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LTZ
LTZ
表記:(5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
組成式:C36 H43 Cl2 N5 O3 S
SMILES:O=C(N6C(C)CN(C(=O)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)C(CC)CC5)CC6)C
InChi:InChI=1S/C36H43Cl2N5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3/t22-,28-,29+,32-,36+/m1/s1
定義日:2013-02-19
最終更新日:2013-05-31
公開日:2013-06-05
識別子（ID）:1-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-ethylpyrrolidin-2-yl]carbonyl}-2-methylpiperazin-1-yl]ethanone
1RS
1RS
表記:1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
組成式:C13 H15 N5
SMILES:n4c1nccc1c2c(ncn2C3CCNCC3)c4
InChi:InChI=1S/C13H15N5/c1-4-14-5-2-9(1)18-8-17-11-7-16-13-10(12(11)18)3-6-15-13/h3,6-9,14H,1-2,4-5H2,(H,15,16)
定義日:2013-05-23
最終更新日:2013-05-24
公開日:2013-05-29
識別子（ID）:1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
1J3
1J3
表記:4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
組成式:C28 H37 F N8 O3
SMILES:O=C(NN1CCN(CC1)C)c5ccc(Nc4nc3N(C2CCCC2)CC(F)(/C=C)C(=O)N(c3cn4)C)c(OC)c5
InChi:InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/t28-/m1/s1
定義日:2013-02-12
最終更新日:2013-05-24
公開日:2013-05-29
識別子（ID）:4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
1J4
1J4
表記:4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
組成式:C27 H34 F3 N7 O3
SMILES:FC5(F)C(=O)N(c1c(nc(nc1)Nc3c(OC)cc(C(=O)NC2CCN(C)CC2)c(F)c3)N(C4CCCC4)C5)C
InChi:InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)
定義日:2013-02-12
最終更新日:2013-05-24
公開日:2013-05-29
識別子（ID）:4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
15T
15T
表記:3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
組成式:C19 H23 N5 O
SMILES:N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
定義日:2013-02-14
最終更新日:2013-05-17
公開日:2013-05-22
識別子（ID）:3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
C5I
C5I
表記:3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
組成式:C15 H15 N7 O
SMILES:N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
InChi:InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
定義日:2012-12-10
最終更新日:2013-05-17
公開日:2013-05-22
識別子（ID）:3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
1J5
1J5
表記:trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
組成式:C17 H19 N5 O
SMILES:N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
定義日:2013-02-14
最終更新日:2013-05-17
公開日:2013-05-22
識別子（ID）:trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
1J6
1J6
表記:(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
組成式:C18 H21 N5 O
SMILES:N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
定義日:2013-02-14
最終更新日:2013-05-17
公開日:2013-05-22
識別子（ID）:(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
1OC
1OC
表記:N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C26 H24 F2 N8 O
SMILES:Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F
InChi:InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1
定義日:2013-04-09
最終更新日:2013-05-10
公開日:2013-05-15
識別子（ID）:N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SS8
SS8
表記:3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID
組成式:C15 H11 N O3
SMILES:O=C(O)c3cc2occ(C=C/c1ccccc1)c2n3
InChi:InChI=1S/C15H11NO3/c17-15(18)12-8-13-14(16-12)11(9-19-13)7-6-10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/b7-6-
定義日:2013-02-15
最終更新日:2013-05-10
公開日:2013-05-15
識別子（ID）:3-[(Z)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid
690
690
表記:5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
組成式:C29 H28 B F N2 O6 S
SMILES:O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C
InChi:InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1
定義日:2013-04-26
最終更新日:2013-05-03
公開日:2013-05-08
識別子（ID）:5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
1C0
1C0
表記:5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
組成式:C28 H25 B F2 N2 O6 S
SMILES:Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
InChi:InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)
定義日:2013-04-26
最終更新日:2013-05-03
公開日:2013-05-08
識別子（ID）:5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
1MJ
1MJ
表記:1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
組成式:C8 H6 N2 O
SMILES:O=Cc1cc2c(nc1)ccn2
InChi:InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H
定義日:2013-03-29
最終更新日:2013-04-26
公開日:2013-05-01
識別子（ID）:1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
1LW
1LW
表記:5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
組成式:C11 H12 N2 S
SMILES:n1c3c(c(c2c1scc2)N)CCCC3
InChi:InChI=1S/C11H12N2S/c12-10-7-3-1-2-4-9(7)13-11-8(10)5-6-14-11/h5-6H,1-4H2,(H2,12,13)
定義日:2013-03-24
最終更新日:2013-04-26
公開日:2013-05-01
識別子（ID）:5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
1LZ
1LZ
表記:1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
組成式:C8 H8 N2 O
SMILES:n1cc(cc2c1ccn2)CO
InChi:InChI=1S/C8H8N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-4,9,11H,5H2
定義日:2013-03-25
最終更新日:2013-04-26
公開日:2013-05-01
識別子（ID）:1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
IQ6
IQ6
表記:6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
組成式:C18 H19 Cl N4
SMILES:Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
InChi:InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
定義日:2013-01-24
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
574
574
表記:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
組成式:C18 H22 B N6 O8 P
SMILES:O1B(OC4C1C(OC4n2c3ncnc(N)c3nc2)COP(O)O)c5ccccc5C(O)CN
InChi:InChI=1S/C18H22BN6O7P/c20-5-11(26)9-3-1-2-4-10(9)19-31-14-12(6-29-33(27)28)30-18(15(14)32-19)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H2,21,22,23)/t11-,12-,14-,15-,18-/m1/s1
定義日:2013-01-21
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
T28
T28
表記:11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
組成式:C15 H13 Br N4
SMILES:Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N
InChi:InChI=1S/C15H13BrN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)
定義日:2013-01-11
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
DJF
DJF
表記:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
組成式:C20 H24 B N5 O10 P
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34
InChi:InChI=1S/C20H22BN5O9P/c22-18-15-19(24-9-23-18)26(10-25-15)20-17-16(13(33-20)8-32-36(28)29)34-21(35-17)14-11(7-31-21)3-1-4-12(14)30-6-2-5-27/h1,3-4,9-10,13,16-17,20,27H,2,5-8H2,(H2,22,23,24)/q-1/t13-,16-,17-,20-,21+/m1/s1
定義日:2013-01-21
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
1JE
1JE
表記:[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
組成式:C16 H17 Cl2 N O3
SMILES:O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
InChi:InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
定義日:2013-02-15
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
0U0
0U0
表記:3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
組成式:C18 H15 N11
SMILES:n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
InChi:InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)
定義日:2012-06-12
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
1LC
1LC
表記:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
組成式:C18 H14 N4 O2
SMILES:N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
InChi:InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
定義日:2013-03-18
最終更新日:2013-04-05
公開日:2013-04-10
識別子（ID）:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
647
647
表記:5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
組成式:C21 H17 F3 N4
SMILES:FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cccnc3nc4
InChi:InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
定義日:2012-11-12
最終更新日:2013-03-22
公開日:2013-03-27
識別子（ID）:5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
64M
64M
表記:5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
組成式:C22 H19 F3 N4 O
SMILES:FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
InChi:InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
定義日:2012-11-12
最終更新日:2013-03-22
公開日:2013-03-27
識別子（ID）:5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
X7A
X7A
表記:[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
組成式:C13 H28 B N2 O5
SMILES:O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
定義日:2012-11-16
最終更新日:2013-03-15
公開日:2013-03-20
識別子（ID）:[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

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