| D7I | Name: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate | Formula: | C14 H20 O26 P6 | SMILES: | O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc2O[P](O)(O)=O | InChi: | InChI=1S/C14H20O26P6/c15-41(16,17)35-9-5-13(39-45(27,28)29)11(37-43(21,22)23)3-7(9)33-1-2-34-8-4-12(38-44(24,25)26)14(40-46(30,31)32)6-10(8)36-42(18,19)20/h3-6H,1-2H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32) | Definition date: | 2019-09-04 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | [2,4-diphosphonooxy-5-[2-(2,4,5-triphosphonooxyphenoxy)ethoxy]phenyl] dihydrogen phosphate |
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| D84 | Name: | 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one | Formula: | C31 H26 F2 N4 O4 | SMILES: | c1(cc(ccc1)N2CCCC2=O)OCc5n(c4cc(C3=CNC(=O)C=C3)ccc4n5)Cc6c(cccc6)OC(F)F | InChi: | InChI=1S/C31H26F2N4O4/c32-31(33)41-27-8-2-1-5-22(27)18-37-26-15-20(21-11-13-29(38)34-17-21)10-12-25(26)35-28(37)19-40-24-7-3-6-23(16-24)36-14-4-9-30(36)39/h1-3,5-8,10-13,15-17,31H,4,9,14,18-19H2,(H,34,38) | Definition date: | 2017-10-23 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one |
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| VUA | Name: | 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine | Formula: | C18 H24 N4 | SMILES: | n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3 | InChi: | InChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21) | Definition date: | 2020-09-15 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine |
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| VUD | Name: | 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one | Formula: | C19 H16 F N5 O2 | SMILES: | C3(=C(C(Oc2c(nc1c(cc(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4 | InChi: | InChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1 | Definition date: | 2020-09-15 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one |
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| VZP | Name: | N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea | Formula: | C9 H18 N2 O3 S | SMILES: | N(C1CCS(C1)(=O)=O)(C(=O)NC(C)C)C | InChi: | InChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12)/t8-/m1/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea |
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| VZY | Name: | N-(3-methylbenzene-1-carbonyl)glycine | Formula: | C10 H11 N O3 | SMILES: | c1c(cc(cc1)C)C(NCC(O)=O)=O | InChi: | InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-(3-methylbenzene-1-carbonyl)glycine |
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| W0A | Name: | N-[(1H-benzimidazol-2-yl)methyl]butanamide | Formula: | C12 H15 N3 O | SMILES: | n1c(CNC(=O)CCC)nc2c1cccc2 | InChi: | InChI=1S/C12H15N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,13,16)(H,14,15) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-[(1H-benzimidazol-2-yl)methyl]butanamide |
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| W0D | Name: | N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide | Formula: | C13 H11 N3 O2 | SMILES: | n2c(CNC(=O)c1ccco1)nc3ccccc23 | InChi: | InChI=1S/C13H11N3O2/c17-13(11-6-3-7-18-11)14-8-12-15-9-4-1-2-5-10(9)16-12/h1-7H,8H2,(H,14,17)(H,15,16) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-[(1H-benzimidazol-2-yl)methyl]furan-2-carboxamide |
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| W0G | Name: | (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one | Formula: | C11 H13 F N2 O | SMILES: | N1(C(C(CC1)NC)=O)c2ccccc2F | InChi: | InChI=1S/C11H13FN2O/c1-13-9-6-7-14(11(9)15)10-5-3-2-4-8(10)12/h2-5,9,13H,6-7H2,1H3/t9-/m1/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one |
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| W0J | Name: | (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine | Formula: | C10 H16 N4 | SMILES: | N1(CCCC(C1)NC)c2nnccc2 | InChi: | InChI=1S/C10H16N4/c1-11-9-4-3-7-14(8-9)10-5-2-6-12-13-10/h2,5-6,9,11H,3-4,7-8H2,1H3/t9-/m1/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine |
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| W0S | Name: | 1-(3,4,5-trimethoxyphenyl)methanamine | Formula: | C10 H15 N O3 | SMILES: | C(N)c1cc(c(c(c1)OC)OC)OC | InChi: | InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | 1-(3,4,5-trimethoxyphenyl)methanamine |
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| W0V | Name: | N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide | Formula: | C12 H15 N3 O | SMILES: | n1c(CNC(=O)C(C)C)nc2c1cccc2 | InChi: | InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide |
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| W0Y | Name: | N-methyl-4-sulfamoylbenzamide | Formula: | C8 H10 N2 O3 S | SMILES: | NS(c1ccc(cc1)C(NC)=O)(=O)=O | InChi: | InChI=1S/C8H10N2O3S/c1-10-8(11)6-2-4-7(5-3-6)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-methyl-4-sulfamoylbenzamide |
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| W1D | Name: | (4-acetylphenoxy)acetic acid | Formula: | C10 H10 O4 | SMILES: | c1cc(ccc1OCC(O)=O)C(C)=O | InChi: | InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (4-acetylphenoxy)acetic acid |
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| W1J | Name: | N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide | Formula: | C9 H11 N5 O2 | SMILES: | n2nc(NC(=O)c1ccco1)nn2CCC | InChi: | InChI=1S/C9H11N5O2/c1-2-5-14-12-9(11-13-14)10-8(15)7-4-3-6-16-7/h3-4,6H,2,5H2,1H3,(H,10,12,15) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide |
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| W1M | Name: | 3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid | Formula: | C12 H11 N3 O3 | SMILES: | n2c(C(=O)Nc1cc(ccc1)C(=O)O)ccn2C | InChi: | InChI=1S/C12H11N3O3/c1-15-6-5-10(14-15)11(16)13-9-4-2-3-8(7-9)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18) | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | 3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid |
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| W1Y | Name: | N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine | Formula: | C11 H13 N3 | SMILES: | n1n(cc(CNC)c1)c2ccccc2 | InChi: | InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine |
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| W24 | Name: | (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide | Formula: | C9 H18 N2 O3 S | SMILES: | N1(CCCC(C1C)C(NC)=O)S(C)(=O)=O | InChi: | InChI=1S/C9H18N2O3S/c1-7-8(9(12)10-2)5-4-6-11(7)15(3,13)14/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide |
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| W27 | Name: | 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one | Formula: | C12 H14 N2 O | SMILES: | n1cccc2c1CC3CCC2N3C(=O)C | InChi: | InChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one |
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| W2M | Name: | (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one | Formula: | C12 H14 N2 O | SMILES: | N3C2(Cc1c(cccc1)NC2=O)CCC3 | InChi: | InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m1/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one |
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| W2S | Name: | (3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid | Formula: | C12 H14 O3 | SMILES: | c1ccc(c(c1)C2C(C(=O)O)COC2)C | InChi: | InChI=1S/C12H14O3/c1-8-4-2-3-5-9(8)10-6-15-7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)/t10-,11-/m0/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid |
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| W2V | Name: | (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid | Formula: | C13 H16 O4 | SMILES: | c2c(C1CCOCC1C(O)=O)cc(cc2)OC | InChi: | InChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)/t11-,12-/m1/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid |
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| W2Y | Name: | (2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide | Formula: | C8 H16 N2 O3 S | SMILES: | NC(C1CCCN(S(C)(=O)=O)C1C)=O | InChi: | InChI=1S/C8H16N2O3S/c1-6-7(8(9)11)4-3-5-10(6)14(2,12)13/h6-7H,3-5H2,1-2H3,(H2,9,11)/t6-,7-/m0/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide |
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| W34 | Name: | (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine | Formula: | C12 H17 N O2 | SMILES: | C1(C(N)COCC1)c2cccc(c2)OC | InChi: | InChI=1S/C12H17NO2/c1-14-10-4-2-3-9(7-10)11-5-6-15-8-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3/t11-,12-/m0/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (3R,4S)-4-(3-methoxyphenyl)oxan-3-amine |
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| W3Y | Name: | (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione | Formula: | C10 H9 Cl N2 O2 | SMILES: | N2C(N(c1ccc(cc1)Cl)C(C2=O)C)=O | InChi: | InChI=1S/C10H9ClN2O2/c1-6-9(14)12-10(15)13(6)8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,14,15)/t6-/m0/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-01-08 | Release date: | 2021-01-13 | Identifier: | (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione |
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