name,formula,SMILES,InChI,InChIKey,ExactMass
Donepezil,C24H29NO3,COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,"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",ADEBPBSSDYVVLD-UHFFFAOYSA-N,379.2147438
beta-Peptide,C75H112N14O23S2,CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N,"InChI=1S/C75H112N14O23S2/c1-39(2)29-52(81-63(99)48(77)35-61(95)96)67(103)84-56(33-43-14-20-46(93)21-15-43)70(106)85-55(32-42-12-18-45(92)19-13-42)69(105)82-53(30-40(3)4)66(102)78-50(25-28-114-8)65(101)87-58(36-62(97)98)72(108)83-54(31-41(5)6)68(104)88-60(38-91)74(110)86-57(34-44-16-22-47(94)23-17-44)71(107)89-59(37-90)73(109)79-49(24-27-113-7)64(100)80-51(75(111)112)11-9-10-26-76/h12-23,39-41,48-60,90-94H,9-11,24-38,76-77H2,1-8H3,(H,78,102)(H,79,109)(H,80,100)(H,81,99)(H,82,105)(H,83,108)(H,84,103)(H,85,106)(H,86,110)(H,87,101)(H,88,104)(H,89,107)(H,95,96)(H,97,98)(H,111,112)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1",YNCISYYDXFNRBN-BLSIRIBZSA-N,1640.746618
H-DL-Asp-DL-Leu-DL-Tyr-DL-Tyr-DL-Leu-DL-Met-DL-Asp-DL-Leu-DL-Ser-DL-Tyr-DL-Ser-DL-Met-DL-Lys-OH,C75H112N14O23S2,CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N,"InChI=1S/C75H112N14O23S2/c1-39(2)29-52(81-63(99)48(77)35-61(95)96)67(103)84-56(33-43-14-20-46(93)21-15-43)70(106)85-55(32-42-12-18-45(92)19-13-42)69(105)82-53(30-40(3)4)66(102)78-50(25-28-114-8)65(101)87-58(36-62(97)98)72(108)83-54(31-41(5)6)68(104)88-60(38-91)74(110)86-57(34-44-16-22-47(94)23-17-44)71(107)89-59(37-90)73(109)79-49(24-27-113-7)64(100)80-51(75(111)112)11-9-10-26-76/h12-23,39-41,48-60,90-94H,9-11,24-38,76-77H2,1-8H3,(H,78,102)(H,79,109)(H,80,100)(H,81,99)(H,82,105)(H,83,108)(H,84,103)(H,85,106)(H,86,110)(H,87,101)(H,88,104)(H,89,107)(H,95,96)(H,97,98)(H,111,112)",YNCISYYDXFNRBN-UHFFFAOYSA-N,1640.746618
Acetylcholine,C7H16NO2,CC(=O)OCC[N+](C)(C)C,"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",OIPILFWXSMYKGL-UHFFFAOYSA-N,146.1181038
Memantine,C12H21N,CC12CC3CC(C1)(CC(C3)(C2)N)C,"InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3",BUGYDGFZZOZRHP-UHFFFAOYSA-N,179.1673997
Glutamic acid,C5H9NO4,C(CC(=O)O)[C@@H](C(=O)O)N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",WHUUTDBJXJRKMK-VKHMYHEASA-N,147.0531578
D-Glucose,C6H12O6,C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK-GASJEMHNSA-N,180.0633881
D-glutamic acid,C5H9NO4,C(CC(=O)O)[C@H](C(=O)O)N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",WHUUTDBJXJRKMK-GSVOUGTGSA-N,147.0531578
DL-Glutamic acid,C5H9NO4,C(CC(=O)O)C(C(=O)O)N,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",WHUUTDBJXJRKMK-UHFFFAOYSA-N,147.0531578
Cholesterol,C27H46O,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",HVYWMOMLDIMFJA-DPAQBDIFSA-N,386.3548661
Rivastigmine,C14H22N2O2,CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1",XSVMFMHYUFZWBK-NSHDSACASA-N,250.1681279
Galantamine,C17H21NO3,CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,"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",ASUTZQLVASHGKV-JDFRZJQESA-N,287.1521435
(N-methyl-(11c))2-(4'-methylaminophenyl)-6-hydroxybenzothiazole,C14H12N2OS,[11CH3]NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O,"InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1",ZQAQXZBSGZUUNL-BJUDXGSMSA-N,255.0784668
Tacrine,C13H14N2,C1CCC2=NC3=CC=CC=C3C(=C2C1)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)",YLJREFDVOIBQDA-UHFFFAOYSA-N,198.1156985
N-methyl-D-aspartic acid,C5H9NO4,CN[C@H](CC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1",HOKKHZGPKSLGJE-GSVOUGTGSA-N,147.0531578
"2-[4-(Dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium",C17H19N2S,CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C,"InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1",FXEKRIDRIFBJOR-UHFFFAOYSA-N,283.1268948
Glutathione,C10H17N3O6S,C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",RWSXRVCMGQZWBV-WDSKDSINSA-N,307.0838064
Scopalamine,C17H21NO4,CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+",STECJAGHUSJQJN-QBMZJCKTSA-N,303.1470582
(-)-Scopolamine,C17H21NO4,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",STECJAGHUSJQJN-UHFFFAOYSA-N,303.1470582
"6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate",C17H21NO4,CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16+",STECJAGHUSJQJN-YOHVKPHQSA-N,303.1470582
CID 452977,C17H21NO4,CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13+,14+,15-,16+/m1/s1",STECJAGHUSJQJN-YXPYLGEYSA-N,303.1470582
Transderm scop (TN),C17H21NO4,CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15?,16?/m1/s1",STECJAGHUSJQJN-MKXJHAPZSA-N,303.1470582
Lopac-S-1875,C17H21NO4,CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16-/m0/s1",STECJAGHUSJQJN-UQTPLXADSA-N,303.1470582
Sdccgsbi-0051046.P002,C17H21NO4,CN1C2CC(CC1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1",STECJAGHUSJQJN-PMFPHFEJSA-N,303.1470582
Isoptpo Hyoscine,C17H21NO4,CN1[C@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1",STECJAGHUSJQJN-YXMSTPNBSA-N,303.1470582
"[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate",C17H21NO4,CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m1/s1",STECJAGHUSJQJN-XSZHVHBUSA-N,303.1470582
"[(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate",C17H21NO4,CN1[C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16+/m1/s1",STECJAGHUSJQJN-SFSMXDMGSA-N,303.1470582
"[(4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate",C17H21NO4,CN1C2CC(CC1C3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16?/m1/s1",STECJAGHUSJQJN-BAPHQMLMSA-N,303.1470582
"[(2R,4S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate",C17H21NO4,CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m0/s1",STECJAGHUSJQJN-XUDOQVRBSA-N,303.1470582
Scopolamine,C17H21NO4,CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",STECJAGHUSJQJN-USLFZFAMSA-N,303.1470582
Glycogen,C24H42O21,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,"InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",BYSGBSNPRWKUQH-UJDJLXLFSA-N,666.2218583
Adenosine-5'-triphosphate,C10H16N5O13P3,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",ZKHQWZAMYRWXGA-KQYNXXCUSA-N,506.9957466
Estradiol,C18H24O2,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,"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",VOXZDWNPVJITMN-ZBRFXRBCSA-N,272.17763
Melatonin,C13H16N2O2,CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,"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)",DRLFMBDRBRZALE-UHFFFAOYSA-N,232.1211778
Dopamine,C8H11NO2,C1=CC(=C(C=C1CCN)O)O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",VYFYYTLLBUKUHU-UHFFFAOYSA-N,153.0789786
Serotonin,C10H12N2O,C1=CC2=C(C=C1O)C(=CN2)CCN,"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",QZAYGJVTTNCVMB-UHFFFAOYSA-N,176.094963
florbetapir (18F),C20H25FN2O3,CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F],"InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1",YNDIAUKFXKEXSV-CRYLGTRXSA-N,359.187455
L-Homocysteine,C4H9NO2S,C(CS)[C@@H](C(=O)O)N,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",FFFHZYDWPBMWHY-VKHMYHEASA-N,135.0353997
Curcumin,C21H20O6,COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,"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+",VFLDPWHFBUODDF-FCXRPNKRSA-N,368.1259884
Florbetapir,C20H25FN2O3,CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCCF,"InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+",YNDIAUKFXKEXSV-NSCUHMNNSA-N,360.1849208
Lipopolysaccharide,C205H366N3O117P5,CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O,"InChI=1S/C205H366N3O117P5/c1-10-16-22-28-34-40-42-43-45-50-55-61-67-73-109-130(101-326(269,270)271)292-127(147(245)164(109)302-135(235)78-106(222)70-64-58-52-46-36-30-24-18-12-3)98-283-186-138(208-132(232)79-107(71-65-59-53-47-37-31-25-19-13-4)290-133(233)74-68-62-56-49-39-33-27-21-15-6)173(303-136(236)80-108(72-66-60-54-48-38-32-26-20-14-5)291-134(234)75-69-63-57-51-44-41-35-29-23-17-11-2)172(322-327(272,273)274)129(301-186)100-286-203(199(262)263)84-119(318-205(201(266)267)83-118(144(242)166(320-205)114(227)86-210)317-204(200(264)265)82-112(225)139(237)165(319-204)113(226)85-209)171(169(321-203)116(229)88-212)308-194-161(259)178(182(167(305-194)115(228)87-211)324-330(280,281)325-329(278,279)287-77-76-206)313-195-160(258)177(181(323-328(275,276)277)168(306-195)117(230)97-282-188-162(260)184(261)202(268,102-285-188)131(231)96-220)312-193-159(257)175(148(246)128(300-193)99-284-189-154(252)150(248)141(239)121(90-214)294-189)310-196-179(152(250)143(241)123(92-216)297-196)315-197-180(314-187-137(207-105(9)221)149(247)140(238)120(89-213)293-187)157(255)170(126(95-219)299-197)307-192-158(256)174(145(243)124(93-217)296-192)309-190-156(254)153(251)163(104(8)289-190)304-198-183(316-191-155(253)151(249)142(240)122(91-215)295-191)176(146(244)125(94-218)298-198)311-185-111(224)81-110(223)103(7)288-185/h103-104,106-131,137-198,209-220,222-231,237-261,268H,10-102,206H2,1-9H3,(H,207,221)(H,208,232)(H,262,263)(H,264,265)(H,266,267)(H,278,279)(H,280,281)(H2,269,270,271)(H2,272,273,274)(H2,275,276,277)/t103?,104-,106?,107?,108?,109?,110+,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130+,131?,137-,138-,139+,140+,141-,142-,143-,144+,145-,146+,147+,148+,149?,150?,151?,152?,153?,154?,155?,156+,157?,158?,159?,160+,161+,162+,163?,164+,165?,166?,167?,168?,169?,170+,171+,172+,173?,174?,175?,176?,177?,178?,179?,180?,181+,182+,183?,184?,185+,186+,187+,188-,189-,190?,191+,192+,193+,194-,195+,196+,197+,198+,202-,203+,204+,205+/m0/s1",YPXVSQSYDIMPDZ-AUUHBOKRSA-N,4899.153714
Retinal,C20H28O,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,"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+",NCYCYZXNIZJOKI-OVSJKPMPSA-N,284.2140155
Fludeoxyglucose F 18,C6H11FO5,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[18F])O)O)O,"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1",ZCXUVYAZINUVJD-AHXZWLDOSA-N,181.061586
"3,3'-(Biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)",C32H24N6O6S2,C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O,"InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)",HFHIDKQMGIGARX-UHFFFAOYSA-N,652.1198749
L-threonine,C4H9NO3,C[C@H]([C@@H](C(=O)O)N)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",AYFVYJQAPQTCCC-GBXIJSLDSA-N,119.0582431
2-Deoxy-2-fluoro-D-glucose,C6H11FO5,C([C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O)O,"InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1",AOYNUTHNTBLRMT-SLPGGIOYSA-N,182.0590516
Malonaldehyde,C3H4O2,C(C=O)C=O,"InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2",WSMYVTOQOOLQHP-UHFFFAOYSA-N,72.02112937
Ethanol,C2H6O,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",LFQSCWFLJHTTHZ-UHFFFAOYSA-N,46.04186481
gamma-Aminobutyric acid,C4H9NO2,C(CC(=O)O)CN,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",BTCSSZJGUNDROE-UHFFFAOYSA-N,103.0633285
Tyrosine,C9H11NO3,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",OUYCCCASQSFEME-QMMMGPOBSA-N,181.0738932
Streptozotocin;U 9889,C8H15N3O7,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)",ZSJLQEPLLKMAKR-UHFFFAOYSA-N,265.0909998
Streptozotocin,C8H15N3O7,CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1",ZSJLQEPLLKMAKR-YDEIVXIUSA-N,265.0909998
"1-methyl-1-nitroso-3-[(2S,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",C8H15N3O7,CN(C(=O)NC1[C@@H]([C@@H](C(O[C@@H]1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3?,4?,5-,6+,7+/m1/s1",ZSJLQEPLLKMAKR-FEQHFJGESA-N,265.0909998
beta-Streptozocin,C8H15N3O7,CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1",ZSJLQEPLLKMAKR-NYMZXIIRSA-N,265.0909998
Streptozocin,C8H15N3O7,CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1",ZSJLQEPLLKMAKR-GKHCUFPYSA-N,265.0909998
Choline,C5H14NO,C[N+](C)(C)CCO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",OEYIOHPDSNJKLS-UHFFFAOYSA-N,104.1075391
Vitamin E,C29H50O2,CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",GVJHHUAWPYXKBD-IEOSBIPESA-N,430.3810808
CID 6420074,C8H15N3O7,CN(C(=O)N[C@H]1[C@@H]([C@@H](C(OC1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3?,4-,5+,6-,7?/m0/s1",ZSJLQEPLLKMAKR-BLYWCMIRSA-N,265.0909998
"1-methyl-1-nitroso-3-[(2R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",C8H15N3O7,CN(C(=O)NC1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4?,5-,6-,7-/m1/s1",ZSJLQEPLLKMAKR-UHEPRFFZSA-N,265.0909998
Glutamine,C5H10N2O3,C(CC(=O)N)[C@@H](C(=O)O)N,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",ZDXPYRJPNDTMRX-VKHMYHEASA-N,146.0691422
Serine,C3H7NO3,C([C@@H](C(=O)O)N)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",MTCFGRXMJLQNBG-REOHCLBHSA-N,105.0425931
Nicotine,C10H14N2,CN1CCC[C@H]1C2=CN=CC=C2,"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",SNICXCGAKADSCV-JTQLQIEISA-N,162.1156985
Levobunolol,C17H25NO3,CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O,"InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1",IXHBTMCLRNMKHZ-LBPRGKRZSA-N,291.1834437
Norepinephrine,C8H11NO3,C1=CC(=C(C=C1[C@H](CN)O)O)O,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",SFLSHLFXELFNJZ-QMMMGPOBSA-N,169.0738932
Folic acid,C19H19N7O6,C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",OVBPIULPVIDEAO-LBPRGKRZSA-N,441.1396814
Docosahexaenoic acid,C22H32O2,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",MBMBGCFOFBJSGT-KUBAVDMBSA-N,328.2402303
Cysteine,C3H7NO2S,C([C@@H](C(=O)O)N)S,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",XUJNEKJLAYXESH-REOHCLBHSA-N,121.0197496
Methionine,C5H11NO2S,CSCC[C@@H](C(=O)O)N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",FFEARJCKVFRZRR-BYPYZUCNSA-N,149.0510498
alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,C7H10N2O4,CC1=C(C(=O)NO1)CC(C(=O)O)N,"InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)",UUDAMDVQRQNNHZ-UHFFFAOYSA-N,186.0640568
Resveratrol,C14H12O3,C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,"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+",LUKBXSAWLPMMSZ-OWOJBTEDSA-N,228.0786442
Aspartic acid,C4H7NO4,C([C@@H](C(=O)O)N)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",CKLJMWTZIZZHCS-REOHCLBHSA-N,133.0375077
Physostigmine,C15H21N3O2,C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",PIJVFDBKTWXHHD-HIFRSBDPSA-N,275.1633769
Huperzine-A,C15H18N2O,CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)",ZRJBHWIHUMBLCN-UHFFFAOYSA-N,242.1419132
Lysine,C6H14N2O2,C(CCN)C[C@@H](C(=O)O)N,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",KDXKERNSBIXSRK-YFKPBYRVSA-N,146.1055277
Fordine,C15H18N2O,C/C=C/1\C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+",ZRJBHWIHUMBLCN-QDEBKDIKSA-N,242.1419132
Cyclic AMP,C10H12N5O6P,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",IVOMOUWHDPKRLL-KQYNXXCUSA-N,329.0525201
"(1R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",C15H18N2O,C/C=C/1\C2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1",ZRJBHWIHUMBLCN-JYXJEATCSA-N,242.1419132
Huperzine A,C15H18N2O,C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1",ZRJBHWIHUMBLCN-YQEJDHNASA-N,242.1419132
Selagine,C15H18N2O,CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1",ZRJBHWIHUMBLCN-ZUZCIYMTSA-N,242.1419132
(-)-Selagine,C15H18N2O,C/C=C\1/[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1",ZRJBHWIHUMBLCN-SEQYCRGISA-N,242.1419132
"(1R,9S,13Z)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",C15H18N2O,C/C=C\1/[C@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15-/m1/s1",ZRJBHWIHUMBLCN-HNWKQCISSA-N,242.1419132
L-huperzine A,C15H18N2O,C/C=C/1\[C@@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1",ZRJBHWIHUMBLCN-HZRLMBICSA-N,242.1419132
Tryptophan,C11H12N2O2,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",QIVBCDIJIAJPQS-VIFPVBQESA-N,204.0898776
(+/-)-Huperzine A,C15H18N2O,CC=C1[C@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m1/s1",ZRJBHWIHUMBLCN-BMIGLBTASA-N,242.1419132
protoporphyrin IX,C34H34N4O4,CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C,"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)",ZCFFYALKHPIRKJ-UHFFFAOYSA-N,562.2580056
"(11E)-5alpha-Amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-5,9beta-methanocycloocta[b]pyridin-2(1H)-one",C15H18N2O,C/C=C/1\[C@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m1/s1",ZRJBHWIHUMBLCN-JRYCNTDSSA-N,242.1419132
"(1R)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",C15H18N2O,CC=C1C2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10?,15-/m1/s1",ZRJBHWIHUMBLCN-GENIYJEYSA-N,242.1419132
Butyric acid,C4H8O2,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",FERIUCNNQQJTOY-UHFFFAOYSA-N,88.05242949
Sirolimus,C51H79NO13,C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,"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",QFJCIRLUMZQUOT-HPLJOQBZSA-N,913.5551416
Proline,C5H9NO2,C1C[C@H](NC1)C(=O)O,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",ONIBWKKTOPOVIA-BYPYZUCNSA-N,115.0633285
Carbon,C,[C],InChI=1S/C,OKTJSMMVPCPJKN-UHFFFAOYSA-N,12
Florbetaben F-18,C21H26FNO3,CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCOCCOCC[18F],"InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1",NCWZOASIUQVOFA-FWZJPQCDSA-N,358.192206
Piracetam,C6H10N2O2,C1CC(=O)N(C1)CC(=O)N,"InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)",GMZVRMREEHBGGF-UHFFFAOYSA-N,142.0742276
Arginine,C6H14N4O2,C(C[C@@H](C(=O)O)N)CN=C(N)N,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",ODKSFYDXXFIFQN-BYPYZUCNSA-N,174.1116757
Glycine,C2H5NO2,C(C(=O)O)N,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",DHMQDGOQFOQNFH-UHFFFAOYSA-N,75.0320284
"7-(6-Fluoropyridin-3-yl)-5h-pyrido[4,3-b]indole",C16H10FN3,C1=CC2=C(C=C1C3=CN=C(C=C3)F)NC4=C2C=NC=C4,"InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H",GETAAWDSFUCLBS-UHFFFAOYSA-N,263.0858755
Ascorbic acid,C6H8O6,C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,"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",CIWBSHSKHKDKBQ-JLAZNSOCSA-N,176.032088
4-Hydroxynonenal,C9H16O2,CCCCCC(/C=C/C=O)O,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+",JVJFIQYAHPMBBX-FNORWQNLSA-N,156.1150297
D-Methionine,C5H11NO2S,CSCC[C@H](C(=O)O)N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",FFEARJCKVFRZRR-SCSAIBSYSA-N,149.0510498
DL-Methionine,C5H11NO2S,CSCCC(C(=O)O)N,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",FFEARJCKVFRZRR-UHFFFAOYSA-N,149.0510498
Somatostatin acetate,C76H104N18O19S2,CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)",NHXLMOGPVYXJNR-UHFFFAOYSA-N,1636.716656
Somatostatin,C76H104N18O19S2,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1",NHXLMOGPVYXJNR-ATOGVRKGSA-N,1636.716656
H-Ala-Gly-Cys(1)-Lys-Asn-Phe-Phe-Trp-Lys-xiThr-Phe-xiThr-Ser-Cys(1)-OH,C76H104N18O19S2,C[C@@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCCCN)C(C)O)CC6=CC=CC=C6)C(C)O)CO)C(=O)O)N,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1",NHXLMOGPVYXJNR-UYURUMNQSA-N,1636.716656
H-Ala-Gly-Cys(1)-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-DL-Ser-Cys(1)-OH,C76H104N18O19S2,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57?,58-,59-,62-,63-/m0/s1",NHXLMOGPVYXJNR-FQSIDJEASA-N,1636.716656
Somatostatin-14,C76H104N18O19S2,C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50+,51-,52+,53-,54-,55+,56-,57-,58+,59-,62+,63+/m0/s1",NHXLMOGPVYXJNR-FMGBKAQLSA-N,1636.716656
SRIF-D-Trp8,C76H104N18O19S2,C[C@H]([C@H]1C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)C(C)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)O,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43+,50-,51+,52-,53+,54+,55-,56+,57+,58-,59+,62-,63-/m0/s1",NHXLMOGPVYXJNR-HVEUVEBASA-N,1636.716656
Equilin sulfate,C18H20O5S,C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)[C@@H]1CCC2=O,"InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22)/t14-,16+,18+/m1/s1",YJBYRYVLFAUXBJ-HFTRVMKXSA-N,348.1031449
Sucrose,C12H22O11,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",CZMRCDWAGMRECN-UGDNZRGBSA-N,342.1162115
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-RDQYIQGDSA-N,1271.646782
Arachidonic acid,C20H32O2,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,"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-",YZXBAPSDXZZRGB-DOFZRALJSA-N,304.2402303
Inositol,C6H12O6,C1(C(C(C(C(C1O)O)O)O)O)O,InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H,CDAISMWEOUEBRE-UHFFFAOYSA-N,180.0633881
N-Acetyl-L-aspartic acid,C6H9NO5,CC(=O)N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",OTCCIMWXFLJLIA-BYPYZUCNSA-N,175.0480724
Levodopa,C9H11NO4,C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",WTDRDQBEARUVNC-LURJTMIESA-N,197.0688078
"2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",C44H68O13,CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)",QNDVLZJODHBUFM-UHFFFAOYSA-N,804.4659922
Okadaic acid,C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-WFXQOWMNSA-N,804.4659922
"9,10-Deepithio-9,10-didehydroacanthifolicin",C44H68O13,CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+",QNDVLZJODHBUFM-MDZDMXLPSA-N,804.4659922
"1, Acanthifolicin deriv.",C44H68O13,CC1CC[C@]2(CCCCO2)OC1[C@@H](C)CC(C3C(=C)[C@H](C4[C@H](O3)CCC5(O4)CCC(O5)/C=C/[C@@H](C)C6CC(=CC7(O6)C(CC[C@H](O7)C[C@@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27?,28+,30?,31+,32?,33-,34?,35?,36-,37?,38?,39?,41+,42+,43?,44?/m1/s1",QNDVLZJODHBUFM-IHRYTRHCSA-N,804.4659922
Unii-1W21G5Q4N2,C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)C(CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35?,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-OJJKZNIHSA-N,804.4659922
"(2R)-3-[(6R)-2-[(E,2R)-4-[(2'R,8aR)-4-hydroxy-2-[(3S)-1-hydroxy-3-[(2S,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,CC1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)CC(C3C(=C)C(C4[C@H](O3)CCC5(O4)CC[C@@H](O5)/C=C/[C@@H](C)C6CC(=C[C@@]7(O6)C(CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27?,28+,30+,31?,32?,33-,34?,35?,36?,37+,38?,39?,41-,42+,43?,44-/m1/s1",QNDVLZJODHBUFM-PDJKBHKBSA-N,804.4659922
"(2R)-3-[(2S,8S,11R)-2-[(E,2R)-4-[(2S,4R,4aS,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,C[C@@H]1CCC2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CCC5(O4)CCC(O5)/C=C/[C@@H](C)[C@@H]6CC(=CC7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30?,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42?,43?,44?/m1/s1",QNDVLZJODHBUFM-XDUMHPPISA-N,804.4659922
CID 6917781,C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-FCXWGWLASA-N,804.4659922
CID 11953808,C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-AAWJMCDUSA-N,804.4659922
"(2R)-2-hydroxy-3-[(2S,6R,8S)-11-hydroxy-2-[(E,2R)-4-[(2S,2'S,4R,6R)-4-hydroxy-2-[(3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)CC([C@@H]3C(=C)[C@H](C4C(O3)CC[C@]5(O4)CC[C@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)C(CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32?,33?,34+,35?,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-JMZROUCHSA-N,804.4659922
"(2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4aS,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,CC1CCC2(CCCCO2)O[C@@H]1C(C)CC([C@@H]3C(=C)C([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/C(C)[C@@H]6CC(=CC7(O6)C(CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26?,27?,28?,30-,31-,32?,33+,34-,35?,36?,37-,38-,39+,41+,42?,43+,44?/m0/s1",QNDVLZJODHBUFM-XWTBPNGVSA-N,804.4659922
"(2R)-3-[(2R,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6S,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,41-,42+,43+,44-/m1/s1",QNDVLZJODHBUFM-WUXSEAQRSA-N,804.4659922
"(2R)-3-[(2S,6R,8S,11R)-2-[(2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)C=C[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-JGAYSDMHSA-N,804.4659922
"(2R)-2-hydroxy-3-[(2R,6R,11R)-11-hydroxy-2-[(E,2R)-4-[(2'R,4R,6S)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H](C3C(=C)[C@H](C4C(O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=C[C@@]7(O6)[C@@H](CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31?,32+,33?,34-,35-,36-,37+,38?,39?,41-,42+,43+,44-/m1/s1",QNDVLZJODHBUFM-QRJUTTKYSA-N,804.4659922
"(2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4C(O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33?,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-YGYKFGTFSA-N,804.4659922
"(2R)-2-hydroxy-3-[(2R,11R)-11-hydroxy-2-[(E,2R)-4-[(2'R,4R,6S)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H](C3C(=C)[C@H](C4C(O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=CC7(O6)[C@@H](CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31?,32+,33?,34-,35-,36-,37+,38?,39?,41-,42+,43+,44?/m1/s1",QNDVLZJODHBUFM-RCOYCVEHSA-N,804.4659922
"(2R)-3-[(2S,6R,8S,11R)-2-[(E)-4-[(2R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@H]1[C@@H](C)C[C@@H]([C@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CCC(O5)/C=C/C(C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26?,27-,28+,30?,31+,32+,33-,34+,35-,36-,37-,38-,39-,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-ZJOMISMMSA-N,804.4659922
"(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2R,2'R,4R,4aS,6S,8aS)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@H]3C(=C)[C@H]([C@H]4[C@@H](O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33+,34+,35-,36-,37+,38-,39-,41-,42+,43+,44-/m1/s1",QNDVLZJODHBUFM-LZXLXKFYSA-N,804.4659922
"(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",C44H68O13,C[C@@H]1CC[C@@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42-,43-,44-/m1/s1",QNDVLZJODHBUFM-GDDXNKLMSA-N,804.4659922
"(2R)-2-hydroxy-3-[(6R)-11-hydroxy-2-[4-[(6R)-4-hydroxy-2-[1-hydroxy-3-[(6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",C44H68O13,CC1CC[C@]2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CC[C@]5(O4)CCC(O5)C=CC(C)C6CC(=C[C@@]7(O6)C(CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/t26?,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41-,42+,43-,44-/m1/s1",QNDVLZJODHBUFM-GENFQYJNSA-N,804.4659922
Valine,C5H11NO2,CC(C)[C@@H](C(=O)O)N,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",KZSNJWFQEVHDMF-BYPYZUCNSA-N,117.0789786
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,5Z,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32-,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-OUEIQRPQSA-N,1271.646782
D-Galactose,C6H12O6,C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1",WQZGKKKJIJFFOK-SVZMEOIVSA-N,180.0633881
Kainic acid,C10H15NO4,CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,"InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1",VLSMHEGGTFMBBZ-OOZYFLPDSA-N,213.100108
Hydrocortisone,C21H30O5,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O,"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-/m0/s1",JYGXADMDTFJGBT-VWUMJDOOSA-N,362.2093241
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](/C(=C/C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-FMWCMCMSSA-N,1271.646782
"[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-",NEZOEVMZBDYNHZ-PCSMNQRKSA-N,1271.646782
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](/C(=C/C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-DAVBMLTBSA-N,1271.646782
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-RQJMMSBLSA-N,1271.646782
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3S,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59+,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-BLJQKJQMSA-N,1271.646782
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59-,60-,61-,62-/m0/s1",NEZOEVMZBDYNHZ-CYERVDNRSA-N,1271.646782
Peptide T,C35H55N9O16,C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O,"InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24-,25-,26-,27-/m0/s1",IWHCAJPPWOMXNW-LYKMMFCUSA-N,857.3766767
"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)",NEZOEVMZBDYNHZ-UHFFFAOYSA-N,1271.646782
"[(2R,3R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(2S,12R,18R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C([C@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4([C@@H](C5C6([C@](C(C(=N6)C(=C7C([C@H](C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31?,34-,35?,36?,37+,41+,52?,53-,56?,57-,59?,60?,61+,62?/m0/s1",NEZOEVMZBDYNHZ-VMFZUPJNSA-N,1271.646782
"[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57?,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-JZTNDRMVSA-N,1271.646782
"[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57?,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-IOQAJDGYSA-N,1271.646782
"[(2R,3S,4S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17R,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36+,37+,41-,52+,53-,56-,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-CXCYXKACSA-N,1271.646782
"[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32-,55-33-/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-/m0/s1",NEZOEVMZBDYNHZ-MOQRMXIBSA-N,1271.646782
"[(2S,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37+,41+,52-,53-,56+,57+,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-KKXQIDTOSA-N,1271.646782
"[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,13S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4(C(C5[C@]6([C@@](C(C(=N6)C(=C7[C@@](C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31?,34?,35?,36?,37?,41?,52?,53?,56?,57?,59-,60+,61+,62+/m1/s1",NEZOEVMZBDYNHZ-HSBVYWCYSA-N,1271.646782
"[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",C62H90N13O14P,CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41?,52?,53?,56?,57?,59+,60-,61-,62-/m0/s1",NEZOEVMZBDYNHZ-QAEZXAOSSA-N,1271.646782
Nicotinamide adenine dinucleotide,C21H28N7O14P2,C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",BAWFJGJZGIEFAR-NNYOXOHSSA-O,664.1169476
Selegiline,C13H17N,C[C@H](CC1=CC=CC=C1)N(C)CC#C,"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",MEZLKOACVSPNER-GFCCVEGCSA-N,187.1360995
Quercetin,C15H10O7,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,"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",REFJWTPEDVJJIY-UHFFFAOYSA-N,302.0426527
Histidine,C6H9N3O2,C1=C(NC=N1)C[C@@H](C(=O)O)N,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",HNDVDQJCIGZPNO-YFKPBYRVSA-N,155.0694765
Formaldehyde,CH2O,C=O,InChI=1S/CH2O/c1-2/h1H2,WSFSSNUMVMOOMR-UHFFFAOYSA-N,30.01056468
Creatine,C4H9N3O2,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",CVSVTCORWBXHQV-UHFFFAOYSA-N,131.0694765
(-)-Epigallocatechin gallate,C22H18O11,C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,"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",WMBWREPUVVBILR-WIYYLYMNSA-N,458.0849114
Hex-2-ulofuranosyl hexopyranoside,C12H22O11,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2",CZMRCDWAGMRECN-UHFFFAOYSA-N,342.1162115
Sugar,C12H22O11,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5?,6-,7?,8+,9-,10?,11-,12?/m1/s1",CZMRCDWAGMRECN-GCGUNJLOSA-N,342.1162115
L-Pyroglutamic acid,C5H7NO3,C1CC(=O)N[C@@H]1C(=O)O,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",ODHCTXKNWHHXJC-VKHMYHEASA-N,129.0425931
Suleparoid,C14H25NO21S3,CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)O)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O,"InChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1",AUQASCCBXZRMEG-RHKLHVFKSA-N,639.0081203
flortaucipir (18F),C16H10FN3,C1=CC2=C(C=C1C3=CN=C(C=C3)[18F])NC4=C2C=NC=C4,"InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H/i17-1",GETAAWDSFUCLBS-SJPDSGJFSA-N,262.08841
Acrylamide,C3H5NO,C=CC(=O)N,"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",HRPVXLWXLXDGHG-UHFFFAOYSA-N,71.03711378
Flutemetamol F-18,C14H11FN2OS,CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)[18F],"InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1",VVECGOCJFKTUAX-HUYCHCPVSA-N,273.060146
Risperidone,C23H27FN4O2,CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,"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",RAPZEAPATHNIPO-UHFFFAOYSA-N,410.2118043
Alanine,C3H7NO2,C[C@@H](C(=O)O)N,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",QNAYBMKLOCPYGJ-REOHCLBHSA-N,89.04767847
Dodecyl sulfate,C12H26O4S,CCCCCCCCCCCCOS(=O)(=O)O,"InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)",MOTZDAYCYVMXPC-UHFFFAOYSA-N,266.1551805
Dizocilpine,C16H15N,C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1",LBOJYSIDWZQNJS-CVEARBPZSA-N,221.1204495
Testosterone,C19H28O2,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C,"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",MUMGGOZAMZWBJJ-DYKIIFRCSA-N,288.2089301
Dinoprostone,C20H32O5,CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1",XEYBRNLFEZDVAW-ARSRFYASSA-N,352.2249741
Acetyl radical,C2H3O,C[C]=O,InChI=1S/C2H3O/c1-2-3/h1H3,TUCNEACPLKLKNU-UHFFFAOYSA-N,43.01838972
Kynurenine,C10H12N2O3,C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)",YGPSJZOEDVAXAB-UHFFFAOYSA-N,208.0847923
Formic acid,CH2O2,C(=O)O,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",BDAGIHXWWSANSR-UHFFFAOYSA-N,46.0054793
Clioquinol,C9H5ClINO,C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",QCDFBFJGMNKBDO-UHFFFAOYSA-N,304.91044
Methanol,CH4O,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",OKKJLVBELUTLKV-UHFFFAOYSA-N,32.02621475
Caffeine,C8H10N4O2,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,194.0803756
Amyloid beta-peptide(25-35),C45H81N13O14S,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CN,"InChI=1S/C45H81N13O14S/c1-9-24(5)36(43(69)50-21-35(63)52-29(17-23(3)4)40(66)55-28(45(71)72)14-16-73-8)58-44(70)37(25(6)10-2)57-38(64)26(7)51-34(62)20-49-39(65)27(13-11-12-15-46)54-41(67)30(18-32(48)60)56-42(68)31(22-59)53-33(61)19-47/h23-31,36-37,59H,9-22,46-47H2,1-8H3,(H2,48,60)(H,49,65)(H,50,69)(H,51,62)(H,52,63)(H,53,61)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,70)(H,71,72)/t24-,25-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1",WIHBNMPFWRHGDF-SLVFWPMISA-N,1059.574665
Tretinoin,C20H28O2,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C,"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+",SHGAZHPCJJPHSC-YCNIQYBTSA-N,300.2089301
Benzodiazepine,C9H8N2,C1=CC=C2C(=C1)C=CC=NN2,"InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H",SVUOLADPCWQTTE-UHFFFAOYSA-N,144.0687483
Neurogard,C16H15N,CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3",LBOJYSIDWZQNJS-UHFFFAOYSA-N,221.1204495
N-Lauroylsarcosine,C15H29NO3,CCCCCCCCCCCC(=O)N(C)CC(=O)O,"InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)",BACYUWVYYTXETD-UHFFFAOYSA-N,271.2147438
Leucine,C6H13NO2,CC(C)C[C@@H](C(=O)O)N,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",ROHFNLRQFUQHCH-YFKPBYRVSA-N,131.0946287
"2-amino-7,7-dimethyl-3H-pteridine-4,6-dione",C8H9N5O2,CC1(C(=O)N=C2C(=O)NC(=NC2=N1)N)C,"InChI=1S/C8H9N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H3,9,11,12,13,14)",ZWQWQSMMQZWZTK-UHFFFAOYSA-N,207.0756246
"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine",C12H15N,CN1CCC(=CC1)C2=CC=CC=C2,"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",PLRACCBDVIHHLZ-UHFFFAOYSA-N,173.1204495
L-Allothreonine,C4H9NO3,C[C@@H]([C@@H](C(=O)O)N)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",AYFVYJQAPQTCCC-HRFVKAFMSA-N,119.0582431
DL-Threonine,C4H9NO3,CC(C(C(=O)O)N)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",AYFVYJQAPQTCCC-UHFFFAOYSA-N,119.0582431
Haematoxylin,C16H14O6,C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1",WZUVPPKBWHMQCE-XJKSGUPXSA-N,302.0790382
Exametazime,C13H28N4O2,C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1",BPNZYADGDZPRTK-UDUYQYQQSA-N,272.2212262
Cyclic guanosine monophosphate,C10H12N5O7P,C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",ZOOGRGPOEVQQDX-UUOKFMHZSA-N,345.0474347
N-Acetyl-D-Glucosamine,C8H15NO6,CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1",OVRNDRQMDRJTHS-RTRLPJTCSA-N,221.0899372
"2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid",C20H8Br4O5,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O,"InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)",AZXGXVQWEUFULR-UHFFFAOYSA-N,647.70642
DL-alpha-Tocopherol,C29H50O2,CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3",GVJHHUAWPYXKBD-UHFFFAOYSA-N,430.3810808
Acetylcysteine,C5H9NO3S,CC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1",PWKSKIMOESPYIA-BYPYZUCNSA-N,163.0303143
"3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium",C18H16N5S,CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C,"InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1",FTZIQBGFCYJWKA-UHFFFAOYSA-N,334.1126417
Ibuprofen,C13H18O2,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,"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)",HEFNNWSXXWATRW-UHFFFAOYSA-N,206.1306798
Ibotenic acid,C5H6N2O4,C1=C(ONC1=O)C(C(=O)O)N,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",IRJCBFDCFXCWGO-UHFFFAOYSA-N,158.0327567
Phenylalanine,C9H11NO2,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",COLNVLDHVKWLRT-QMMMGPOBSA-N,165.0789786
Histamine,C5H9N3,C1=C(NC=N1)CCN,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",NTYJJOPFIAHURM-UHFFFAOYSA-N,111.0796473
Adenosine,C10H13N5O4,C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",OIRDTQYFTABQOQ-KQYNXXCUSA-N,267.0967539
Lactic acid,C3H6O3,CC(C(=O)O)O,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",JVTAAEKCZFNVCJ-UHFFFAOYSA-N,90.03169405
2-Thiobarbituric acid,C4H4N2O2S,C1C(=O)NC(=S)NC1=O,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",RVBUGGBMJDPOST-UHFFFAOYSA-N,143.9993486
Ganglioside GM1,C73H131N3O31,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,"InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1",QPJBWNIQKHGLAU-IQZHVAEDSA-N,1545.876654
Hmpao,C13H28N4O2,CC(NCC(CNC(/C(=N\O)/C)C)(C)C)/C(=N\O)/C,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11-,17-12-",BPNZYADGDZPRTK-LSQIQBGYSA-N,272.2212262
24(S)-hydroxycholesterol,C27H46O2,C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,"InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1",IOWMKBFJCNLRTC-XWXSNNQWSA-N,402.3497807
l-Isoleucine,C6H13NO2,CC[C@H](C)[C@@H](C(=O)O)N,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",AGPKZVBTJJNPAG-WHFBIAKZSA-N,131.0946287
Phosphatidylserine,C42H82NO10P,CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1",TZCPCKNHXULUIY-RGULYWFUSA-N,791.5676348
Triglyceride,C6H8O6,C(C(COC=O)OC=O)OC=O,"InChI=1S/C6H8O6/c7-3-10-1-6(12-5-9)2-11-4-8/h3-6H,1-2H2",UFTFJSFQGQCHQW-UHFFFAOYSA-N,176.032088
Eicosapentaenoic acid,C20H30O2,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,"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-",JAZBEHYOTPTENJ-JLNKQSITSA-N,302.2245802
"(2S)-2-Amino-3-((((R)-2,3-bis(stearoyloxy)propoxy)-(hydroxy)phosphoryl)oxy)propanoic acid",C42H82NO10P,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)",TZCPCKNHXULUIY-UHFFFAOYSA-N,791.5676348
"(2R)-2-amino-3-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid",C42H82NO10P,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC,"InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m0/s1",TZCPCKNHXULUIY-ZESVVUHVSA-N,791.5676348
Hematoxylin,C16H14O6,C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2",WZUVPPKBWHMQCE-UHFFFAOYSA-N,302.0790382
"(6aR,11bS)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol",C16H14O6,C1C2=CC(=C(C=C2[C@@H]3[C@]1(COC4=C3C=CC(=C4O)O)O)O)O,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1",WZUVPPKBWHMQCE-CJNGLKHVSA-N,302.0790382
"(6aR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol",C16H14O6,C1C2=CC(=C(C=C2C3[C@]1(COC4=C3C=CC(=C4O)O)O)O)O,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13?,16-/m0/s1",WZUVPPKBWHMQCE-VYIIXAMBSA-N,302.0790382
Coumarin,C9H6O2,C1=CC=C2C(=C1)C=CC(=O)O2,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,146.0367794
Trolox,C14H18O4,CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C,"InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)",GLEVLJDDWXEYCO-UHFFFAOYSA-N,250.1205091
Ethyl acetate,C4H8O2,CCOC(=O)C,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",XEKOWRVHYACXOJ-UHFFFAOYSA-N,88.05242949
(Rac)-Dizocilpine,C16H15N,C[C@@]12C3=CC=CC=C3CC(N1)C4=CC=CC=C24,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15?,16-/m0/s1",LBOJYSIDWZQNJS-LYKKTTPLSA-N,221.1204495
Coenzyme Q10,C59H90O4,CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",ACTIUHUUMQJHFO-UPTCCGCDSA-N,862.6839114
Urea,CH4N2O,C(=O)(N)N,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",XSQUKJJJFZCRTK-UHFFFAOYSA-N,60.03236276
Thioctic acid,C8H14O2S2,C1CSSC1CCCCC(=O)O,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",AGBQKNBQESQNJD-UHFFFAOYSA-N,206.043522
Progesterone,C21H30O2,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,"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",RJKFOVLPORLFTN-LEKSSAKUSA-N,314.2245802
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one,C19H17NO3,C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4,"InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2",CZQHHVNHHHRRDU-UHFFFAOYSA-N,307.1208434
Aspirin,C9H8O4,CC(=O)OC1=CC=CC=C1C(=O)O,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",BSYNRYMUTXBXSQ-UHFFFAOYSA-N,180.0422587
Metformin,C4H11N5,CN(C)C(=N)N=C(N)N,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,129.1014454
Berberine,C20H18NO4,COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC,"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",YBHILYKTIRIUTE-UHFFFAOYSA-N,336.1235831
"2,2'-Azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid",C18H18N4O6S4,CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)S/C1=N/N=C\3/N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+",ZTOJFFHGPLIVKC-YAFCTCPESA-N,514.010919
Quetiapine,C21H25N3O2S,C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,"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",URKOMYMAXPYINW-UHFFFAOYSA-N,383.1667482
"2,2'-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)",C18H18N4O6S4,CCN1/C(=N/N=C/2\SC3=C(N2CC)C=CC(=C3)S(=O)(=O)O)/SC4=C1C=CC(=C4)S(=O)(=O)O,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18-",ZTOJFFHGPLIVKC-CLFAGFIQSA-N,514.010919
"2,2'-Azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C18H18N4O6S4,CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)",ZTOJFFHGPLIVKC-UHFFFAOYSA-N,514.010919
Abts,C18H18N4O6S4,CCN1/C(=N\N=C/2\SC3=C(N2CC)C=CC(=C3)S(=O)(=O)O)/SC4=C1C=CC(=C4)S(=O)(=O)O,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17+,20-18+",ZTOJFFHGPLIVKC-XPWSMXQVSA-N,514.010919
"3-ethyl-2-[(E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid",C18H18N4O6S4,CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=N/N=C/3\N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17+,20-18?",ZTOJFFHGPLIVKC-KWNZBJHBSA-N,514.010919
5-Bromo-2'-deoxyuridine,C9H11BrN2O5,C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",WOVKYSAHUYNSMH-RRKCRQDMSA-N,305.98513
5-Hydroxyindole-3-acetic acid,C10H9NO3,C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",DUUGKQCEGZLZNO-UHFFFAOYSA-N,191.0582431
Nicotinamide,C6H6N2O,C1=CC(=CN=C1)C(=O)N,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",DFPAKSUCGFBDDF-UHFFFAOYSA-N,122.0480128
O-acetylcarnitine,C9H18NO4,CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1",RDHQFKQIGNGIED-MRVPVSSYSA-O,204.1235831
Carbastat,C6H15N2O2,C[N+](C)(C)CCOC(=O)N,"InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1",VPJXQGSRWJZDOB-UHFFFAOYSA-O,147.1133527
Corticosterone,C21H30O4,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",OMFXVFTZEKFJBZ-HJTSIMOOSA-N,346.2144094
Ferulic acid,C10H10O4,COC1=C(C=CC(=C1)/C=C/C(=O)O)O,"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+",KSEBMYQBYZTDHS-HWKANZROSA-N,194.0579088
Methylglyoxal,C3H4O2,CC(=O)C=O,"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3",AIJULSRZWUXGPQ-UHFFFAOYSA-N,72.02112937
Testosterone propionate,C22H32O3,CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,"InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1",PDMMFKSKQVNJMI-BLQWBTBKSA-N,344.2351449
Asparagine,C4H8N2O3,C([C@@H](C(=O)O)N)C(=O)N,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",DCXYFEDJOCDNAF-REOHCLBHSA-N,132.0534921
Quinolinic acid,C7H5NO4,C1=CC(=C(N=C1)C(=O)O)C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",GJAWHXHKYYXBSV-UHFFFAOYSA-N,167.0218576
Homovanillic acid,C9H10O4,COC1=C(C=CC(=C1)CC(=O)O)O,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",QRMZSPFSDQBLIX-UHFFFAOYSA-N,182.0579088