 | | 73A | | Name: | (2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide | | Formula: | C22 H23 Cl N6 O2 | | SMILES: | c21ncnc(c1c(c(/C=C(/C(NC(C)C)=O)C#N)n2CCOC)c3ccc(cc3)Cl)N | | InChi: | InChI=1S/C22H23ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,28,30)(H2,25,26,27)/b15-10+ | | Synonyms: | Rao-IV-151, unbound form | | Definition date: | 2016-08-18 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-23 | | Identifier: | (2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide |
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 | | 73T | | Name: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide | | Formula: | C32 H30 F2 N4 O4 | | SMILES: | C6c5c4c(c(C(N)=O)cc(c4c1cccc(c1C)N3C(=O)N(C)c2c(cccc2F)C3=O)F)nc5CC(C6)C(C)(O)C | | InChi: | InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1 | | Synonyms: | (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide | | Definition date: | 2016-08-19 | | Last modified: | 2021-03-13 | | Release date: | 2017-03-08 | | Identifier: | (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide |
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 | | 756 | | Name: | [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone | | Formula: | C22 H21 N3 O2 | | SMILES: | O=C(c1ccc2oc(cc2c1)C)N3CC(CCC3)c4nc5c(n4)cccc5 | | InChi: | InChI=1S/C22H21N3O2/c1-14-11-17-12-15(8-9-20(17)27-14)22(26)25-10-4-5-16(13-25)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-9,11-12,16H,4-5,10,13H2,1H3,(H,23,24)/t16-/m0/s1 | | Synonyms: | 2-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole | | Definition date: | 2016-04-04 | | Last modified: | 2021-03-13 | | Release date: | 2017-01-25 | | Identifier: | [(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl](2-methyl-1-benzofuran-5-yl)methanone |
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 | | NUB | | Name: | 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one | | Formula: | C20 H23 N3 O2 | | SMILES: | CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4 | | InChi: | InChI=1S/C20H23N3O2/c1-14-11-16(13-22(2)20(14)24)19-21-17-5-3-4-6-18(17)23(19)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3 | | Synonyms: | 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one | | Definition date: | 2019-12-16 | | Last modified: | 2021-03-13 | | Release date: | 2020-01-15 | | Identifier: | 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one |
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 | | 75Z | | Name: | N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | | Formula: | C24 H19 F N6 O3 | | SMILES: | c4(cc(C(NCCc3nc(c1ccc2c(c1)ncn2)nn3)=O)c(O)c(c4)O)c5ccc(cc5)F | | InChi: | InChI=1S/C24H19FN6O3/c25-16-4-1-13(2-5-16)15-9-17(22(33)20(32)11-15)24(34)26-8-7-21-29-23(31-30-21)14-3-6-18-19(10-14)28-12-27-18/h1-6,9-12,32-33H,7-8H2,(H,26,34)(H,27,28)(H,29,30,31) | | Synonyms: | N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide | | Definition date: | 2016-09-02 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-30 | | Identifier: | N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide |
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 | | NUH | | Name: | 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one | | Formula: | C13 H13 N O2 | | SMILES: | COc1cccc(c1)C2=CN(C)C(=O)C=C2 | | InChi: | InChI=1S/C13H13NO2/c1-14-9-11(6-7-13(14)15)10-4-3-5-12(8-10)16-2/h3-9H,1-2H3 | | Synonyms: | 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Definition date: | 2019-12-16 | | Last modified: | 2021-03-13 | | Release date: | 2020-01-15 | | Identifier: | 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one |
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 | | 763 | | Name: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide | | Formula: | C24 H22 F N3 O4 | | SMILES: | c3c(C(NCCCOCn1c2c(cc1)cncc2)=O)c(O)c(O)cc3c4ccc(cc4)F | | InChi: | InChI=1S/C24H22FN3O4/c25-19-4-2-16(3-5-19)18-12-20(23(30)22(29)13-18)24(31)27-8-1-11-32-15-28-10-7-17-14-26-9-6-21(17)28/h2-7,9-10,12-14,29-30H,1,8,11,15H2,(H,27,31) | | Synonyms: | 4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide | | Definition date: | 2016-09-02 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-30 | | Identifier: | 4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide |
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 | | 768 | | Name: | (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol | | Formula: | C23 H28 Cl2 N4 O2 | | SMILES: | Clc4ccc(OCC(O)CN1c3ccccc3N(C1=[N@H])CCN2CCCCC2)c(Cl)c4 | | InChi: | InChI=1S/C23H28Cl2N4O2/c24-17-8-9-22(19(25)14-17)31-16-18(30)15-29-21-7-3-2-6-20(21)28(23(29)26)13-12-27-10-4-1-5-11-27/h2-3,6-9,14,18,26,30H,1,4-5,10-13,15-16H2/b26-23+/t18-/m1/s1 | | Synonyms: | 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol | | Definition date: | 2009-06-02 | | Last modified: | 2021-03-13 | | Identifier: | (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol |
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 | | 769 | | Name: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide | | Formula: | C25 H22 F N3 O3 | | SMILES: | c4c(c1cc(c(O)c(c1)O)C(NCCC=CCn2c3c(cc2)cncc3)=O)ccc(c4)F | | InChi: | InChI=1S/C25H22FN3O3/c26-20-6-4-17(5-7-20)19-14-21(24(31)23(30)15-19)25(32)28-10-2-1-3-12-29-13-9-18-16-27-11-8-22(18)29/h1,3-9,11,13-16,30-31H,2,10,12H2,(H,28,32)/b3-1+ | | Synonyms: | 4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide | | Definition date: | 2016-09-02 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-30 | | Identifier: | 4'-fluoro-4,5-dihydroxy-N-[(3E)-5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pent-3-en-1-yl][1,1'-biphenyl]-3-carboxamide |
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 | | 76B | | Name: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide | | Formula: | C23 H20 F N5 O3 | | SMILES: | n4c(c1ccnc(c1)C)nc(CCNC(c2c(O)c(O)cc(c2)c3ccc(cc3)F)=O)n4 | | InChi: | InChI=1S/C23H20FN5O3/c1-13-10-15(6-8-25-13)22-27-20(28-29-22)7-9-26-23(32)18-11-16(12-19(30)21(18)31)14-2-4-17(24)5-3-14/h2-6,8,10-12,30-31H,7,9H2,1H3,(H,26,32)(H,27,28,29) | | Synonyms: | 4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxamide | | Definition date: | 2016-09-02 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-30 | | Identifier: | 4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
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 | | 76G | | Name: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide | | Formula: | C24 H21 F N2 O3 S | | SMILES: | N(CCCCc2cc1c(cncc1)s2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O | | InChi: | InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)17-12-20(23(29)21(28)13-17)24(30)27-9-2-1-3-19-11-16-8-10-26-14-22(16)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30) | | Synonyms: | 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide | | Definition date: | 2016-09-07 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-30 | | Identifier: | 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide |
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 | | 76S | | Name: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide | | Formula: | C22 H18 F N5 O3 | | SMILES: | c3c(C(NCCc2nc(c1ccncc1)nn2)=O)c(O)c(O)cc3c4ccc(cc4)F | | InChi: | InChI=1S/C22H18FN5O3/c23-16-3-1-13(2-4-16)15-11-17(20(30)18(29)12-15)22(31)25-10-7-19-26-21(28-27-19)14-5-8-24-9-6-14/h1-6,8-9,11-12,29-30H,7,10H2,(H,25,31)(H,26,27,28) | | Synonyms: | 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide | | Definition date: | 2016-09-07 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-30 | | Identifier: | 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
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 | | 778 | | Name: | 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE | | Formula: | C22 H20 Cl N5 O | | SMILES: | N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4 | | InChi: | InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 | | Synonyms: | L-778,123 | | Definition date: | 2004-02-04 | | Last modified: | 2021-03-13 | | Identifier: | 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile |
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 | | OCC | | Name: | 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3 | | Formula: | C30 H50 O5 | | SMILES: | O(CCCO)C3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C | | InChi: | InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28+,30-/m1/s1 | | Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) | | Definition date: | 2006-06-19 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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 | | 2HI | | Name: | (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE | | Formula: | C15 H12 O5 | | SMILES: | O=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3 | | InChi: | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m0/s1 | | Synonyms: | 2,7,4'-TRIHYDROXYISOFLAVANONE | | Definition date: | 2005-04-26 | | Last modified: | 2021-03-13 | | Identifier: | (2S,3R)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one |
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 | | OEW | | Name: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Formula: | C30 H43 N5 O7 | | SMILES: | CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)C(=O)NC4CC4)C1=O | | InChi: | InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,14-15,18-20,22-24,36H,4-6,8-9,11-13,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-,24+/m0/s1 | | Synonyms: | Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | | Definition date: | 2020-03-02 | | Last modified: | 2021-03-13 | | Release date: | 2020-03-18 | | Identifier: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
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 | | OFF | | Name: | 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID | | Formula: | C23 H20 O10 | | SMILES: | O=C(O)C(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O | | InChi: | InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1 | | Synonyms: | 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID | | Definition date: | 2007-01-26 | | Last modified: | 2021-03-13 | | Identifier: | 2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid |
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 | | 2IH | | Name: | 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) | | Formula: | C12 H18 N4 | | SMILES: | n1ccn(c1)CCCCCCn2ccnc2 | | InChi: | InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2 | | Synonyms: | 1,6-DI(IMIDAZOL-1-YL)HEXANE | | Definition date: | 2006-06-29 | | Last modified: | 2021-03-13 | | Identifier: | 1,1'-hexane-1,6-diylbis(1H-imidazole) |
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 | | 2K8 | | Name: | (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid | | Formula: | C7 H9 N5 O3 | | SMILES: | O=C(O)C2NC1=C(N=C(N)NC1=O)NC2 | | InChi: | InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/t2-/m1/s1 | | Synonyms: | 6-carboxy-5,6,7,8-tetrahydropterin | | Definition date: | 2013-11-14 | | Last modified: | 2021-03-13 | | Release date: | 2013-12-25 | | Identifier: | (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid |
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 | | 2LR | | Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide | | Formula: | C29 H47 N3 O6 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C | | InChi: | InChI=1S/C29H47N3O6/c1-18(2)13-22(25(33)29(7)17-38-29)30-26(34)23(14-19(3)4)31-27(35)24(15-20(5)6)32-28(36)37-16-21-11-9-8-10-12-21/h8-12,18-20,22-25,33H,13-17H2,1-7H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24-,25+,29+/m0/s1 | | Synonyms: | PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form | | Definition date: | 2013-11-28 | | Last modified: | 2021-03-13 | | Release date: | 2014-02-12 | | Identifier: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide |
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 | | OKA | | Name: | OKADAIC ACID | | Formula: | C44 H68 O13 | | SMILES: | O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7 | | InChi: | 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 | | Synonyms: | 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN | | Definition date: | 2001-07-24 | | Last modified: | 2021-03-13 | | Identifier: | (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid |
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 | | 2OB | | Name: | CHOLESTERYL OLEATE | | Formula: | C45 H78 O2 | | SMILES: | O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 | | Synonyms: | (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE | | Definition date: | 2007-01-09 | | Last modified: | 2021-03-13 | | Identifier: | (3beta,9beta,14beta,17alpha)-cholest-5-en-3-yl (9Z)-octadec-9-enoate |
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 | | 2PU | | Name: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA | | Formula: | C19 H22 N6 O2 | | SMILES: | O=C2c1cccc(c1C3N2CCC3)NC(=O)Nc4nnc(c4)C5NCCC5 | | InChi: | InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1 | | Synonyms: | N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRROLIDIN-2-YL)PYRAZOL-3-YL)UREA | | Definition date: | 2001-02-09 | | Last modified: | 2021-03-13 | | Identifier: | 1-[(9bS)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea |
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 | | 2QO | | Name: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid | | Formula: | C18 H16 O3 | | SMILES: | O=C(O)C=Cc2ccc(O)c(c1cc(ccc1)CC=C)c2 | | InChi: | InChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+ | | Synonyms: | (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid | | Definition date: | 2014-01-09 | | Last modified: | 2021-03-13 | | Release date: | 2014-10-08 | | Identifier: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid |
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 | | 2RG | | Name: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | | Formula: | C22 H27 N3 O7 S | | SMILES: | O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3 | | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1 | | Synonyms: | ERTAPENEM, bound form POST-ISOMERIZED | | Definition date: | 2010-04-07 | | Last modified: | 2021-03-13 | | Identifier: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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