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B07
B07
表記:2,6 DIMETHOXYBENZAMIDOBORONIC ACID
組成式:C10 H14 B N O5
SMILES:O=C(c1c(OC)cccc1OC)NCB(O)O
InChi:InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
定義日:2011-07-27
最終更新日:2014-09-05
識別子（ID）:{[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid
4WL
4WL
表記:4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID
組成式:C7 H5 N O2 S
SMILES:O=C(O)c2cc1sccc1n2
InChi:InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
定義日:2013-02-15
最終更新日:2014-09-05
公開日:2013-05-15
識別子（ID）:4H-thieno[3,2-b]pyrrole-5-carboxylic acid
F47
F47
表記:4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
組成式:C17 H12 F N5 O
SMILES:Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
InChi:InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
定義日:2012-03-30
最終更新日:2014-09-05
公開日:2012-09-21
識別子（ID）:4-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}phenol
H34
H34
表記:(1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL
組成式:C23 H26 Cl N5 O
SMILES:Clc2ccc1c(N)c4c(nc1c2)CC5C=C(CCCCn3nnc(c3)CO)CC4C5
InChi:InChI=1S/C23H26ClN5O/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m0/s1
定義日:2011-09-14
最終更新日:2014-09-05
識別子（ID）:(1-{4-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]butyl}-1H-1,2,3-triazol-4-yl)methanol
5TF
5TF
表記:(S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
組成式:C17 H19 N7
SMILES:n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
InChi:InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1
定義日:2012-11-20
最終更新日:2014-09-05
公開日:2013-11-27
識別子（ID）:N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
HQZ
HQZ
表記:trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)
組成式:C3 H11 B N O5 S
SMILES:O=S(=O)(NC([B-](O)(O)O)C)C
InChi:InChI=1S/C3H11BNO5S/c1-3(4(6,7)8)5-11(2,9)10/h3,5-8H,1-2H3/q-1/t3-/m1/s1
定義日:2012-08-01
最終更新日:2014-09-05
公開日:2013-08-21
識別子（ID）:trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)
HUW
HUW
表記:HUPRINE W
組成式:C18 H19 Cl N2 O
SMILES:Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
InChi:InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
定義日:2012-10-06
最終更新日:2014-09-05
公開日:2013-05-29
識別子（ID）:2-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]ethanol
4K0
4K0
表記:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
組成式:C19 H12 N8
SMILES:N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
InChi:InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)
定義日:2012-03-27
最終更新日:2014-09-05
公開日:2012-09-21
識別子（ID）:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
3C7
3C7
表記:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
組成式:C7 H11 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1)CS
InChi:InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
定義日:2014-07-25
最終更新日:2014-09-05
公開日:2014-08-20
識別子（ID）:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
6XE
6XE
表記:6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
組成式:C20 H13 F N6
SMILES:Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5
InChi:InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2
定義日:2012-11-13
最終更新日:2014-09-05
公開日:2013-11-27
識別子（ID）:6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline
70B
70B
表記:Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide
組成式:C28 H36 N2 O12 S
SMILES:O=C(c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3cccc(OC)c3)C4O)CO
InChi:InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
定義日:2013-05-03
最終更新日:2014-09-05
公開日:2014-05-14
識別子（ID）:3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
2K0
2K0
表記:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
組成式:C23 H22 Cl N5 O2
SMILES:Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
InChi:InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
定義日:2014-04-07
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
2KR
2KR
表記:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
組成式:C19 H17 N5 O
SMILES:n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
InChi:InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
定義日:2014-04-09
最終更新日:2014-09-05
公開日:2014-07-23
識別子（ID）:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
AQ2
AQ2
表記:N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
組成式:C21 H25 N3 O4 S2
SMILES:O=S4(=O)CCC(NS(=O)(=O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4
InChi:InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
定義日:2012-06-03
最終更新日:2014-09-05
公開日:2013-05-01
識別子（ID）:N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(propan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
25Q
25Q
表記:2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
組成式:C18 H15 N5 O2
SMILES:O=C(c2c1nc4ccccc4nc1n(c2N)c3cccc(OC)c3)N
InChi:InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)
定義日:2014-03-14
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2A8
2A8
表記:2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
組成式:C21 H18 N2 O
SMILES:O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4
InChi:InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
定義日:2011-08-18
最終更新日:2014-09-05
識別子（ID）:2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
BZ5
BZ5
表記:(1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
組成式:C16 H16 O6 S
SMILES:O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3
InChi:InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1
定義日:2012-08-14
最終更新日:2014-09-05
公開日:2012-12-14
識別子（ID）:(1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid
C1V
C1V
表記:3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
組成式:C20 H12 N2 O3 S
SMILES:N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
InChi:InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
定義日:2013-11-14
最終更新日:2014-09-05
公開日:2013-12-25
識別子（ID）:4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
Q0B
Q0B
表記:2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
組成式:C22 H22 Cl N5 O2
SMILES:Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N
InChi:InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)
定義日:2014-03-21
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Q7M
Q7M
表記:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
組成式:C25 H18 F3 N7 O2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N
InChi:InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
定義日:2014-03-25
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
PKL
PKL
表記:N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
組成式:C21 H18 Cl N3 O S
SMILES:Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34
InChi:InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26)
定義日:2014-05-21
最終更新日:2014-09-05
公開日:2014-09-03
識別子（ID）:N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
R4L
R4L
表記:11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C35 H44 N8 O3
SMILES:O=C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C(=O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6
InChi:InChI=1S/C35H44N8O3/c1-39-18-20-41(21-19-39)25-14-16-42(17-15-25)33(44)24-12-13-28(31(22-24)46-3)37-35-36-23-30-32(38-35)43(26-8-4-5-9-26)29-11-7-6-10-27(29)34(45)40(30)2/h6-7,10-13,22-23,25-26H,4-5,8-9,14-21H2,1-3H3,(H,36,37,38)
定義日:2012-09-03
最終更新日:2014-09-05
公開日:2012-09-14
識別子（ID）:11-cyclopentyl-2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
2YK
2YK
表記:6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
組成式:C17 H16 N6 O2 S
SMILES:n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
InChi:InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3
定義日:2014-04-16
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
36X
36X
表記:4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
組成式:C12 H16 N2
SMILES:[N@H]=C1C3=C(N(C2=C1CCC2)C)CCC3
InChi:InChI=1S/C12H16N2/c1-14-10-6-2-4-8(10)12(13)9-5-3-7-11(9)14/h13H,2-7H2,1H3
定義日:2014-06-27
最終更新日:2014-08-01
公開日:2014-08-06
識別子（ID）:4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
1UE
1UE
表記:2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
組成式:C16 H12 N4 O S
SMILES:O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
InChi:InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
定義日:2013-06-07
最終更新日:2014-08-01
公開日:2014-08-06
識別子（ID）:2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

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