 | | 1UG | | Name: | 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one | | Formula: | C20 H14 N4 O S | | SMILES: | O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4 | | InChi: | InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25) | | Definition date: | 2013-06-07 | | Last modified: | 2014-08-01 | | Release date: | 2014-08-06 | | Identifier: | 2-amino-5-(naphthalen-1-ylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one |
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 | | F76 | | Name: | 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate | | Formula: | C23 H23 N3 O5 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4 | | InChi: | InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30) | | Definition date: | 2013-07-30 | | Last modified: | 2014-08-01 | | Release date: | 2014-08-06 | | Identifier: | 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate |
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 | | N95 | | Name: | [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid | | Formula: | C7 H6 B Cl N4 O2 | | SMILES: | Clc1ncnc(c1)n2ncc(c2)B(O)O | | InChi: | InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H | | Definition date: | 2013-08-06 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid |
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 | | NG2 | | Name: | N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide | | Formula: | C29 H30 F3 N5 O2 | | SMILES: | FC(F)(F)c4cc(NC(=O)c3ccc(c(Oc2ccnc1nccc12)c3)C)ccc4CN5CCN(CC)CC5 | | InChi: | InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38) | | Definition date: | 2014-01-08 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide |
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 | | NL9 | | Name: | [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid | | Formula: | C9 H8 B Cl N2 O2 | | SMILES: | Clc1cccc(c1)n2ncc(c2)B(O)O | | InChi: | InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H | | Definition date: | 2013-08-06 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid |
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 | | 704 | | Name: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide | | Formula: | C16 H16 Cl F N6 O | | SMILES: | O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C | | InChi: | InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1 | | Definition date: | 2013-11-14 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide |
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 | | 25N | | Name: | (3,5-di-tert-butylphenyl)boronic acid | | Formula: | C14 H23 B O2 | | SMILES: | OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C | | InChi: | InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3 | | Definition date: | 2013-08-06 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | (3,5-di-tert-butylphenyl)boronic acid |
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 | | XA2 | | Name: | (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid | | Formula: | C18 H28 B Cl2 N2 O5 | | SMILES: | O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O | | InChi: | InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1 | | Definition date: | 2014-04-16 | | Last modified: | 2014-07-11 | | Release date: | 2014-07-16 | | Identifier: | {(5R)-5-amino-5-carboxy-5-[1-(3,4-dichlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-) |
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 | | 20W | | Name: | (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide | | Formula: | C29 H29 Cl2 F N4 O4 S | | SMILES: | O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C | | InChi: | InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1 | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-27 | | Release date: | 2014-07-02 | | Identifier: | (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide |
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 | | 2GK | | Name: | (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid | | Formula: | C11 H9 B O4 S | | SMILES: | O=C(O)C=Cc1c2ccccc2sc1B(O)O | | InChi: | InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+ | | Definition date: | 2014-02-21 | | Last modified: | 2014-06-19 | | Release date: | 2014-06-18 | | Identifier: | (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid |
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 | | 2EO | | Name: | 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide | | Formula: | C23 H21 N3 O3 | | SMILES: | O=C2c1ccccc1C(=NN2C)CC(=O)Nc5ccc3c(oc4c3CCCC4)c5 | | InChi: | InChI=1S/C23H21N3O3/c1-26-23(28)18-8-3-2-6-15(18)19(25-26)13-22(27)24-14-10-11-17-16-7-4-5-9-20(16)29-21(17)12-14/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27) | | Definition date: | 2013-09-30 | | Last modified: | 2014-06-06 | | Release date: | 2014-06-11 | | Identifier: | 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide |
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 | | X4D | | Name: | 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine | | Formula: | C22 H19 N5 | | SMILES: | n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C | | InChi: | InChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3 | | Definition date: | 2014-03-13 | | Last modified: | 2014-05-30 | | Release date: | 2014-06-04 | | Identifier: | 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine |
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 | | 2X4 | | Name: | (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine | | Formula: | C19 H18 Cl N3 O3 | | SMILES: | Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5 | | InChi: | InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1 | | Definition date: | 2014-04-01 | | Last modified: | 2014-05-09 | | Release date: | 2014-05-14 | | Identifier: | (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine |
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 | | 2X5 | | Name: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine | | Formula: | C19 H18 Cl N3 O3 | | SMILES: | Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5 | | InChi: | InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1 | | Definition date: | 2014-04-01 | | Last modified: | 2014-05-09 | | Release date: | 2014-05-14 | | Identifier: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine |
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 | | 2EX | | Name: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one | | Formula: | C20 H19 F N4 O3 | | SMILES: | Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5 | | InChi: | InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1 | | Definition date: | 2013-10-02 | | Last modified: | 2014-05-09 | | Release date: | 2014-05-14 | | Identifier: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one |
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 | | NHG | | Name: | BIS-NORESEROLINE | | Formula: | C11 H14 N2 O | | SMILES: | Oc1cc2c(cc1)NC3NCCC23C | | InChi: | InChI=1S/C11H14N2O/c1-11-4-5-12-10(11)13-9-3-2-7(14)6-8(9)11/h2-3,6,10,12-14H,4-5H2,1H3/t10-,11+/m1/s1 | | Definition date: | 2011-07-24 | | Last modified: | 2014-05-08 | | Identifier: | (3aS,8aR)-3a-methyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol |
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 | | RFV | | Name: | rifamycin SV | | Formula: | C37 H49 N O12 | | SMILES: | O=C(OC4C(C)C(OC)C=COC3(Oc2c(c(O)c1c(O)c(cc(O)c1c2C3O)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C4C)C)C)C)C | | InChi: | InChI=1S/C37H49NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,35,40-45H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,35+,37-/m0/s1 | | Definition date: | 2014-01-30 | | Last modified: | 2014-05-02 | | Release date: | 2014-05-07 | | Identifier: | (1R,2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-1,5,6,9,17,19-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
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 | | CYC | | Name: | PHYCOCYANOBILIN | | Formula: | C33 H40 N4 O6 | | SMILES: | CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,19-20,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-/t19-,20-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2014-05-01 | | Identifier: | (3R,4R)-4-ethyl-3-methyl-5-methylenepyrrolidin-2-one |
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 | | SVN | | Name: | thieno[2,3-b]pyrazin-7-amine | | Formula: | C6 H5 N3 S | | SMILES: | n1c2scc(c2ncc1)N | | InChi: | InChI=1S/C6H5N3S/c7-4-3-10-6-5(4)8-1-2-9-6/h1-3H,7H2 | | Definition date: | 2014-01-08 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | thieno[2,3-b]pyrazin-7-amine |
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 | | FGH | | Name: | 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one | | Formula: | C27 H35 N3 O2 | | SMILES: | O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C | | InChi: | InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32) | | Definition date: | 2014-01-07 | | Last modified: | 2014-04-04 | | Release date: | 2014-04-09 | | Identifier: | 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one |
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 | | 2Q9 | | Name: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one | | Formula: | C26 H34 N4 O2 | | SMILES: | O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c45 | | InChi: | InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32) | | Definition date: | 2014-01-07 | | Last modified: | 2014-04-04 | | Release date: | 2014-04-09 | | Identifier: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one |
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 | | 28C | | Name: | 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol | | Formula: | C14 H15 N5 O | | SMILES: | n1nc2c(cc(nn2c1)C)NCCc3ccc(O)cc3 | | InChi: | InChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9,15,20H,6-7H2,1H3 | | Definition date: | 2013-09-06 | | Last modified: | 2014-03-07 | | Release date: | 2014-03-12 | | Identifier: | 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol |
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 | | LSJ | | Name: | N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide | | Formula: | C25 H25 N O4 S | | SMILES: | O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C | | InChi: | InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20- | | Definition date: | 2013-08-14 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide |
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 | | G7K | | Name: | trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol | | Formula: | C24 H23 F3 N6 O2 S | | SMILES: | Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5 | | InChi: | InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16- | | Definition date: | 2013-07-10 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol |
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 | | 920 | | Name: | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine | | Formula: | C23 H25 F N8 O | | SMILES: | Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5C(N)CC5(C)C6 | | InChi: | InChI=1S/C23H25FN8O/c1-11-27-7-13(8-28-11)33-22-30-20-18(14-4-12(24)5-17(26-3)19(14)29-20)21(31-22)32-9-15-16(25)6-23(15,2)10-32/h4-5,7-8,15-16,26H,6,9-10,25H2,1-3H3,(H,29,30,31)/t15-,16-,23-/m1/s1 | | Definition date: | 2013-05-21 | | Last modified: | 2014-01-10 | | Release date: | 2014-01-15 | | Identifier: | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine |
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