| WU5 | Name: | (5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name) | Formula: | C25 H41 F O2 | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | InChi: | InChI=1S/C25H41FO2/c1-16(4-6-19(28)15-26)21-8-9-22-20-7-5-17-14-18(27)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-18,20-23,27H,4-15H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+,24+,25-/m1/s1 | Definition date: | 2022-10-19 | Last modified: | 2024-09-27 | Release date: | 2023-11-01 | Identifier: | (5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name) |
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| P5N | Name: | 1-(4-methylphenyl)imidazole | Formula: | C10 H8 N2 O | SMILES: | O=Cc1ccc(cc1)n2ccnc2 | InChi: | InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H | Definition date: | 2020-04-15 | Last modified: | 2024-09-27 | Release date: | 2020-09-23 | Identifier: | 4-imidazol-1-ylbenzaldehyde |
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| NO3 | Name: | NITRATE ION | Formula: | N O3 | SMILES: | [O-][N+]([O-])=O | InChi: | InChI=1S/NO3/c2-1(3)4/q-1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | nitrate |
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| MOH | Name: | METHANOL | Formula: | C H4 O | SMILES: | OC | InChi: | InChI=1S/CH4O/c1-2/h2H,1H3 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | methanol |
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| BEZ | Name: | BENZOIC ACID | Formula: | C7 H6 O2 | SMILES: | O=C(O)c1ccccc1 | InChi: | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | benzoic acid |
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| DEC | Name: | SEBACIC ACID | Formula: | C10 H18 O4 | SMILES: | O=C(O)CCCCCCCCC(=O)O | InChi: | InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | decanedioic acid |
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| DSB | Name: | 4,7-DIOXOSEBACIC ACID | Formula: | C10 H14 O6 | SMILES: | O=C(CCC(=O)CCC(=O)O)CCC(=O)O | InChi: | InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16) | Definition date: | 2001-03-19 | Last modified: | 2024-09-27 | Identifier: | 4,7-dioxodecanedioic acid |
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| 0NC | Name: | N-methyl-L-alaninamide | Formula: | C4 H10 N2 O | SMILES: | O=C(NC)C(N)C | InChi: | InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m0/s1 | Definition date: | 2008-03-31 | Last modified: | 2024-09-27 | Identifier: | N-methyl-L-alaninamide |
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| 4OX | Name: | 4-OXODECANEDIOIC ACID | Formula: | C10 H16 O5 | SMILES: | O=C(O)CCC(=O)CCCCCC(=O)O | InChi: | InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15) | Synonyms: | 4-OXOSEBACIC ACID | Definition date: | 2001-08-01 | Last modified: | 2024-09-27 | Identifier: | 4-oxodecanedioic acid |
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| A1AAR | Name: | N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide | Formula: | C20 H24 N4 O3 | SMILES: | CC1CCC(c2ccc(O)cc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1 | InChi: | InChI=1S/C20H24N4O3/c1-12-3-8-17(14-4-6-16(25)7-5-14)24(11-12)20(27)19(26)23-15-9-13(2)18(21)22-10-15/h4-7,9-10,12,17,25H,3,8,11H2,1-2H3,(H2,21,22)(H,23,26)/t12-,17+/m0/s1 | Definition date: | 2023-12-30 | Last modified: | 2024-04-19 | Release date: | 2024-04-24 | Identifier: | N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide |
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| U45 | Name: | 3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide | Formula: | C24 H20 N4 O3 | SMILES: | NC(=O)C1=NN(C[CH](O)Cn2c3ccccc3c4ccccc24)C(=O)c5ccccc15 | InChi: | InChI=1S/C24H20N4O3/c25-23(30)22-18-9-1-2-10-19(18)24(31)28(26-22)14-15(29)13-27-20-11-5-3-7-16(20)17-8-4-6-12-21(17)27/h1-12,15,29H,13-14H2,(H2,25,30)/t15-/m1/s1 | Definition date: | 2023-01-24 | Last modified: | 2023-09-22 | Release date: | 2023-09-27 | Identifier: | 3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide |
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| OL0 | Name: | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione | Formula: | C36 H38 N6 O5 | SMILES: | CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2 | InChi: | InChI=1S/C36H38N6O5/c1-22-13-24(14-28-21-38-42(3)31(22)28)16-30-34(44)41(2)8-10-47-12-11-46-9-4-5-23-15-29-32(37-20-23)40-35(45)36(29)18-26-7-6-25(33(43)39-30)17-27(26)19-36/h4-7,13-15,17,20-21,30H,8-12,16,18-19H2,1-3H3,(H,39,43)(H,37,40,45)/b5-4+/t30-,36+/m1/s1 | Definition date: | 2022-09-14 | Last modified: | 2022-12-02 | Release date: | 2022-12-07 | Identifier: | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione |
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| R0N | Name: | Roniciclib | Formula: | C18 H21 F3 N4 O3 S | SMILES: | c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F | InChi: | InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 | Synonyms: | BAY 1000394 | Definition date: | 2016-02-25 | Last modified: | 2022-10-18 | Release date: | 2016-04-27 | Identifier: | (2R,3R)-3-{[2-({4-[(R)-amino(cyclopropyl)hydroxy-lambda~4~-sulfanyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy}butan-2-ol |
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| IWS | Name: | (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one | Formula: | C10 H7 N3 O | SMILES: | O=C1Nc2ccccc2c2nccn21 | InChi: | InChI=1S/C10H7N3O/c14-10-12-8-4-2-1-3-7(8)9-11-5-6-13(9)10/h1-6H,(H,12,14) | Definition date: | 2022-02-01 | Last modified: | 2022-10-07 | Release date: | 2022-10-12 | Identifier: | (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one |
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| HCU | Name: | [(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate | Formula: | C10 H16 N5 O6 P | SMILES: | NC1=NC(=O)c2ncn(CC[CH](CO)CO[P](O)(O)=O)c2N1 | InChi: | InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-21-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m1/s1 | Synonyms: | Penciclovir phosphate | Definition date: | 2020-12-17 | Last modified: | 2021-12-10 | Release date: | 2021-12-15 | Identifier: | [(2~{R})-4-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate |
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| YJ1 | Name: | N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide | Formula: | C19 H26 N4 O2 | SMILES: | NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1 | InChi: | InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15- | Definition date: | 2021-03-10 | Last modified: | 2021-09-17 | Release date: | 2021-09-22 | Identifier: | N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide |
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| GG0 | Name: | 2-(2-azanylethanoylamino)ethanoic acid | Formula: | C4 H8 N2 O3 | SMILES: | NCC(=O)NCC(O)=O | InChi: | InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) | Definition date: | 2020-08-07 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 2-(2-azanylethanoylamino)ethanoic acid |
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| XKD | Name: | N-methyl-D-alaninamide | Formula: | C4 H10 N2 O | SMILES: | CNC(=O)C(C)N | InChi: | InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m1/s1 | Definition date: | 2020-12-17 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | N-methyl-D-alaninamide |
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| RQ2 | Name: | Ganciclovir triphosphate | Formula: | C9 H16 N5 O13 P3 | SMILES: | NC1=Nc2n(CO[CH](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1 | InChi: | InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1 | Synonyms: | [[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-oxidanyl-phosphoryl] phosphono hydrogen phosphate | Definition date: | 2020-10-15 | Last modified: | 2021-05-28 | Release date: | 2021-06-02 | Identifier: | [[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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| PZK | Name: | 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile | Formula: | C15 H11 F N6 | SMILES: | Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N | InChi: | InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20) | Definition date: | 2020-05-04 | Last modified: | 2021-05-07 | Release date: | 2021-05-12 | Identifier: | 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile |
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| LQQ | Name: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE | Formula: | C24 H29 N7 O2 | SMILES: | O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5 | InChi: | InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) | Synonyms: | Palbociclib | Definition date: | 2005-11-28 | Last modified: | 2021-03-01 | Identifier: | 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one |
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| JOS | Name: | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE | Formula: | C42 H69 N O15 | SMILES: | O=C(OC1C(O)(C)CC(OC1C)OC3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=CCC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C | InChi: | InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-15,18,23-27,29-31,34-41,46,49-50H,16-17,19-22H2,1-11H3/b14-12+,15-13-/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 | Synonyms: | JOSAMYCIN | Definition date: | 2006-12-12 | Last modified: | 2021-03-01 | Identifier: | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-12,14-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name) |
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| 1QK | Name: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium | Formula: | C21 H29 N6 O2 | SMILES: | n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4 | InChi: | InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1 | Synonyms: | DINACICLIB | Definition date: | 2013-04-26 | Last modified: | 2021-03-01 | Identifier: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium |
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| HNK | Name: | 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol | Formula: | C10 H14 N2 O | SMILES: | n1cc(ccc1O)C2N(C)CCC2 | InChi: | InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1 | Synonyms: | 6-hydroxy-D-nicotine | Definition date: | 2010-06-17 | Last modified: | 2021-03-01 | Identifier: | 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol |
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| HNL | Name: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol | Formula: | C10 H14 N2 O | SMILES: | n1cc(ccc1O)C2N(C)CCC2 | InChi: | InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1 | Synonyms: | 6-hydroxy-L-nicotine | Definition date: | 2009-10-14 | Last modified: | 2021-03-01 | Identifier: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol |
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