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9J1
9J1
表記:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
組成式:C28 H26 N4 O5
SMILES:N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N
InChi:InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35)
定義日:2017-05-12
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
9JP
9JP
表記:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide
組成式:C27 H23 F N4 O5
SMILES:c1c(c(ccc1)OCCN2C=CC(=O)NC2=O)Oc3cc(c4c(c3C)cc(cc4)C#N)N(C(=O)CF)C
InChi:InChI=1S/C27H23FN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)
定義日:2017-05-16
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide
9K7
9K7
表記:2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
組成式:C27 H23 Cl N4 O5
SMILES:C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O
InChi:InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)
定義日:2017-05-17
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
9KD
9KD
表記:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
組成式:C27 H22 N4 O5
SMILES:c1c(c(ccc1)Oc2cc(c3c(c2C)cc(cc3)C#N)NC(=O)C=C)OCCN4C(NC(C=C4)=O)=O
InChi:InChI=1S/C27H22N4O5/c1-3-25(32)29-21-15-24(17(2)20-14-18(16-28)8-9-19(20)21)36-23-7-5-4-6-22(23)35-13-12-31-11-10-26(33)30-27(31)34/h3-11,14-15H,1,12-13H2,2H3,(H,29,32)(H,30,33,34)
定義日:2017-05-17
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
9KG
9KG
表記:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide
組成式:C28 H24 N4 O5
SMILES:N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(C=C)=O)C)c4c(c3C)cc(cc4)C#N
InChi:InChI=1S/C28H24N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h4-12,15-16H,1,13-14H2,2-3H3,(H,30,33,35)
定義日:2017-05-17
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide
B8P
B8P
表記:3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
組成式:C17 H15 N3 O3
SMILES:c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3
InChi:InChI=1S/C17H15N3O3/c21-16(22)9-8-15-17(23-11-12-5-3-4-10-18-12)20-14-7-2-1-6-13(14)19-15/h1-7,10H,8-9,11H2,(H,21,22)
定義日:2017-08-07
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
8X7
8X7
表記:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
組成式:C27 H32 N8 O2
SMILES:CN5CCN(c1ccc(cc1)Nc2nc3c(cn2)C(=O)N(CC=C)N3c4nc(C(C)(C)O)ccc4)CC5
InChi:InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
定義日:2017-03-17
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
8ZG
8ZG
表記:1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
組成式:C21 H20 Cl F N4 O
SMILES:c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2)C(=O)CC)ncnc4c3
InChi:InChI=1S/C21H20ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h3-6,11-13H,2,7-10H2,1H3
定義日:2017-03-22
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
91D
91D
表記:N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
組成式:C26 H30 Cl F N6 O2
SMILES:c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC2)C(=O)CC)cc(c3c(F)cccc3)c4Cl
InChi:InChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31)
定義日:2017-03-27
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
91G
91G
表記:N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
組成式:C30 H33 Cl N6 O3
SMILES:N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5
InChi:InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34)
定義日:2017-03-27
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
93J
93J
表記:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
組成式:C24 H23 Cl F N5 O2
SMILES:c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N
InChi:InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
定義日:2017-04-03
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
96M
96M
表記:6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C26 H27 Cl2 N5 O2
SMILES:CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3c(cccc3Cl)Cl)=O)C)cc4
InChi:InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
定義日:2017-04-03
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
8KS
8KS
表記:(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
組成式:C28 H22 O4
SMILES:C3(C(Oc1cccc2ccccc12)=O)C(C(C(=O)O)C3c4ccccc4)c5ccccc5
InChi:InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1
定義日:2017-02-13
最終更新日:2017-08-18
公開日:2017-08-23
識別子（ID）:(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
M62
M62
表記:7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
組成式:C16 H14 F N3
SMILES:n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F
InChi:InChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)
定義日:2017-05-23
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
K86
K86
表記:4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
組成式:C27 H29 N5 O6 S
SMILES:COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4
InChi:InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
定義日:2017-03-09
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
K87
K87
表記:3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
組成式:C36 H38 N6 O6 S
SMILES:COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5ncccn5
InChi:InChI=1S/C36H38N6O6S/c1-23-11-9-12-24(2)30(23)39-29(43)19-22-47-35-31(48-28-14-8-7-13-27(28)46-6)32(40-34(41-35)33-37-20-10-21-38-33)42-49(44,45)26-17-15-25(16-18-26)36(3,4)5/h7-18,20-21H,19,22H2,1-6H3,(H,39,43)(H,40,41,42)
定義日:2017-03-09
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide
Y55
Y55
表記:7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
組成式:C13 H9 N O4
SMILES:N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3
InChi:InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2
定義日:2017-02-21
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
V26
V26
表記:2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
組成式:C15 H15 F3 N2 O4 S2
SMILES:CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc2)[S](N)(=O)=O
InChi:InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
定義日:2016-07-27
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
V49
V49
表記:4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
組成式:C13 H6 F4 N2 O2 S3
SMILES:N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F
InChi:InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)
定義日:2016-07-27
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
V51
V51
表記:4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
組成式:C16 H18 F4 N2 O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChi:InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)/t7-,8+,9-,16-
定義日:2016-07-27
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
P64
P64
表記:7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
組成式:C20 H24 N4
SMILES:CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
InChi:InChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)
定義日:2017-05-24
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
P94
P94
表記:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
組成式:C19 H18 N4
SMILES:N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
InChi:InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
定義日:2017-05-24
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
80R
80R
表記:5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one
組成式:C13 H9 Cl N4 O3
SMILES:[O-][N+](=O)c1ccc(Nc2ccc3NC(=O)Nc3c2)c(Cl)c1
InChi:InChI=1S/C13H9ClN4O3/c14-9-6-8(18(20)21)2-4-10(9)15-7-1-3-11-12(5-7)17-13(19)16-11/h1-6,15H,(H2,16,17,19)
定義日:2017-03-09
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one
87R
87R
表記:6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H17 F3 N4 O2
SMILES:CC[CH](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)cc3
InChi:InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
定義日:2017-05-11
最終更新日:2017-08-11
公開日:2017-08-16
識別子（ID）:6-methyl-~{N}-[(1~{R})-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
89R
89R
表記:fluorinated heme
組成式:C34 H33 F3 Fe N4 O4
SMILES:CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O
InChi:InChI=1S/C34H35F3N4O4.Fe/c1-6-19-16(3)23-12-24-17(4)21(8-10-31(42)43)28(39-24)14-29-22(9-11-32(44)45)18(5)25(40-29)13-27-20(7-2)33(34(35,36)37)30(41-27)15-26(19)38-23
定義日:2017-05-23
最終更新日:2017-08-11
公開日:2017-08-16

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件を2024-07-31に公開中

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