 | | Z8G | | 表記: | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide | | 組成式: | C26 H25 F8 N O4 S | | SMILES: | c1(C(C(F)(F)F)(F)C(F)(F)F)cc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(O)(C)C)S(=O)(c4ccc(cc4)F)=O | | InChi: | InChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1 | | 定義日: | 2020-11-17 | | 最終更新日: | 2021-02-19 | | 公開日: | 2021-02-24 | | 識別子（ID）: | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide |
|
 | | EYF | | 表記: | 1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide | | 組成式: | C16 H15 N3 O3 | | SMILES: | COc1cccc(Cn2ccc3cc(cnc23)C(=O)NO)c1 | | InChi: | InChI=1S/C16H15N3O3/c1-22-14-4-2-3-11(7-14)10-19-6-5-12-8-13(16(20)18-21)9-17-15(12)19/h2-9,21H,10H2,1H3,(H,18,20) | | 定義日: | 2020-02-19 | | 最終更新日: | 2021-02-19 | | 公開日: | 2021-02-24 | | 識別子（ID）: | 1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide |
|
 | | EYL | | 表記: | ~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide | | 組成式: | C15 H13 N3 O2 | | SMILES: | ONC(=O)c1ccnc2n(Cc3ccccc3)ccc12 | | InChi: | InChI=1S/C15H13N3O2/c19-15(17-20)13-6-8-16-14-12(13)7-9-18(14)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,17,19) | | 定義日: | 2020-02-19 | | 最終更新日: | 2021-02-19 | | 公開日: | 2021-02-24 | | 識別子（ID）: | ~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide |
|
 | | Y34 | | 表記: | 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid | | 組成式: | C7 H6 O4 S | | SMILES: | C2COc1c(csc1C(=O)O)O2 | | InChi: | InChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9) | | 定義日: | 2021-02-01 | | 最終更新日: | 2021-02-12 | | 公開日: | 2021-02-17 | | 識別子（ID）: | 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid |
|
 | | UF4 | | 表記: | 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine | | 組成式: | C26 H25 N5 O3 | | SMILES: | CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C | | InChi: | InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1 | | 定義日: | 2020-05-14 | | 最終更新日: | 2021-02-05 | | 公開日: | 2021-02-10 | | 識別子（ID）: | 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine |
|
 | | O3B | | 表記: | (4-sulfamoylphenyl)boronic acid | | 組成式: | C6 H8 B N O4 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)B(O)O | | InChi: | InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,(H2,8,11,12) | | 定義日: | 2020-01-22 | | 最終更新日: | 2021-01-29 | | 公開日: | 2021-02-03 | | 識別子（ID）: | (4-sulfamoylphenyl)boronic acid |
|
 | | W8Y | | 表記: | (5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone | | 組成式: | C24 H21 N5 O3 | | SMILES: | c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4ccccc4)nn5C)O)O | | InChi: | InChI=1S/C24H21N5O3/c1-28-22(12-18(27-28)15-6-3-2-4-7-15)26-19-10-17(30)11-21(31)23(19)24(32)29-13-16-8-5-9-25-20(16)14-29/h2-12,26,30-31H,13-14H2,1H3 | | 定義日: | 2020-09-30 | | 最終更新日: | 2021-01-22 | | 公開日: | 2021-01-27 | | 識別子（ID）: | (5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone |
|
 | | S2B | | 表記: | 3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one | | 組成式: | C16 H12 B2 O8 | | SMILES: | O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12 | | InChi: | InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+ | | 定義日: | 2019-08-20 | | 最終更新日: | 2021-01-22 | | 公開日: | 2021-01-27 | | 識別子（ID）: | 3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one |
|
 | | FZA | | 表記: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one | | 組成式: | C21 H21 N3 O3 | | SMILES: | c1ccc5c(c1OC)C(N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O | | InChi: | InChI=1S/C21H21N3O3/c1-23-14-7-5-9-16(27-3)18(14)21(25)24-11-10-12-17-13(22-19(12)20(23)24)6-4-8-15(17)26-2/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1 | | 定義日: | 2018-04-27 | | 最終更新日: | 2021-01-15 | | 公開日: | 2021-01-20 | | 識別子（ID）: | (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one |
|
 | | W27 | | 表記: | 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one | | 組成式: | 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 | | 定義日: | 2020-09-24 | | 最終更新日: | 2021-01-08 | | 公開日: | 2021-01-13 | | 識別子（ID）: | 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one |
|
 | | W41 | | 表記: | 6-chlorotetrazolo[1,5-b]pyridazine | | 組成式: | C4 H2 Cl N5 | | SMILES: | n2nc1n(nc(Cl)cc1)n2 | | InChi: | InChI=1S/C4H2ClN5/c5-3-1-2-4-6-8-9-10(4)7-3/h1-2H | | 定義日: | 2020-09-24 | | 最終更新日: | 2021-01-08 | | 公開日: | 2021-01-13 | | 識別子（ID）: | 6-chlorotetrazolo[1,5-b]pyridazine |
|
 | | W44 | | 表記: | (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol | | 組成式: | C15 H18 N2 O | | SMILES: | N3C4Cc2c1c(cccc1)n(c2C(C(C3)O)C4)C | | InChi: | InChI=1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14+/m1/s1 | | 定義日: | 2020-09-24 | | 最終更新日: | 2021-01-08 | | 公開日: | 2021-01-13 | | 識別子（ID）: | (2S,5R,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol |
|
 | | WQA | | 表記: | 2H-pyrazolo[3,4-b]pyridin-5-amine | | 組成式: | C6 H6 N4 | | SMILES: | n1c2c(cc(N)c1)cnn2 | | InChi: | InChI=1S/C6H6N4/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,7H2,(H,8,9,10) | | 定義日: | 2020-11-04 | | 最終更新日: | 2021-01-08 | | 公開日: | 2021-01-13 | | 識別子（ID）: | 2H-pyrazolo[3,4-b]pyridin-5-amine |
|
 | | WQJ | | 表記: | 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine | | 組成式: | C8 H10 N2 O | | SMILES: | Nc2cnc1CCOCc1c2 | | InChi: | InChI=1S/C8H10N2O/c9-7-3-6-5-11-2-1-8(6)10-4-7/h3-4H,1-2,5,9H2 | | 定義日: | 2020-11-04 | | 最終更新日: | 2021-01-08 | | 公開日: | 2021-01-13 | | 識別子（ID）: | 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine |
|
 | | S65 | | 表記: | heptachlor endo-epoxide | | 組成式: | C10 H5 Cl7 O | | SMILES: | Cl[CH]1[CH]2O[CH]2[CH]3[CH]1[C]4(Cl)C(=C(Cl)[C]3(Cl)C4(Cl)Cl)Cl | | InChi: | InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8+,9-/m0/s1 | | 別名: | (1aR,1bR,5aS,6R,6aR)-2,3,4,5,6,7,7-heptachloro-1a,1b,5,5a,6,6a-hexahydro-2H-2,5-methanoindeno[1,2-b]oxirene | | 定義日: | 2020-11-10 | | 最終更新日: | 2021-01-08 | | 公開日: | 2021-01-13 |
|
 | | M7H | | 表記: | 1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone | | 組成式: | C21 H24 N4 O2 | | SMILES: | COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)C(C)=O | | InChi: | InChI=1S/C21H24N4O2/c1-14(26)25-10-8-16(9-11-25)20-12-18-21(24(20)2)22-13-19(23-18)15-4-6-17(27-3)7-5-15/h4-7,12-13,16H,8-11H2,1-3H3 | | 定義日: | 2019-10-03 | | 最終更新日: | 2020-12-18 | | 公開日: | 2020-12-23 | | 識別子（ID）: | 1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone |
|
 | | Q6E | | 表記: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide | | 組成式: | C22 H28 Cl N5 O2 | | SMILES: | CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34 | | InChi: | InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 | | 定義日: | 2020-05-22 | | 最終更新日: | 2020-12-18 | | 公開日: | 2020-12-23 | | 識別子（ID）: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide |
|
 | | RXN | | 表記: | (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide | | 組成式: | C24 H22 Cl N5 O4 | | SMILES: | CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O | | InChi: | InChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1 | | 別名: | 6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide | | 定義日: | 2020-10-31 | | 最終更新日: | 2020-12-18 | | 公開日: | 2020-12-23 | | 識別子（ID）: | 6-[(3~{S})-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide |
|
 | | EJ6 | | 表記: | 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide | | 組成式: | C22 H24 Cl F N4 O5 S | | SMILES: | C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C | | InChi: | InChI=1S/C22H24ClFN4O5S/c1-11-5-7-15(24)17(12(11)2)13(3)18(21-25-26-22(29)33-21)27-34(30,31)16-8-6-14(23)19-20(16)32-10-9-28(19)4/h5-8,13,18,27H,9-10H2,1-4H3,(H,26,29)/t13-,18+/m1/s1 | | 定義日: | 2019-12-27 | | 最終更新日: | 2020-12-18 | | 公開日: | 2020-12-23 | | 識別子（ID）: | 5-chloranyl-~{N}-[(1~{S},2~{R})-2-(6-fluoranyl-2,3-dimethyl-phenyl)-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-sulfonamide |
|
 | | SZW | | 表記: | 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile | | 組成式: | C19 H21 Cl N6 | | SMILES: | CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23 | | InChi: | InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1 | | 定義日: | 2020-12-08 | | 最終更新日: | 2020-12-11 | | 公開日: | 2020-12-16 | | 識別子（ID）: | 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile |
|
 | | QWN | | 表記: | 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine | | 組成式: | C5 H2 Br Cl N4 | | SMILES: | Clc1nc2nn[nH]c2cc1Br | | InChi: | InChI=1S/C5H2BrClN4/c6-2-1-3-5(8-4(2)7)10-11-9-3/h1H,(H,8,9,10,11) | | 定義日: | 2020-08-14 | | 最終更新日: | 2020-12-04 | | 公開日: | 2020-12-09 | | 識別子（ID）: | 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine |
|
 | | QWW | | 表記: | 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine | | 組成式: | C5 H Br3 N4 | | SMILES: | Brc1nc2nn[nH]c2c(Br)c1Br | | InChi: | InChI=1S/C5HBr3N4/c6-1-2(7)4(8)9-5-3(1)10-12-11-5/h(H,9,10,11,12) | | 定義日: | 2020-08-17 | | 最終更新日: | 2020-12-04 | | 公開日: | 2020-12-09 | | 識別子（ID）: | 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine |
|
 | | QX2 | | 表記: | 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine | | 組成式: | C6 H2 Br3 N3 | | SMILES: | Brc1nc2nc[nH]c2c(Br)c1Br | | InChi: | InChI=1S/C6H2Br3N3/c7-2-3(8)5(9)12-6-4(2)10-1-11-6/h1H,(H,10,11,12) | | 定義日: | 2020-08-18 | | 最終更新日: | 2020-12-04 | | 公開日: | 2020-12-09 | | 識別子（ID）: | 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine |
|
 | | SJS | | 表記: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one | | 組成式: | C21 H18 F2 N6 O2 | | SMILES: | OC1CCN(CC1)C2=NC(=CC(=O)N2)c3[nH]nc4ncc(cc34)c5c(F)cccc5F | | InChi: | InChI=1S/C21H18F2N6O2/c22-14-2-1-3-15(23)18(14)11-8-13-19(27-28-20(13)24-10-11)16-9-17(31)26-21(25-16)29-6-4-12(30)5-7-29/h1-3,8-10,12,30H,4-7H2,(H,24,27,28)(H,25,26,31) | | 定義日: | 2020-03-10 | | 最終更新日: | 2020-12-04 | | 公開日: | 2020-12-09 | | 識別子（ID）: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one |
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 | | SV8 | | 表記: | 3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one | | 組成式: | C20 H16 N4 O | | SMILES: | O=C1NCc2c1[nH]cc2c3cnc4[nH]cc(Cc5ccccc5)c4c3 | | InChi: | InChI=1S/C20H16N4O/c25-20-18-17(11-24-20)16(10-21-18)14-7-15-13(8-22-19(15)23-9-14)6-12-4-2-1-3-5-12/h1-5,7-10,21H,6,11H2,(H,22,23)(H,24,25) | | 定義日: | 2020-12-02 | | 最終更新日: | 2020-12-04 | | 公開日: | 2020-12-09 | | 識別子（ID）: | 3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one |
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