 | | BS8 | | Name: | 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine | | Formula: | C11 H8 F N5 | | SMILES: | Nc1[nH]c2c(ccnc2n1)c3ccncc3F | | InChi: | InChI=1S/C11H8FN5/c12-8-5-14-3-1-6(8)7-2-4-15-10-9(7)16-11(13)17-10/h1-5H,(H3,13,15,16,17) | | Definition date: | 2017-10-12 | | Last modified: | 2018-10-26 | | Release date: | 2018-10-31 | | Identifier: | 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine |
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 | | BSW | | Name: | 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine | | Formula: | C12 H8 F N3 | | SMILES: | Fc1cnccc1c2ccnc3[nH]ccc23 | | InChi: | InChI=1S/C12H8FN3/c13-11-7-14-4-1-9(11)8-2-5-15-12-10(8)3-6-16-12/h1-7H,(H,15,16) | | Definition date: | 2017-10-12 | | Last modified: | 2018-10-26 | | Release date: | 2018-10-31 | | Identifier: | 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine |
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 | | BU5 | | Name: | [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol | | Formula: | C11 H9 N3 O S | | SMILES: | OCc1csc(n1)c2ccnc3[nH]ccc23 | | InChi: | InChI=1S/C11H9N3OS/c15-5-7-6-16-11(14-7)9-2-4-13-10-8(9)1-3-12-10/h1-4,6,15H,5H2,(H,12,13) | | Definition date: | 2017-10-12 | | Last modified: | 2018-10-26 | | Release date: | 2018-10-31 | | Identifier: | [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol |
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 | | BU8 | | Name: | 1~{H}-imidazo[4,5-b]pyridin-2-amine | | Formula: | C6 H6 N4 | | SMILES: | Nc1[nH]c2cccnc2n1 | | InChi: | InChI=1S/C6H6N4/c7-6-9-4-2-1-3-8-5(4)10-6/h1-3H,(H3,7,8,9,10) | | Definition date: | 2017-10-12 | | Last modified: | 2018-10-26 | | Release date: | 2018-10-31 | | Identifier: | 1~{H}-imidazo[4,5-b]pyridin-2-amine |
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 | | F8D | | Name: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | | Formula: | C13 H14 Cl N O3 | | SMILES: | c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO | | InChi: | InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1 | | Definition date: | 2018-03-13 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
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 | | JJP | | Name: | (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol | | Formula: | C15 H18 N2 O | | SMILES: | c1c2c4c(n(C)c2ccc1)C3C(CNC(C3)C4)O | | 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 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol |
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 | | JMY | | Name: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one | | Formula: | C13 H14 F N O3 | | SMILES: | c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)CO)F | | InChi: | InChI=1S/C13H14FNO3/c1-7(17)15-5-8(6-16)12-11(15)9-3-2-4-10(14)13(9)18-12/h2-4,8,11-12,16H,5-6H2,1H3/t8-,11-,12-/m0/s1 | | Definition date: | 2018-09-11 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one |
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 | | JPV | | Name: | (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol | | Formula: | C14 H16 N2 O | | SMILES: | c21nc3C4C(O)CNC(Cc3c1cccc2)C4 | | InChi: | InChI=1S/C14H16N2O/c17-13-7-15-8-5-10-9-3-1-2-4-12(9)16-14(10)11(13)6-8/h1-4,8,11,13,15-17H,5-7H2/t8-,11+,13-/m0/s1 | | Definition date: | 2018-09-12 | | Last modified: | 2018-10-05 | | Release date: | 2018-10-10 | | Identifier: | (2R,5R,6S)-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol |
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 | | H94 | | Name: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile | | Formula: | C19 H16 F6 N6 O2 | | SMILES: | c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O | | InChi: | InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1 | | Definition date: | 2018-06-18 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile |
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 | | E0M | | Name: | 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one | | Formula: | C16 H14 N6 O2 | | SMILES: | CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)c3nnnn3)N)=O)c4 | | InChi: | InChI=1S/C16H14N6O2/c1-7(2)8-3-4-12-9(5-8)13(23)10-6-11(15-19-21-22-20-15)14(17)18-16(10)24-12/h3-7H,1-2H3,(H2,17,18)(H,19,20,21,22) | | Definition date: | 2017-11-20 | | Last modified: | 2018-09-21 | | Release date: | 2018-09-26 | | Identifier: | 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one |
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 | | E0P | | Name: | ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate | | Formula: | C18 H18 N2 O4 | | SMILES: | CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O | | InChi: | InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20) | | Definition date: | 2017-11-20 | | Last modified: | 2018-09-21 | | Release date: | 2018-09-26 | | Identifier: | ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate |
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 | | E0S | | Name: | 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide | | Formula: | C17 H15 N7 O3 | | SMILES: | CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)C(Nc3nnnn3)=O)N)=O)c4 | | InChi: | InChI=1S/C17H15N7O3/c1-7(2)8-3-4-12-9(5-8)13(25)10-6-11(14(18)19-16(10)27-12)15(26)20-17-21-23-24-22-17/h3-7H,1-2H3,(H2,18,19)(H2,20,21,22,23,24,26) | | Definition date: | 2017-11-20 | | Last modified: | 2018-09-21 | | Release date: | 2018-09-26 | | Identifier: | 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide |
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 | | FJ7 | | Name: | (1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | | Formula: | C30 H31 F N4 O3 | | SMILES: | c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C6c5c(c4ccccc4n5)CC(N6)C(=O)O)F | | InChi: | InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m1/s1 | | Definition date: | 2018-04-02 | | Last modified: | 2018-09-14 | | Release date: | 2018-09-19 | | Identifier: | (1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid |
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 | | EPW | | Name: | Cystargolide B- bound form | | Formula: | C17 H30 N2 O7 | | SMILES: | CC(C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(C)C)C(O)=O | | InChi: | InChI=1S/C17H30N2O7/c1-7(2)10(16(23)24)13(20)15(22)18-11(8(3)4)14(21)19-12(9(5)6)17(25)26/h7-13,20H,1-6H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10-,11-,12-,13+/m0/s1 | | Definition date: | 2018-04-06 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid |
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 | | EQ2 | | Name: | 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid | | Formula: | C14 H10 N2 O3 | | SMILES: | CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O | | InChi: | InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19) | | Definition date: | 2018-04-07 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid |
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 | | AO8 | | Name: | [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid | | Formula: | C18 H20 B N3 O4 S | | SMILES: | OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23 | | InChi: | InChI=1S/C18H20BN3O4S/c23-19(24)17-6-2-1-4-15(17)13-21-10-11-22-27(25,26)18-7-3-5-14-12-20-9-8-16(14)18/h1-9,12,21-24H,10-11,13H2 | | Definition date: | 2017-08-22 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid |
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 | | X26 | | Name: | 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Formula: | C37 H48 N8 O3 | | SMILES: | O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4)Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C)CC7 | | InChi: | InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40) | | Definition date: | 2018-02-26 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
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 | | FND | | Name: | 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Formula: | C34 H44 N8 O3 | | SMILES: | c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(CC)C)c5n6)C | | InChi: | InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m0/s1 | | Definition date: | 2018-04-10 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
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 | | B5T | | Name: | 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide | | Formula: | C18 H14 N4 O2 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2 | | InChi: | InChI=1S/C18H14N4O2S/c19-25(23,24)15-5-3-12(4-6-15)14-8-16-17(11-22-18(16)21-10-14)13-2-1-7-20-9-13/h1-11H,(H,21,22)(H2,19,23,24) | | Definition date: | 2017-09-19 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide |
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 | | B5Z | | Name: | ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide | | Formula: | C23 H26 N6 O3 S | | SMILES: | O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3 | | InChi: | InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30) | | Definition date: | 2017-09-19 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide |
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 | | B7W | | Name: | 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline | | Formula: | C18 H14 N4 | | SMILES: | Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2 | | InChi: | InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22) | | Definition date: | 2017-09-20 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline |
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 | | EX1 | | Name: | 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Formula: | C33 H42 N8 O3 | | SMILES: | C1(CCN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O)c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C | | InChi: | InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36) | | Definition date: | 2018-02-08 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
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 | | F2S | | Name: | 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Formula: | C34 H44 N8 O3 | | SMILES: | c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(C)CC)c5n6)C | | InChi: | InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m1/s1 | | Definition date: | 2018-02-26 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
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 | | F3J | | Name: | 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Formula: | C34 H42 N8 O3 | | SMILES: | C1C(CCN(C1)C(=O)c2ccc(c(c2)OC)Nc3nc5c(cn3)N(C(=O)c4c(cccc4)N5C6CCC6)C)N7CCN(C)CC7 | | InChi: | InChI=1S/C34H42N8O3/c1-38-17-19-40(20-18-38)24-13-15-41(16-14-24)32(43)23-11-12-27(30(21-23)45-3)36-34-35-22-29-31(37-34)42(25-7-6-8-25)28-10-5-4-9-26(28)33(44)39(29)2/h4-5,9-12,21-22,24-25H,6-8,13-20H2,1-3H3,(H,35,36,37) | | Definition date: | 2018-02-26 | | Last modified: | 2018-08-24 | | Release date: | 2018-08-29 | | Identifier: | 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
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 | | E4V | | Name: | 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine | | Formula: | C11 H10 N6 | | SMILES: | n1ccc2c1nc(cc2c3cnc(cn3)N)N | | InChi: | InChI=1S/C11H10N6/c12-9-3-7(6-1-2-14-11(6)17-9)8-4-16-10(13)5-15-8/h1-5H,(H2,13,16)(H3,12,14,17) | | Definition date: | 2017-12-04 | | Last modified: | 2018-08-17 | | Release date: | 2018-08-22 | | Identifier: | 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine |
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