 | | TH2 | | Name: | TESTOSTERONE HEMISUCCINATE | | Formula: | C23 H32 O5 | | SMILES: | O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C | | InChi: | InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1 | | Synonyms: | 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID | | Definition date: | 2006-01-06 | | Last modified: | 2021-03-13 | | Identifier: | 4-oxo-4-{[(8alpha,10alpha,13alpha,14beta,17alpha)-3-oxoandrost-4-en-17-yl]oxy}butanoic acid |
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 | | A8S | | Name: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid | | Formula: | C15 H20 O4 | | SMILES: | O=C(O)C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C | | InChi: | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 | | Synonyms: | (+)-abscisic acid | | Definition date: | 2009-09-10 | | Last modified: | 2021-03-13 | | Identifier: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
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 | | AAO | | Name: | ACARBOSE DERIVED HEXASACCHARIDE | | Formula: | C37 H63 N O28 | | SMILES: | O(C1C(OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO | | InChi: | InChI=1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-/m1/s1 | | Synonyms: | 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE | | Definition date: | 2004-11-18 | | Last modified: | 2021-03-13 | | Identifier: | 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose |
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 | | CRE | | Name: | GERMACRENE A | | Formula: | C15 H24 | | SMILES: | C1(=CCCC(=CCC(C(=C)C)CC1)C)C | | InChi: | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1 | | Synonyms: | 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE | | Definition date: | 2000-06-08 | | Last modified: | 2021-03-13 | | Identifier: | (1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene |
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 | | 9IN | | Name: | N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE | | Formula: | C32 H49 N5 O8 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2 | | InChi: | InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1 | | Synonyms: | (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER | | Definition date: | 2005-08-22 | | Last modified: | 2021-03-13 | | Identifier: | N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide |
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 | | 0JG | | Name: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | | Formula: | C21 H21 N5 O3 | | SMILES: | O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C | | InChi: | InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1 | | Synonyms: | (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | | Definition date: | 2012-01-23 | | Last modified: | 2021-03-13 | | Identifier: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate |
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 | | 301 | | Name: | N6-(penta-2,3-dienyl)adenine | | Formula: | C10 H11 N5 | | SMILES: | n1c(N=CCC=C/C)c2ncnc2nc1 | | InChi: | InChI=1S/C10H11N5/c1-2-3-4-5-11-9-8-10(13-6-12-8)15-7-14-9/h2-3,5-7H,4H2,1H3,(H,12,13,14,15)/b3-2-,11-5+ | | Synonyms: | N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine | | Definition date: | 2008-01-14 | | Last modified: | 2021-03-13 | | Identifier: | N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine |
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 | | 34R | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C30 H28 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4 | | InChi: | InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1 | | Synonyms: | (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2021-03-13 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one |
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 | | 34S | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C30 H28 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4 | | InChi: | InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1 | | Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2021-03-13 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one |
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 | | 1PN | | Name: | prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate | | Formula: | C13 H17 N O5 S | | SMILES: | O=C(OCC=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C | | InChi: | InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1 | | Synonyms: | "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form" | | Definition date: | 1999-12-02 | | Last modified: | 2021-03-13 | | Identifier: | prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate |
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 | | 20E | | Name: | (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one | | Formula: | C27 H44 O7 | | SMILES: | O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(O)(C)C)CCC34O | | InChi: | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 | | Synonyms: | 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one | | Definition date: | 2007-09-14 | | Last modified: | 2021-03-13 | | Identifier: | (2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one |
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 | | 3ON | | Name: | (3R)-3-HYDROXY-8'-APOCAROTENOL | | Formula: | C30 H42 O2 | | SMILES: | OC1CC(=C(C=CC(=CC=CC(=C/C=C/C=C(C=CC=C(/C)CO)C)C)C)C(C)(C)C1)C | | InChi: | InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1 | | Synonyms: | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL | | Definition date: | 2005-01-26 | | Last modified: | 2021-03-13 | | Identifier: | (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol |
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 | | 3P4 | | Name: | 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE | | Formula: | C23 H29 N6 O3 | | SMILES: | O=C2c3n[n+](c(c3N=C(c1cc(C(O)=C)cnc1OCCC=C)N2)CC)C4CN(CC)C4 | | InChi: | InChI=1S/C23H28N6O3/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21/h5,10-11,16H,1,4,6-9,12-13H2,2-3H3,(H2,25,26,30,31)/p+1 | | Synonyms: | 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE | | Definition date: | 2006-03-15 | | Last modified: | 2021-03-13 | | Identifier: | 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium |
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 | | I3E | | Name: | 1-(4-ethylphenyl)propan-1-one | | Formula: | C11 H14 O | | SMILES: | O=C(c1ccc(cc1)CC)CC | | InChi: | InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3 | | Synonyms: | 1-(4-ethylphenyl)prop-2-en-1-one, bound form | | Definition date: | 2011-07-26 | | Last modified: | 2021-03-13 | | Identifier: | 1-(4-ethylphenyl)propan-1-one |
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 | | 52J | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C28 H32 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C | | InChi: | InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1 | | Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2021-03-13 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
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 | | F6C | | Name: | Chlorophyll F | | Formula: | C55 H68 Mg N4 O6 | | SMILES: | C(CC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C=3N4C(=CC8=N5C(=Cc6c(C)c(CC)c7C=C1N(=C2C=3C(C(=O)C2=C1C)C(=O)OC)[Mg]45n67)C(/C=C)=C8C=O)C=9C | | InChi: | InChI=1S/C55H69N4O6.Mg/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4 | | Synonyms: | [methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium | | Definition date: | 2019-07-03 | | Last modified: | 2021-03-13 | | Release date: | 2020-01-15 | | Identifier: | [methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium |
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 | | HWS | | Name: | COPROGEN | | Formula: | C35 H53 Fe N6 O13 | | SMILES: | C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O | | InChi: | InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43 | | Synonyms: | {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron | | Definition date: | 2018-07-27 | | Last modified: | 2021-03-13 | | Release date: | 2019-04-10 | | Identifier: | {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron |
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 | | 666 | | Name: | 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE | | Formula: | C24 H24 I N3 O2 | | SMILES: | O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4 | | InChi: | InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1 | | Synonyms: | (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE | | Definition date: | 2004-03-19 | | Last modified: | 2021-03-13 | | Identifier: | (5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one |
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 | | 6BQ | | Name: | Phosphorylated josamycin | | Formula: | C42 H74 N O18 P | | SMILES: | C1(O)C(CC(C(C(C(CC(OC(CCC=CC1)C)=O)OC(=O)C)OC)OC2C(OP(=O)(O)O)C(N(C)C)C(C(O2)C)OC3CC(O)(C(C(O3)C)OC(CC(C)C)=O)C)CCO)C | | InChi: | InChI=1S/C42H74NO18P/c1-23(2)19-32(47)58-40-27(6)55-34(22-42(40,8)49)59-36-26(5)56-41(39(35(36)43(9)10)61-62(50,51)52)60-37-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)54-33(48)21-31(38(37)53-11)57-28(7)45/h12,14,23-27,29-31,34-41,44,46,49H,13,15-22H2,1-11H3,(H2,50,51,52)/b14-12+/t24-,25-,26-,27+,29+,30+,31-,34+,35+,36-,37+,38+,39-,40+,41+,42-/m1/s1 | | Synonyms: | (2S,3S,4R,6S)-6-{[(2R,3S,4S,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,16R)-4-(acetyloxy)-10-hydroxy-7-(2-hydroxyethyl)-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadec-12-en-6-yl]oxy}-4-(dimethylamino)-2-methyl-5-(phosphonooxy)tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate | | Definition date: | 2016-03-02 | | Last modified: | 2021-03-13 | | Release date: | 2017-04-26 | | Identifier: | (2S,3S,4R,6S)-6-{[(2R,3S,4S,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,16R)-4-(acetyloxy)-10-hydroxy-7-(2-hydroxyethyl)-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadec-12-en-6-yl]oxy}-4-(dimethylamino)-2-methyl-5-(phosphonooxy)tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name) |
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 | | 6Q5 | | Name: | Ursolic acid | | Formula: | C30 H48 O3 | | SMILES: | OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O | | InChi: | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 | | Synonyms: | (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid | | Definition date: | 2016-05-20 | | Last modified: | 2021-03-13 | | Release date: | 2017-05-31 | | Identifier: | (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid |
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 | | 6SA | | Name: | ACARBOSE DERIVED HEXASACCHARIDE | | Formula: | C37 H63 N O28 | | SMILES: | O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO | | InChi: | InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1 | | Synonyms: | 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE | | Definition date: | 2004-09-15 | | Last modified: | 2021-03-13 | | Identifier: | 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose |
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 | | 72F | | Name: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide | | Formula: | C31 H27 F3 N6 O3 | | SMILES: | c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC | | InChi: | InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1 | | Synonyms: | N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form | | Definition date: | 2016-08-15 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-16 | | Identifier: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide |
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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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 | | 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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