-3,7,12,14,18,22-hexamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate",VFTRXZUWLHALLQ-ZCFOXJOFSA-N,"InChI=1S/C47H63N3O12/c1-23(2)21-50-17-15-47(16-18-50)48-37-30-20-32(53)24(3)12-11-13-25(4)39(54)31(22-51)40(55)27(6)43(61-29(8)52)26(5)33(59-10)14-19-60-46(9)45(58)36-34(38(37)49-47)35(42(30)57)41(56)28(7)44(36)62-46/h11-14,19,23,25-27,31,33,39-40,43,48,51,54-56H,15-18,20-22H2,1-10H3/b13-11?,19-14-,24-12+",154700015,CC(C)CN1CCC2(CC1)NC1=C3CC(=O)/C(=C/C=CC(C)C(C(CO)C(C(C)C(C(C)C(/C=C\OC4(C)C(=O)c5c(c(c(c(C)c5O4)O)C3=O)C1=N2)OC)OC(=O)C)O)O)/C,,
"(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl]oxyoxane-2-carboxylic acid",YTIRWNSTJVSCRW-IESJKZRYSA-N,"InChI=1S/C25H35NO9/c1-13(2)15-8-10-16(11-9-15)22(30)26-17(12-14-6-4-3-5-7-14)24(33)35-25-20(29)18(27)19(28)21(34-25)23(31)32/h3-7,13,15-21,25,27-29H,8-12H2,1-2H3,(H,26,30)(H,31,32)/t15-,16-,17-,18+,19+,20-,21+,25?/m1/s1",102066185,CC(C)[C@@H]1CC[C@H](CC1)C(=N[C@H](Cc1ccccc1)C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O,,
"[(9Z,21Z)-2,6,15,17-tetrahydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate",ZWKUNLRPXMGPQY-WLZSAQFMSA-N,"InChI=1S/C51H64N4O14/c1-24(2)22-54-15-17-55(18-16-54)32-20-33(58)39-35(21-32)68-48-40(52-39)36-37-44(61)29(7)47-38(36)49(63)51(9,69-47)66-19-14-34(65-10)26(4)46(67-30(8)57)28(6)43(60)27(5)42(59)25(3)12-11-13-31(23-56)50(64)53-41(48)45(37)62/h11-14,19-21,24-28,34,42-43,46,56,58-61H,15-18,22-23H2,1-10H3,(H,53,64)/b12-11?,19-14-,31-13-",154700155,CC(C)CN1CCN(CC1)c1cc(c2c(c1)oc1c(c3c4c(c(C)c5c3C(=O)C(C)(O/C=C\C(C(C)C(C(C)C(C(C)C(C(C)C=C/C=C(/CO)\C(=Nc1c4=O)O)O)O)OC(=O)C)OC)O5)O)n2)O,,