 | | K3M | | Name: | 2-fluoro-4-methylbenzamide | | Formula: | C8 H8 F N O | | SMILES: | c1(C(=O)N)ccc(cc1F)C | | InChi: | InChI=1S/C8H8FNO/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H2,10,11) | | Definition date: | 2018-10-25 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 2-fluoro-4-methylbenzamide |
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 | | K3P | | Name: | 5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine | | Formula: | C8 H7 Cl N4 O | | SMILES: | n1c(c(cnc1)Cl)Oc2cnn(C)c2 | | InChi: | InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3 | | Definition date: | 2018-10-25 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine |
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 | | K3S | | Name: | N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine | | Formula: | C6 H12 N4 | | SMILES: | n1(nnc(c1)CNCC)C | | InChi: | InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3 | | Definition date: | 2018-10-25 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine |
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 | | K3V | | Name: | 7,8-dimethoxyphthalazin-1(2H)-one | | Formula: | C10 H10 N2 O3 | | SMILES: | N1N=Cc2c(C1=O)c(c(OC)cc2)OC | | InChi: | InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13) | | Definition date: | 2018-10-25 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 7,8-dimethoxyphthalazin-1(2H)-one |
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 | | K3Y | | Name: | 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide | | Formula: | C10 H16 N4 O | | SMILES: | NC(=O)c2c(C1CCCNC1)nn(C)c2 | | InChi: | InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1 | | Definition date: | 2018-10-25 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide |
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 | | K41 | | Name: | 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide | | Formula: | C6 H11 N5 O | | SMILES: | n1nn(C)nc1NC(=O)C(C)C | | InChi: | InChI=1S/C6H11N5O/c1-4(2)5(12)7-6-8-10-11(3)9-6/h4H,1-3H3,(H,7,9,12) | | Definition date: | 2018-10-25 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide |
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 | | K5P | | Name: | (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid | | Formula: | C27 H27 N O4 | | SMILES: | c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C | | InChi: | InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1 | | Definition date: | 2018-10-31 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid |
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 | | K5S | | Name: | [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid | | Formula: | C29 H27 Cl F N O5 | | SMILES: | Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O | | InChi: | InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1 | | Definition date: | 2018-10-31 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid |
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 | | KHM | | Name: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid | | Formula: | C20 H20 N4 O4 | | SMILES: | c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4 | | InChi: | InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1 | | Definition date: | 2018-12-07 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid |
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 | | 30I | | Name: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide | | Formula: | C17 H23 N9 O2 | | SMILES: | COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N | | InChi: | InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27) | | Definition date: | 2018-02-16 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide |
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 | | 32I | | Name: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide | | Formula: | C18 H25 N9 O3 | | SMILES: | COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N | | InChi: | InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28) | | Definition date: | 2018-02-16 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide |
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 | | FKE | | Name: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide | | Formula: | C18 H20 N2 O3 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(CC2)c3ccccc3 | | InChi: | InChI=1S/C18H20N2O3S/c19-24(22,23)17-8-6-16(7-9-17)18(21)20-12-10-15(11-13-20)14-4-2-1-3-5-14/h1-9,15H,10-13H2,(H2,19,22,23) | | Definition date: | 2018-07-17 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide |
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 | | FKK | | Name: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide | | Formula: | C18 H20 F N3 O3 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccc(F)cc3 | | InChi: | InChI=1S/C18H20FN3O3S/c19-16-5-1-14(2-6-16)13-21-9-11-22(12-10-21)18(23)15-3-7-17(8-4-15)26(20,24)25/h1-8H,9-13H2,(H2,20,24,25) | | Definition date: | 2018-07-17 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide |
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 | | FKQ | | Name: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide | | Formula: | C18 H20 N2 O4 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3 | | InChi: | InChI=1S/C18H20N2O4S/c19-25(23,24)16-8-6-14(7-9-16)17(21)20-12-10-18(22,11-13-20)15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H2,19,23,24) | | Definition date: | 2018-07-18 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide |
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 | | 50I | | Name: | 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide | | Formula: | C20 H23 N7 O2 | | SMILES: | NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4 | | InChi: | InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28) | | Definition date: | 2018-02-15 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide |
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 | | 9UL | | Name: | (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole | | Formula: | C13 H14 N2 | | SMILES: | CN1CCCC1=C2C=Nc3ccccc23 | | InChi: | InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+ | | Definition date: | 2018-08-06 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole |
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 | | 94I | | Name: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide | | Formula: | C16 H21 N9 O | | SMILES: | NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3 | | InChi: | InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26) | | Definition date: | 2018-02-16 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide |
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 | | A8O | | Name: | 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile | | Formula: | C20 H23 N3 O2 | | SMILES: | C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O | | InChi: | InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3 | | Definition date: | 2018-10-19 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile |
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 | | CGM | | Name: | (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside | | Formula: | C31 H51 N O9 | | SMILES: | C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C | | InChi: | InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 | | Definition date: | 2017-09-22 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside |
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 | | 09I | | Name: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide | | Formula: | C20 H22 F N7 O2 | | SMILES: | NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4 | | InChi: | InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29) | | Definition date: | 2018-02-16 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide |
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 | | CVT | | Name: | 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide | | Formula: | C21 H20 N2 O4 | | SMILES: | COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23 | | InChi: | InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+ | | Definition date: | 2017-12-08 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide |
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 | | CVW | | Name: | 2-(5-methyl-1~{H}-indol-3-yl)ethanamine | | Formula: | C11 H14 N2 | | SMILES: | Cc1ccc2[nH]cc(CCN)c2c1 | | InChi: | InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 | | Definition date: | 2017-12-08 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 2-(5-methyl-1~{H}-indol-3-yl)ethanamine |
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 | | DZB | | Name: | N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide | | Formula: | C17 H15 N3 O2 S | | SMILES: | Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3 | | InChi: | InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22) | | Definition date: | 2018-02-06 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | ~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide |
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 | | E2N | | Name: | 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid | | Formula: | C13 H11 F3 N2 O4 | | SMILES: | Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F | | InChi: | InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21) | | Definition date: | 2018-02-14 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid |
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 | | EAU | | Name: | 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide | | Formula: | C16 H21 N7 O2 | | SMILES: | NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3 | | InChi: | InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24) | | Definition date: | 2018-02-15 | | Last modified: | 2018-12-14 | | Release date: | 2018-12-19 | | Identifier: | 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide |
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