 | | 6TB | | Name: | 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide | | Formula: | C29 H41 N7 O3 | | SMILES: | CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)NC5CCN(C)CC5 | | InChi: | InChI=1S/C29H41N7O3/c1-6-22-28(38)34(3)24-18-30-29(32-26(24)36(22)21-9-7-8-10-21)35(4)23-12-11-19(17-25(23)39-5)27(37)31-20-13-15-33(2)16-14-20/h11-12,17-18,20-22H,6-10,13-16H2,1-5H3,(H,31,37)/t22-/m1/s1 | | Synonyms: | (R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide | | Definition date: | 2016-06-20 | | Last modified: | 2021-03-13 | | Release date: | 2017-08-09 | | Identifier: | 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide |
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 | | 6TD | | Name: | 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole | | Formula: | C19 H15 N5 O S | | SMILES: | n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccccc4n5 | | InChi: | InChI=1S/C19H15N5OS/c1-25-14-8-6-12(7-9-14)10-17-21-22-19-24(17)23-18(26-19)16-11-13-4-2-3-5-15(13)20-16/h2-9,11,20H,10H2,1H3 | | Synonyms: | 6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | | Definition date: | 2014-01-10 | | Last modified: | 2021-03-13 | | Release date: | 2018-07-04 | | Identifier: | 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole |
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 | | 6TF | | Name: | N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide | | Formula: | C25 H24 F4 N4 O5 | | SMILES: | c3cc4C1(C(N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F)=O)=O)CCc4cc3NC(NC)=O | | InChi: | InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1 | | Synonyms: | N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide | | Definition date: | 2016-06-20 | | Last modified: | 2021-03-13 | | Release date: | 2017-09-27 | | Identifier: | N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide |
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 | | 6U9 | | Name: | nimodipine | | Formula: | C21 H26 N2 O7 | | SMILES: | COCCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C | | InChi: | InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3/t19-/m0/s1 | | Synonyms: | ~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | | Definition date: | 2016-06-27 | | Last modified: | 2021-03-13 | | Release date: | 2016-08-31 | | Identifier: | ~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
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 | | 6WA | | Name: | 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid | | Formula: | C13 H22 N4 O7 P2 | | SMILES: | O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12 | | InChi: | InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24) | | Synonyms: | 9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine | | Definition date: | 2016-07-08 | | Last modified: | 2021-03-13 | | Release date: | 2017-07-19 | | Identifier: | 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid |
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 | | 6WB | | Name: | 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid | | Formula: | C12 H20 N5 O6 P | | SMILES: | OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O | | InChi: | InChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1 | | Synonyms: | 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid | | Definition date: | 2016-07-08 | | Last modified: | 2021-03-13 | | Release date: | 2017-07-19 | | Identifier: | 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid |
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 | | IP5 | | Name: | (1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] | | Formula: | C6 H17 O21 P5 | | SMILES: | O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1 | | Synonyms: | D-MYO-INS(1,2,3,4,5)P5 | | Definition date: | 2006-08-25 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2S,3R,4S,5S,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)] |
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 | | IQO | | Name: | 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one | | Formula: | C34 H29 N7 O | | SMILES: | O=C2Nc1ccccc1N2C8CCN(Cc7ccc(c4nc6c(nc4c3ccccc3)cc5ncnc5c6)cc7)CC8 | | InChi: | InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42) | | Synonyms: | 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one | | Definition date: | 2010-08-05 | | Last modified: | 2021-03-13 | | Identifier: | 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one |
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 | | 703 | | Name: | 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE | | Formula: | C21 H20 N4 O4 S2 | | SMILES: | [O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5 | | InChi: | InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2 | | Synonyms: | 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE | | Definition date: | 2000-09-27 | | Last modified: | 2021-03-13 | | Identifier: | 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one |
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 | | 72D | | Name: | 4-(phenyl)-benzenesulfonamide | | Formula: | C12 H11 N O2 S | | SMILES: | c1cc(S(=O)(=O)N)ccc1c2ccccc2 | | InChi: | InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15) | | Synonyms: | [1,1'-biphenyl]-4-sulfonamide | | Definition date: | 2016-08-15 | | Last modified: | 2021-03-13 | | Release date: | 2016-12-21 | | Identifier: | [1,1'-biphenyl]-4-sulfonamide |
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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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 | | 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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 | | VII | | Name: | 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID | | Formula: | C18 H12 O5 | | SMILES: | O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3 | | InChi: | InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22) | | Synonyms: | 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID | | Definition date: | 2006-03-30 | | Last modified: | 2021-03-13 | | Identifier: | 2,5-diphenylfuran-3,4-dicarboxylic acid |
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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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 | | VJ6 | | Name: | valerjesomycin | | Formula: | C28 H41 N3 O9 | | SMILES: | O=C2Nc1cc(cc(OC)c1)COCC(OC)C(OC)C(C=C(C(OC(=O)N)C(OC(=O)N)CCC=C2C)C)C | | InChi: | InChI=1S/C28H41N3O9/c1-16-8-7-9-22(39-27(29)33)25(40-28(30)34)18(3)10-17(2)24(37-6)23(36-5)15-38-14-19-11-20(31-26(16)32)13-21(12-19)35-4/h8,10-13,17,22-25H,7,9,14-15H2,1-6H3,(H2,29,33)(H2,30,34)(H,31,32)/b16-8+,18-10+/t17-,22-,23-,24+,25-/m0/s1 | | Synonyms: | (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate | | Definition date: | 2013-03-22 | | Last modified: | 2021-03-13 | | Release date: | 2013-04-10 | | Identifier: | (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate |
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 | | VKD | | Name: | Cobimetinib | | Formula: | C21 H21 F3 I N3 O2 | | SMILES: | C1CCCNC1C4(CN(C(c2c(c(c(cc2)F)F)Nc3ccc(I)cc3F)=O)C4)O | | InChi: | InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m1/s1 | | Synonyms: | {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone | | Definition date: | 2020-08-21 | | Last modified: | 2021-03-13 | | Release date: | 2020-09-30 | | Identifier: | {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone |
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 | | 8B0 | | Name: | (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile | | Formula: | C25 H20 F3 N5 O | | SMILES: | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N | | InChi: | InChI=1S/C25H20F3N5O/c1-13(2)24(20(12-30)22(31)34-23-21(24)14(3)32-33-23)17-8-16(9-18(10-17)25(26,27)28)19-7-5-4-6-15(19)11-29/h4-10,13H,31H2,1-3H3,(H,32,33)/t24-/m0/s1 | | Synonyms: | (s)-6-amino-4-(2'-cyano-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | Definition date: | 2017-05-25 | | Last modified: | 2021-03-13 | | Release date: | 2017-11-29 | | Identifier: | (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile |
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 | | VL1 | | Name: | Gedatolisib | | Formula: | C32 H41 N9 O4 | | SMILES: | C(N1CCC(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O | | InChi: | InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43) | | Synonyms: | N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea | | Definition date: | 2020-08-26 | | Last modified: | 2021-03-13 | | Release date: | 2021-03-17 | | Identifier: | N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea |
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 | | 8BO | | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | | Formula: | C32 H46 O4 | | SMILES: | CO[CH](CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3)c4ccc(O)cc4 | | InChi: | InChI=1S/C32H46O4/c1-21(7-5-9-31(36-4)25-12-14-26(33)15-13-25)27-16-17-28-24(8-6-18-32(27,28)3)11-10-23-19-29(34)22(2)30(35)20-23/h10-15,21,27-31,33-35H,2,5-9,16-20H2,1,3-4H3/b24-11+/t21-,27-,28+,29-,30-,31+,32-/m1/s1 | | Synonyms: | 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | | Definition date: | 2017-06-07 | | Last modified: | 2021-03-13 | | Release date: | 2018-07-11 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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 | | 8C0 | | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | | Formula: | C36 H54 O4 | | SMILES: | CCCC[CH](CC[CH](OC)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 | | InChi: | InChI=1S/C36H54O4/c1-6-7-9-27(15-20-35(40-5)29-13-16-30(37)17-14-29)24(2)31-18-19-32-28(10-8-21-36(31,32)4)12-11-26-22-33(38)25(3)34(39)23-26/h11-14,16-17,24,27,31-35,37-39H,3,6-10,15,18-23H2,1-2,4-5H3/b28-12+/t24-,27+,31-,32+,33-,34-,35+,36-/m1/s1 | | Synonyms: | 22S-Butyl-25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | | Definition date: | 2017-06-07 | | Last modified: | 2021-03-13 | | Release date: | 2018-06-06 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},3~{S})-3-[(3~{S})-3-(4-hydroxyphenyl)-3-methoxy-propyl]heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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 | | 8GD | | Name: | 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate) | | Formula: | C10 H15 N5 O11 P2 | | SMILES: | NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)N1 | | InChi: | InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 | | Synonyms: | 8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate | | Definition date: | 2010-01-09 | | Last modified: | 2021-03-13 | | Identifier: | [(2R,3S,5R)-5-(2-azanyl-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate |
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 | | VQ1 | | Name: | N-Acetylpuromycin | | Formula: | C24 H31 N7 O6 | | SMILES: | C2(C(NC(C(NC(C)=O)Cc1ccc(OC)cc1)=O)C(CO)OC2n3cnc4c3ncnc4N(C)C)O | | InChi: | InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1 | | Synonyms: | 3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine | | Definition date: | 2020-09-04 | | Last modified: | 2021-03-13 | | Release date: | 2021-03-17 | | Identifier: | 3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine |
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 | | VRP | | Name: | Myriocin | | Formula: | C21 H39 N O6 | | SMILES: | C(CCCCC=CCC(C(O)C(CO)(N)C(O)=O)O)CC(CCCCCC)=O | | InChi: | InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 | | Synonyms: | (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid | | Definition date: | 2020-09-11 | | Last modified: | 2021-03-13 | | Release date: | 2021-02-24 | | Identifier: | (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid |
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 | | 8ID | | Name: | NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE | | Formula: | C21 H27 I N7 O14 P2 | | SMILES: | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c(I)nc5c(N)ncnc45)[CH](O)[CH]2O | | InChi: | InChI=1S/C21H26IN7O14P2/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(33)13(31)10(42-20)6-40-45(37,38)43-44(35,36)39-5-9-12(30)14(32)19(41-9)28-3-1-2-8(4-28)17(24)34/h1-4,7,9-10,12-15,19-20,30-33H,5-6H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1 | | Synonyms: | 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM | | Definition date: | 2006-06-20 | | Last modified: | 2021-03-13 | | Identifier: | [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-amino-8-iodo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate |
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 | | VSD | | Name: | 3-Dehydrosphinganine | | Formula: | C18 H37 N O2 | | SMILES: | C(C(C(N)CO)=O)CCCCCCCCCCCCCC | | InChi: | InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1 | | Synonyms: | (2S,6E)-2-amino-1-hydroxyoctadec-6-en-3-one | | Definition date: | 2020-09-11 | | Last modified: | 2021-03-13 | | Release date: | 2021-02-24 | | Identifier: | (2S)-2-amino-1-hydroxyoctadecan-3-one |
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