 | | XLP | | Name: | 1,3-benzothiazole-6-carboxylic acid | | Formula: | C8 H5 N O2 S | | SMILES: | n1csc2cc(C(O)=O)ccc12 | | InChi: | InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11) | | Definition date: | 2020-12-18 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 1,3-benzothiazole-6-carboxylic acid |
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 | | TJJ | | Name: | 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid | | Formula: | C5 H4 N2 O3 | | SMILES: | O=C1N=CC=C(N1)C(O)=O | | InChi: | InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10) | | Definition date: | 2020-03-23 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 2-oxo-2,3-dihydropyrimidine-4-carboxylic acid |
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 | | XLV | | Name: | 3,4-dimethyl-1,2-oxazol-5-amine | | Formula: | C5 H8 N2 O | | SMILES: | n1oc(N)c(C)c1C | | InChi: | InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3 | | Definition date: | 2020-12-18 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 3,4-dimethyl-1,2-oxazol-5-amine |
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 | | XLY | | Name: | (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one | | Formula: | C10 H12 N2 O | | SMILES: | N2C(c1ccccc1NCC2C)=O | | InChi: | InChI=1S/C10H12N2O/c1-7-6-11-9-5-3-2-4-8(9)10(13)12-7/h2-5,7,11H,6H2,1H3,(H,12,13) | | Definition date: | 2020-12-18 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one |
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 | | TJP | | Name: | methyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate | | Formula: | C6 H6 N2 O3 | | SMILES: | O=C1NC(C(=O)OC)=CC=N1 | | InChi: | InChI=1S/C6H6N2O3/c1-11-5(9)4-2-3-7-6(10)8-4/h2-3H,1H3,(H,7,8,10) | | Definition date: | 2020-03-23 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | methyl 2-oxo-2,3-dihydropyrimidine-4-carboxylate |
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 | | WSY | | Name: | 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid | | Formula: | C7 H11 N3 O2 | | SMILES: | n1(CCC(=O)O)c(C)nc(n1)C | | InChi: | InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12) | | Definition date: | 2020-11-05 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid |
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 | | TJS | | Name: | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid | | Formula: | C9 H10 N2 O3 | | SMILES: | C1CCCC2=C1NC(N=C2C(O)=O)=O | | InChi: | InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14) | | Definition date: | 2020-03-23 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid |
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 | | XM4 | | Name: | N-(4-chloro-2-methylphenyl)acetamide | | Formula: | C9 H10 Cl N O | | SMILES: | N(c1ccc(cc1C)Cl)C(C)=O | | InChi: | InChI=1S/C9H10ClNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12) | | Definition date: | 2020-12-18 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | N-(4-chloro-2-methylphenyl)acetamide |
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 | | TJY | | Name: | 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid | | Formula: | C9 H6 N2 O3 | | SMILES: | O=C2N=C(C(=O)O)c1c(cccc1)N2 | | InChi: | InChI=1S/C9H6N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H,(H,12,13)(H,10,11,14) | | Definition date: | 2020-03-23 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid |
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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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 | | W04 | | Name: | N~2~-methyl-N-(4-methylpyridin-2-yl)glycinamide | | Formula: | C9 H13 N3 O | | SMILES: | N(C(=O)CNC)c1cc(ccn1)C | | InChi: | InChI=1S/C9H13N3O/c1-7-3-4-11-8(5-7)12-9(13)6-10-2/h3-5,10H,6H2,1-2H3,(H,11,12,13) | | Definition date: | 2020-09-24 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | N~2~-methyl-N-(4-methylpyridin-2-yl)glycinamide |
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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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 | | W17 | | Name: | 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide | | Formula: | C6 H9 N3 O2 | | SMILES: | n1n(cc(C(=O)N)c1)CCO | | InChi: | InChI=1S/C6H9N3O2/c7-6(11)5-3-8-9(4-5)1-2-10/h3-4,10H,1-2H2,(H2,7,11) | | Definition date: | 2020-09-24 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide |
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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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 | | UTJ | | Name: | [4-(isoquinolin-8-yl)phenyl]acetonitrile | | Formula: | C17 H12 N2 | | SMILES: | n2cc3c(c1ccc(cc1)CC#N)cccc3cc2 | | InChi: | InChI=1S/C17H12N2/c18-10-8-13-4-6-15(7-5-13)16-3-1-2-14-9-11-19-12-17(14)16/h1-7,9,11-12H,8H2 | | Definition date: | 2020-06-02 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | [4-(isoquinolin-8-yl)phenyl]acetonitrile |
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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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 | | UTM | | Name: | 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline | | Formula: | C36 H35 N5 O | | SMILES: | N7(Cc1ccc(c(c1)OCCc2ccc(cc2)c3c4c(ccc3)ccnc4)c5cnc6c5cncc6)CCN(C)CC7 | | InChi: | InChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3 | | Definition date: | 2020-06-02 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline |
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 | | W1S | | Name: | (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide | | Formula: | C8 H11 N3 O | | SMILES: | n21CCCC(c1ncc2)C(=O)N | | InChi: | InChI=1S/C8H11N3O/c9-7(12)6-2-1-4-11-5-3-10-8(6)11/h3,5-6H,1-2,4H2,(H2,9,12)/t6-/m1/s1 | | Definition date: | 2020-09-24 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | (8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-8-carboxamide |
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 | | UTS | | Name: | 1-benzyl-1H-benzimidazole | | Formula: | C14 H12 N2 | | SMILES: | c1ccc(cc1)Cn3cnc2ccccc23 | | InChi: | InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2 | | Definition date: | 2020-06-02 | | Last modified: | 2021-01-08 | | Release date: | 2021-01-13 | | Identifier: | 1-benzyl-1H-benzimidazole |
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