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0VG
0VG
表記:N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
組成式:C22 H22 N6
SMILES:n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
InChi:InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1
定義日:2012-07-12
最終更新日:2013-01-25
公開日:2013-01-25
識別子（ID）:N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
4I5
4I5
表記:(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
組成式:C14 H15 Cl N2 O
SMILES:Clc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3
InChi:InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1
定義日:2012-12-10
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
19Q
19Q
表記:2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C15 H20 N4 O2
SMILES:O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
InChi:InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1
定義日:2012-11-12
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
19R
19R
表記:2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C15 H20 N4 O2
SMILES:O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
InChi:InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1
定義日:2012-11-12
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
19S
19S
表記:2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C18 H23 N5 O2
SMILES:O=C(N1CCCCC1)C(NC(=O)c3c2nc(cnc2nc3)C4CC4)C
InChi:InChI=1S/C18H23N5O2/c1-11(18(25)23-7-3-2-4-8-23)21-17(24)13-9-19-16-15(13)22-14(10-20-16)12-5-6-12/h9-12H,2-8H2,1H3,(H,19,20)(H,21,24)/t11-/m1/s1
定義日:2012-11-12
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
933
933
表記:2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C16 H22 N4 O
SMILES:O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(C)(C)C
InChi:InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
定義日:2012-11-12
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
LMB
LMB
表記:Leptomycin B, bound form
組成式:C33 H52 O7
SMILES:O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC
InChi:InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
定義日:2012-10-11
最終更新日:2013-01-04
公開日:2013-01-04
識別子（ID）:(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid
LBF
LBF
表記:Leptomycin B
組成式:C33 H48 O6
SMILES:O=C(O)C=C(/C)CC(C)C(O)C(C(=O)C(/C=C(/C=C/CC(/C=C(C=CC1OC(=O)C=CC1C)CC)C)C)C)C
InChi:InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
定義日:2012-10-11
最終更新日:2013-01-04
公開日:2013-01-04
識別子（ID）:(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
M61
M61
表記:N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
組成式:C28 H32 N6 O5 S
SMILES:O=C4c1cc(ccc1C=Cc5ncc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC6OCCOC6)C
InChi:InChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1
定義日:2011-03-23
最終更新日:2013-01-03
識別子（ID）:N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
HPJ
HPJ
表記:1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
組成式:C22 H21 N3 O3
SMILES:O=C4C=C(c1ccccc1)C=C(c2cc3ccn(c3nc2)CCCOC)N4O
InChi:InChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
定義日:2012-08-24
最終更新日:2012-12-07
公開日:2012-12-07
識別子（ID）:1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
3RC
3RC
表記:3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
組成式:C16 H13 N5
SMILES:n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
InChi:InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)
定義日:2011-04-11
最終更新日:2012-11-29
識別子（ID）:3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
0WP
0WP
表記:3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
組成式:C25 H20 F2 N6 O3
SMILES:N#CC(c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C
InChi:InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)
定義日:2012-07-27
最終更新日:2012-11-09
公開日:2012-11-09
識別子（ID）:3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
0UJ
0UJ
表記:N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
組成式:C17 H21 N5 O2 S
SMILES:O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC4CCC5C4)C
InChi:InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
定義日:2012-06-18
最終更新日:2012-11-02
公開日:2012-11-02
識別子（ID）:N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
916
916
表記:N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
組成式:C26 H38 N2 O3 S
SMILES:O=C(NC(Cc1ccccc1)C(O)CNC2c3cc(sc3OC(C2)(C)C)CC(C)(C)C)C
InChi:InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/t21-,22-,23+/m0/s1
定義日:2012-05-22
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
4FJ
4FJ
表記:1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
組成式:C30 H30 F N5 O2
SMILES:Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7
InChi:InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
定義日:2012-06-20
最終更新日:2012-10-19
公開日:2012-10-19
識別子（ID）:1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
0K9
0K9
表記:(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
組成式:C33 H44 N4 O4 S
SMILES:O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C)(C)C)Cc4cccc(c4)c5nccs5)C(OC)C
InChi:InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
定義日:2012-01-31
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
0MP
0MP
表記:N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
組成式:C28 H38 F N3 O3
SMILES:CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
InChi:InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
定義日:2012-03-02
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide
H90
H90
表記:6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C26 H18 N4 O3
SMILES:O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4ccccc4)cc5
InChi:InChI=1S/C26H18N4O3/c31-24(19-4-2-1-3-5-19)20-8-6-18(7-9-20)23-14-21(26(32)33)22-15-28-30(25(22)29-23)16-17-10-12-27-13-11-17/h1-15H,16H2,(H,32,33)
定義日:2011-09-30
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
HK0
HK0
表記:3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
組成式:C26 H26 N4 O6
SMILES:[O-][N+](=O)c1ccc(cc1OC)c4ccc5C(=O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4
InChi:InChI=1S/C26H26N4O6/c1-34-24-16-18(6-8-22(24)30(32)33)17-5-7-19-21(15-17)27-25-20(28-26(19)31)3-2-4-23(25)36-14-11-29-9-12-35-13-10-29/h2-8,15-16,27H,9-14H2,1H3,(H,28,31)
定義日:2012-07-02
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
H89
H89
表記:6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C26 H20 N4 O3
SMILES:O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(OCc4ccccc4)cc5
InChi:InChI=1S/C26H20N4O3/c31-26(32)22-14-24(20-6-8-21(9-7-20)33-17-19-4-2-1-3-5-19)29-25-23(22)15-28-30(25)16-18-10-12-27-13-11-18/h1-15H,16-17H2,(H,31,32)
定義日:2011-09-30
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
0N3
0N3
表記:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
組成式:C9 H12 B N O6 S
SMILES:O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O
InChi:InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
定義日:2012-03-13
最終更新日:2012-09-21
公開日:2012-09-21
識別子（ID）:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
0N4
0N4
表記:[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C8 H10 B N5 O4 S
SMILES:O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)
定義日:2012-03-13
最終更新日:2012-09-21
公開日:2012-09-21
識別子（ID）:[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0NA
0NA
表記:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
組成式:C7 H9 B N6 O4 S
SMILES:O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
定義日:2012-03-16
最終更新日:2012-09-21
公開日:2012-09-21
識別子（ID）:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
0NB
0NB
表記:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C8 H9 B Cl N5 O4 S
SMILES:O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)
定義日:2012-03-16
最終更新日:2012-09-21
公開日:2012-09-21
識別子（ID）:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0ND
0ND
表記:[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
組成式:C8 H9 B Cl N5 O4 S
SMILES:O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H9BClN5O4S/c10-6-3-5(8-12-14-15-13-8)1-2-7(6)20(18,19)11-4-9(16)17/h1-3,11,16-17H,4H2,(H,12,13,14,15)
定義日:2012-03-16
最終更新日:2012-09-21
公開日:2012-09-21
識別子（ID）:[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

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