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N4Z
N4Z
表記:~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
組成式:C28 H27 Cl F2 N8 O5 S
SMILES:COc1nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
InChi:InChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1
定義日:2019-11-12
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
N5K
N5K
表記:3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
組成式:C23 H19 Cl F2 N8 O5 S
SMILES:COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1
InChi:InChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1
定義日:2019-11-12
最終更新日:2019-12-06
公開日:2019-12-11
識別子（ID）:3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
Q0S
Q0S
表記:5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
組成式:C13 H11 Br F5 N O5 S3
SMILES:c1(cc(ccc1O)Br)S(Nc2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O)=O
InChi:InChI=1S/C13H11BrF5NO5S3/c1-26(22,23)10-5-9(6-11(7-10)28(15,16,17,18)19)20-27(24,25)13-4-8(14)2-3-12(13)21/h2-7,20-21H,1H3
定義日:2019-09-03
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
Q0Y
Q0Y
表記:5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
組成式:C13 H11 Br Cl N O4 S
SMILES:c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC
InChi:InChI=1S/C13H11BrClNO4S/c1-20-12-5-2-8(14)6-13(12)21(18,19)16-10-7-9(15)3-4-11(10)17/h2-7,16-17H,1H3
定義日:2019-09-03
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
Q1G
Q1G
表記:5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide
組成式:C17 H15 Br N2 O4 S
SMILES:c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC2)C#N)ccc3O)(=O)=O
InChi:InChI=1S/C17H15BrN2O4S/c18-12-3-5-15(22)16(9-12)25(23,24)20-13-8-11(2-4-14(13)21)17(10-19)6-1-7-17/h2-5,8-9,20-22H,1,6-7H2
定義日:2019-09-06
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide
Q1J
Q1J
表記:5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide
組成式:C19 H16 Br N O4 S
SMILES:c1(ccc(c(c1)S(Nc3c(ccc(c2ccccc2)c3)O)(=O)=O)OC)Br
InChi:InChI=1S/C19H16BrNO4S/c1-25-18-10-8-15(20)12-19(18)26(23,24)21-16-11-14(7-9-17(16)22)13-5-3-2-4-6-13/h2-12,21-22H,1H3
定義日:2019-09-06
最終更新日:2019-11-29
公開日:2019-12-04
識別子（ID）:5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide
JBG
JBG
表記:N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
組成式:C23 H27 Cl2 N3 O5
SMILES:C1CN(CCN1C)CCOc3c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)Cl
InChi:InChI=1S/C23H27Cl2N3O5/c1-27-7-9-28(10-8-27)11-12-33-21-17(24)14-16(20(29)19(21)25)22(30)26-18(23(31)32)13-15-5-3-2-4-6-15/h2-6,14,18,29H,7-13H2,1H3,(H,26,30)(H,31,32)/t18-/m0/s1
定義日:2018-08-28
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
4FQ
4FQ
表記:4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
組成式:C28 H25 N5 O8 S2
SMILES:CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)N=Nc5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O
InChi:InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+
定義日:2015-03-17
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
NKJ
NKJ
表記:(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
組成式:C19 H19 N5 O2
SMILES:c3cc4NC(=O)c1ccccc1OCCCC(C)n2c(nnc2)c(c3)n4
InChi:InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1
定義日:2019-05-16
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
H1Z
H1Z
表記:4-butoxybenzenesulfonamide
組成式:C10 H15 N O3 S
SMILES:CCCCOc1ccc(cc1)[S](N)(=O)=O
InChi:InChI=1S/C10H15NO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H2,11,12,13)
定義日:2018-11-05
最終更新日:2019-11-15
公開日:2019-11-20
識別子（ID）:4-butoxybenzenesulfonamide
G7V
G7V
表記:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
組成式:C22 H21 N5 O
SMILES:c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4
InChi:InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1
定義日:2018-05-14
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
K8D
K8D
表記:4-(methylamino)benzene-1,2-dicarboxylic acid
組成式:C9 H9 N O4
SMILES:c1(cc(NC)ccc1C(O)=O)C(O)=O
InChi:InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
定義日:2018-11-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-(methylamino)benzene-1,2-dicarboxylic acid
K8G
K8G
表記:4-nitrobenzene-1,2-dicarboxylic acid
組成式:C8 H5 N O6
SMILES:C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O
InChi:InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
定義日:2018-11-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-nitrobenzene-1,2-dicarboxylic acid
K8J
K8J
表記:4-fluorobenzene-1,2-dicarboxylic acid
組成式:C8 H5 F O4
SMILES:c1(cc(ccc1C(O)=O)F)C(O)=O
InChi:InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
定義日:2018-11-08
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-fluorobenzene-1,2-dicarboxylic acid
KAY
KAY
表記:4-methylbenzene-1,2-dicarboxylic acid
組成式:C9 H8 O4
SMILES:C(c1cc(C)ccc1C(O)=O)(O)=O
InChi:InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
定義日:2018-11-16
最終更新日:2019-11-08
公開日:2019-11-13
識別子（ID）:4-methylbenzene-1,2-dicarboxylic acid
K4Y
K4Y
表記:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
組成式:C11 H12 N4 O3 S
SMILES:COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
InChi:InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
定義日:2018-10-30
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
QFV
QFV
表記:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
組成式:C31 H29 Cl N6 O3 S
SMILES:c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6
InChi:InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1
定義日:2019-10-24
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
EI9
EI9
表記:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
組成式:C21 H16 F N3 O5 S2
SMILES:C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
InChi:InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)
定義日:2019-08-20
最終更新日:2019-10-18
公開日:2019-10-23
識別子（ID）:3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
EI8
EI8
表記:3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
組成式:C23 H16 F N3 O5 S2
SMILES:C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O
InChi:InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)
定義日:2019-08-14
最終更新日:2019-10-11
公開日:2019-10-16
識別子（ID）:3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
KA4
KA4
表記:N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
組成式:C19 H12 Cl2 F2 N4 O3 S
SMILES:Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F
InChi:InChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26)
定義日:2018-11-16
最終更新日:2019-10-04
公開日:2019-10-09
識別子（ID）:N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
KCZ
KCZ
表記:4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol
組成式:C17 H21 N O2
SMILES:C[CH](CNCCc1ccc(O)c(O)c1)c2ccccc2
InChi:InChI=1S/C17H21NO2/c1-13(15-5-3-2-4-6-15)12-18-10-9-14-7-8-16(19)17(20)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3/t13-/m0/s1
定義日:2019-05-13
最終更新日:2019-10-04
公開日:2019-10-09
識別子（ID）:4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol
KUB
KUB
表記:4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
組成式:C17 H13 Cl F3 N3 O2 S2
SMILES:C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
InChi:InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1
定義日:2019-06-26
最終更新日:2019-09-27
公開日:2019-10-02
識別子（ID）:4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
OE7
OE7
表記:2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid
組成式:C21 H16 Cl N5 O4
SMILES:N=2c1ncc(c1C(=O)NC=2N)Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O
InChi:InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
定義日:2019-06-24
最終更新日:2019-09-27
公開日:2019-10-02
識別子（ID）:2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid
OEA
OEA
表記:2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
組成式:C22 H19 N5 O5
SMILES:c1cc(ccc1Cc3c2C(=O)NC(=Nc2nc3)N)C(Nc4cc(OC)ccc4C(O)=O)=O
InChi:InChI=1S/C22H19N5O5/c1-32-14-6-7-15(21(30)31)16(9-14)25-19(28)12-4-2-11(3-5-12)8-13-10-24-18-17(13)20(29)27-22(23)26-18/h2-7,9-10H,8H2,1H3,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
定義日:2019-06-24
最終更新日:2019-09-27
公開日:2019-10-02
識別子（ID）:2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
OED
OED
表記:[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
組成式:C23 H21 N5 O5
SMILES:O=C4c3c(ncc3Cc1ccc(cc1)C(=O)Nc2cc(ccc2CC(O)=O)OC)N=C(N4)N
InChi:InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
定義日:2019-06-24
最終更新日:2019-09-27
公開日:2019-10-02
識別子（ID）:[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid

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件を2024-07-10に公開中

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