 | | TAK | | Name: | 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine | | Formula: | C24 H25 N5 O | | SMILES: | O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5 | | InChi: | InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 | | Synonyms: | Dorsomorphin | | Definition date: | 2008-01-21 | | Last modified: | 2021-03-01 | | Identifier: | 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine |
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 | | TEX | | Name: | (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one | | Formula: | C27 H39 N3 O2 | | SMILES: | c1cc(c3c2c1N(C)C(C(=O)NC(Cc2cn3)CO)C(C)C)C(C)([C@H]=C)CCC=C(/C)C | | InChi: | InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1 | | Synonyms: | Teleocidin A 1 | | Definition date: | 2016-03-31 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-28 | | Identifier: | (2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one |
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 | | BA0 | | Name: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C27 H31 N5 O3 | | SMILES: | C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5 | | InChi: | InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1 | | Synonyms: | Zanubrutinib | | Definition date: | 2019-01-30 | | Last modified: | 2021-03-01 | | Release date: | 2019-10-23 | | Identifier: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | SRG | | Name: | (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid | | Formula: | C24 H39 N5 O6 | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C | | InChi: | InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1 | | Synonyms: | Syringolin A | | Definition date: | 2007-11-20 | | Last modified: | 2021-03-01 | | Identifier: | N-{[(1S)-2-methyl-1-{[(3E,5S,8S,9E)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}propyl]carbamoyl}-L-valine |
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 | | BIG | | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol | | Formula: | C16 H25 N5 O S | | SMILES: | S(CCCC)CC3CN(Cc2cnc1c2ncnc1N)CC3O | | InChi: | InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1 | | Synonyms: | butylthio-DADMe-Immucillin A | | Definition date: | 2008-07-10 | | Last modified: | 2021-03-01 | | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol |
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 | | BLG | | Name: | 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE | | Formula: | C16 H30 N3 O14 S2 | | SMILES: | O=S(=O)(O)CCNC(=O)C2CC(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C(CO)[NH2+]2 | | InChi: | InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1 | | Synonyms: | BULGECIN A | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | (2R,3S,5S)-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidinium-3-yl 2-(acetylamino)-2-deoxy-4-O-sulfo-beta-D-glucopyranoside |
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 | | AV1 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C15 H22 Br N5 O13 P2 | | SMILES: | O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C15H22BrN5O13P2/c16-15-20-8-12(17)18-4-19-13(8)21(15)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,18,19)/p-2/t5-,6+,7+,9-,10+,11+,14+/m0/s1 | | Synonyms: | 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE | | Definition date: | 2011-09-07 | | Last modified: | 2021-03-01 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | AYB | | Name: | 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine | | Formula: | C20 H32 N7 O10 P | | SMILES: | O=C(OCCC)NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C20H32N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h9-12,14-15,18,28-29H,2-8,21H2,1H3,(H,23,31)(H,32,33)(H2,22,24,25)/t11-,12+,14+,15+,18+/m0/s1 | | Synonyms: | NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE | | Definition date: | 2008-02-20 | | Last modified: | 2021-03-01 | | Identifier: | 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine |
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 | | B31 | | Name: | (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide | | Formula: | C21 H41 N5 O12 | | SMILES: | O=C(NC3C(O)C(OC1OC(C(O)C1O)CO)C(OC2OC(CN)C(O)C(O)C2N)C(N)C3)C(O)CCN | | InChi: | InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 | | Synonyms: | Butirosin A | | Definition date: | 2009-05-10 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide |
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 | | B32 | | Name: | 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine | | Formula: | C22 H38 N6 O3 S | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N | | InChi: | InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1 | | Synonyms: | S-adenosyl-N-decyl-aminoethyl (SADAE) | | Definition date: | 2009-05-04 | | Last modified: | 2021-03-01 | | Identifier: | 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine |
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 | | B81 | | Name: | (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol | | Formula: | C19 H30 O2 | | SMILES: | OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C | | InChi: | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 | | Synonyms: | 5-Androstenediol | | Definition date: | 2009-07-29 | | Last modified: | 2021-03-01 | | Identifier: | (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol |
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 | | BM5 | | Name: | (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER | | Formula: | C18 H15 N O3 S | | SMILES: | O=C2c1c(cccc1)C3(SCC(N23)C(=O)OC)c4ccccc4 | | InChi: | InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1 | | Synonyms: | BM +50.0934 | | Definition date: | 1999-07-20 | | Last modified: | 2021-03-01 | | Identifier: | methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate |
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 | | BMR | | Name: | ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methyl-tetrahydrogen-triphosphate | | Formula: | C16 H21 O13 P3 | | SMILES: | COc1cc2ccccc2cc1[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 | | InChi: | InChI=1S/C16H21O13P3/c1-25-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(27-15)9-26-31(21,22)29-32(23,24)28-30(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/p-4/t13-,15+,16+/m0/s1 | | Synonyms: | dNaM-Triphosphate | | Definition date: | 2013-10-02 | | Last modified: | 2021-03-01 | | Release date: | 2013-12-11 | | Identifier: | [[(2R,3S,5R)-5-(3-methoxynaphthalen-2-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | | TTI | | Name: | 2'-deoxy-5-telluroxouridine 5'-(dihydrogen phosphate) | | Formula: | C9 H13 N2 O8 P Te | | SMILES: | [Te]=C2C(=O)NC(=O)N(C1OC(C(O)C1)COP(=O)(O)O)C2 | | InChi: | InChI=1S/C9H13N2O8PTe/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h4-5,7,12H,1-3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1 | | Synonyms: | 5-Tellurium-deoxyuridine-5'-phosphate | | Definition date: | 2008-12-03 | | Last modified: | 2021-03-01 | | Identifier: | 2'-deoxy-5-telluroxouridine 5'-(dihydrogen phosphate) |
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 | | H8G | | Name: | N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea | | Formula: | C20 H26 N4 O | | SMILES: | CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3 | | InChi: | InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1 | | Synonyms: | lisuride | | Definition date: | 2018-06-15 | | Last modified: | 2021-03-01 | | Release date: | 2018-08-29 | | Identifier: | N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea |
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 | | H8J | | Name: | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide | | Formula: | C21 H27 N3 O2 | | SMILES: | CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3 | | InChi: | InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 | | Synonyms: | methysergide | | Definition date: | 2018-06-15 | | Last modified: | 2021-03-01 | | Release date: | 2018-08-29 | | Identifier: | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide |
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 | | HCD | | Name: | (3alpha,8alpha)-cholest-5-ene-3,20-diol | | Formula: | C27 H46 O2 | | SMILES: | OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C | | InChi: | InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 | | Synonyms: | 20S-hydroxycholesterol | | Definition date: | 2010-06-02 | | Last modified: | 2021-03-01 | | Identifier: | (3alpha,8alpha)-cholest-5-ene-3,20-diol |
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 | | HCE | | Name: | {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine | | Formula: | C16 H24 N6 O3 S | | SMILES: | O=C(O)C(N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O | | InChi: | InChI=1S/C16H24N6O3S/c17-11(16(24)25)1-2-26-7-10-5-22(6-12(10)23)4-9-3-19-14-13(9)20-8-21-15(14)18/h3,8,10-12,19,23H,1-2,4-7,17H2,(H,24,25)(H2,18,20,21)/t10-,11+,12+/m1/s1 | | Synonyms: | homocysteine-DADMe-Immucillin-A | | Definition date: | 2012-05-11 | | Last modified: | 2021-03-01 | | Release date: | 2013-05-01 | | Identifier: | {(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine |
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 | | HCY | | Name: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione | | Formula: | C21 H30 O5 | | SMILES: | O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C | | InChi: | 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 | | Synonyms: | CORTISOL | | Definition date: | 2007-10-13 | | Last modified: | 2021-03-01 | | Identifier: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione |
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 | | HDC | | Name: | 3R-HYDROXYDECANOYL-COENZYME A | | Formula: | C31 H54 N7 O18 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)CCCCCCC | | InChi: | InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1 | | Synonyms: | 3R-HYDROXYDECANOYL-COA | | Definition date: | 2003-06-17 | | Last modified: | 2021-03-01 | | Identifier: | S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3R)-3-hydroxydecanethioate (non-preferred name) |
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 | | C1Y | | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol | | Formula: | C14 H21 N5 O | | SMILES: | c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N | | InChi: | InChI=1S/C14H21N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,16,20H,2-3,5-7H2,1H3,(H2,15,17,18)/t9-,11-/m0/s1 | | Synonyms: | 5'-deoxy-5'-Propyl-DADMe-Immucillin-A | | Definition date: | 2017-09-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-09-12 | | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol |
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 | | HGG | | Name: | (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide | | Formula: | C26 H42 N7 O20 P3 S | | SMILES: | O=C(O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C26H42N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-14,19-21,25,34,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,14+,19+,20+,21-,25+/m0/s1 | | Synonyms: | 3-Hydroxyl Glutaryl CoA | | Definition date: | 2010-04-29 | | Last modified: | 2021-03-01 | | Identifier: | (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name) |
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 | | C3S | | Name: | CHOLEST-5-EN-3-YL HYDROGEN SULFATE | | Formula: | C27 H46 O4 S | | SMILES: | O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C | | InChi: | InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | | Synonyms: | CHOLESTEROL-SULFATE | | Definition date: | 2004-01-23 | | Last modified: | 2021-03-01 | | Identifier: | (3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate |
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 | | C5R | | Name: | (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid | | Formula: | C31 H38 N2 O3 | | SMILES: | CC(C)c1ccc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)c1 | | InChi: | InChI=1S/C31H38N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-10,12,16,18-19,26-27,32H,7,11,13-15,17H2,1-4H3,(H,33,36)(H,34,35)/t26-,27+,30+,31+/m0/s1 | | Synonyms: | N-Dehydroabietoyl-L-Tryptophan | | Definition date: | 2019-04-10 | | Last modified: | 2021-03-01 | | Release date: | 2020-03-18 | | Identifier: | (2~{S})-2-[[(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid |
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 | | C7H | | Name: | 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine | | Formula: | C21 H21 N | | SMILES: | CN1CCC(CC1)=C2c3ccccc3C=Cc4ccccc24 | | InChi: | InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 | | Synonyms: | Cyproheptadine | | Definition date: | 2015-08-25 | | Last modified: | 2021-03-01 | | Release date: | 2016-04-27 | | Identifier: | 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine |
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