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0MM
0MM
表記:[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
組成式:C20 H17 Cl2 N5 O4
SMILES:[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(Cl)nccc2)C)CC4
InChi:InChI=1S/C20H17Cl2N5O4/c1-12-17(18(24-31-12)14-3-2-6-23-19(14)22)20(28)26-9-7-25(8-10-26)16-5-4-13(27(29)30)11-15(16)21/h2-6,11H,7-10H2,1H3
定義日:2011-08-24
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
0WV
0WV
表記:2-methyl-5-(prop-1-en-2-yl)phenol
組成式:C10 H12 O
SMILES:Oc1cc(C(=C)C)ccc1C
InChi:InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-6,11H,1H2,2-3H3
定義日:2012-08-08
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:2-methyl-5-(prop-1-en-2-yl)phenol
0X1
0X1
表記:(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
組成式:C24 H22 N5 O7 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1CNC2=Cc5c(N3C(=O)NN=C23)ccc(Oc4ccccc4)c5)C
InChi:InChI=1S/C24H22N5O7P/c1-14-22(30)19(16(11-25-14)13-35-37(32,33)34)12-26-20-10-15-9-18(36-17-5-3-2-4-6-17)7-8-21(15)29-23(20)27-28-24(29)31/h2-11,26,30H,12-13H2,1H3,(H,28,31)(H2,32,33,34)
定義日:2012-08-16
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
14K
14K
表記:4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
組成式:C22 H28 F N9 O3 S
SMILES:O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N)C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C
InChi:InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
定義日:2012-06-20
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
MH9
MH9
表記:(2E,4E)-DODECA-2,4-DIENOIC ACID
組成式:C12 H20 O2
SMILES:O=C(O)C=CC=CCCCCCCC
InChi:InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H,13,14)/b9-8+,11-10+
定義日:2011-03-28
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:(2E,4E)-dodeca-2,4-dienoic acid
99B
99B
表記:5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide
組成式:C29 H37 N5 O3
SMILES:O=C(N)c1c(NC(C)CC)cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)C2CC2)cc3)C(CC4)C5
InChi:InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1
定義日:2012-06-06
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methyl-5-{[(1R)-1-methylpropyl]amino}benzene-1,4-dicarboxamide
EK5
EK5
表記:4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
組成式:C23 H19 Cl N4 O2
SMILES:Clc1cccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5
InChi:InChI=1S/C23H19ClN4O2/c24-18-3-1-2-15(9-18)19-13-27-28-22(19)17-10-20(25-12-17)23(29)26-11-14-4-5-21-16(8-14)6-7-30-21/h1-5,8-10,12-13,25H,6-7,11H2,(H,26,29)(H,27,28)
定義日:2012-07-06
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
EK6
EK6
表記:ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate
組成式:C27 H26 Cl2 F N5 O4
SMILES:Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3c(c2cc(Cl)c(cc2)CNCC(=O)OCC)cnn3)cn4)CO
InChi:InChI=1S/C27H26Cl2FN5O4/c1-2-39-25(37)13-31-10-17-4-3-15(7-20(17)28)19-12-33-35-26(19)18-9-23(32-11-18)27(38)34-24(14-36)16-5-6-22(30)21(29)8-16/h3-9,11-12,24,31-32,36H,2,10,13-14H2,1H3,(H,33,35)(H,34,38)/t24-/m1/s1
定義日:2012-07-06
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate
EK7
EK7
表記:9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
組成式:C19 H17 N5 O S
SMILES:N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(C)C
InChi:InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12/h3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23)
定義日:2012-07-06
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
EK9
EK9
表記:N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
組成式:C24 H22 N4 O2
SMILES:O=C(c3cc(c1nc(ncc1C)c2ccccc2)cn3)NC(c4ccccc4)CO
InChi:InChI=1S/C24H22N4O2/c1-16-13-26-23(18-10-6-3-7-11-18)28-22(16)19-12-20(25-14-19)24(30)27-21(15-29)17-8-4-2-5-9-17/h2-14,21,25,29H,15H2,1H3,(H,27,30)/t21-/m1/s1
定義日:2012-07-06
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
D1Q
D1Q
表記:4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
組成式:C26 H27 Cl N4 O4 S
SMILES:Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C
InChi:InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
定義日:2011-09-27
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
D46
D46
表記:N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
組成式:C20 H19 Cl N4 O2 S2
SMILES:Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
InChi:InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)
定義日:2011-09-28
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
E57
E57
表記:N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
組成式:C22 H26 Cl N5 O3
SMILES:Clc1cccc(c1)C(NC(=O)c3cc(c2nc(ncc2C)NC(CC)CO)cn3)CO
InChi:InChI=1S/C22H26ClN5O3/c1-3-17(11-29)26-22-25-9-13(2)20(28-22)15-8-18(24-10-15)21(31)27-19(12-30)14-5-4-6-16(23)7-14/h4-10,17,19,24,29-30H,3,11-12H2,1-2H3,(H,27,31)(H,25,26,28)/t17-,19+/m0/s1
定義日:2012-07-09
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
E63
E63
表記:6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one
組成式:C23 H21 N9 O
SMILES:O=C2c1ccc(cc1NN2)Nc6nc(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6
InChi:InChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31)
定義日:2012-07-09
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one
E71
E71
表記:3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
組成式:C21 H12 F2 N4 O
SMILES:Fc1cccc(c1F)c2c(onc2)c5c4cc(c3ccncc3)cnc4nc5
InChi:InChI=1S/C21H12F2N4O/c22-18-3-1-2-14(19(18)23)17-11-27-28-20(17)16-10-26-21-15(16)8-13(9-25-21)12-4-6-24-7-5-12/h1-11H,(H,25,26)
定義日:2012-07-09
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
DU2
DU2
表記:2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine
組成式:C20 H23 N5 O4
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4nccn4C
InChi:InChI=1S/C20H23N5O4/c1-24-10-8-21-19(24)18(13-5-3-2-4-6-13)22-12-15-14(26)11-17(29-15)25-9-7-16(27)23-20(25)28/h2-10,14-15,17-18,22,26H,11-12H2,1H3,(H,23,27,28)/t14-,15+,17+,18?/m0/s1
定義日:2011-11-10
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine
DU3
DU3
表記:2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
組成式:C22 H23 N3 O4
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)c4ccccc4
InChi:InChI=1S/C22H23N3O4/c26-17-13-20(25-12-11-19(27)24-22(25)28)29-18(17)14-23-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-18,20-21,23,26H,13-14H2,(H,24,27,28)/t17-,18+,20+/m0/s1
定義日:2011-08-18
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
DU4
DU4
表記:2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
組成式:C23 H25 N3 O4
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CN(C(c3ccccc3)c4ccccc4)C
InChi:InChI=1S/C23H25N3O4/c1-25(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)15-19-18(27)14-21(30-19)26-13-12-20(28)24-23(26)29/h2-13,18-19,21-22,27H,14-15H2,1H3,(H,24,28,29)/t18-,19+,21+/m0/s1
定義日:2011-11-10
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
DUA
DUA
表記:2',5'-dideoxy-5'-(tritylamino)uridine
組成式:C28 H27 N3 O4
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CNC(c3ccccc3)(c4ccccc4)c5ccccc5
InChi:InChI=1S/C28H27N3O4/c32-23-18-26(31-17-16-25(33)30-27(31)34)35-24(23)19-29-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,29,32H,18-19H2,(H,30,33,34)/t23-,24+,26+/m0/s1
定義日:2011-08-18
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:2',5'-dideoxy-5'-(tritylamino)uridine
2LA
2LA
表記:2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
組成式:C12 H18 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(c2)CN)CC3O
InChi:InChI=1S/C12H18N5O7P/c13-2-5-3-17(10-9(5)11(19)16-12(14)15-10)8-1-6(18)7(24-8)4-23-25(20,21)22/h3,6-8,18H,1-2,4,13H2,(H2,20,21,22)(H3,14,15,16,19)/t6-,7+,8+/m0/s1
定義日:2011-09-07
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
FPU
FPU
表記:1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
組成式:C26 H24 N4 O4
SMILES:O=C(Nc3ncc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)NC5CC5c4ccccc4
InChi:InChI=1S/C26H24N4O4/c1-32-23-13-19-20(14-24(23)33-2)27-11-10-22(19)34-17-8-9-25(28-15-17)30-26(31)29-21-12-18(21)16-6-4-3-5-7-16/h3-11,13-15,18,21H,12H2,1-2H3,(H2,28,29,30,31)/t18-,21+/m0/s1
定義日:2011-10-05
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
FPX
FPX
表記:N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
組成式:C29 H22 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)C(=O)Nc5cc(C4=Cc2c(nc(nc2)Nc3ccccc3)N(C4=O)C)c(cc5)C
InChi:InChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)
定義日:2011-10-05
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
F4H
F4H
表記:1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-mannitol
組成式:C11 H16 F N2 O8 P
SMILES:O=P(O)(O)OCC2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O
InChi:InChI=1S/C11H16FN2O8P/c1-5-2-14(11(17)13-10(5)16)6-3-21-7(9(15)8(6)12)4-22-23(18,19)20/h2,6-9,15H,3-4H2,1H3,(H,13,16,17)(H2,18,19,20)/t6-,7-,8-,9-/m1/s1
定義日:2011-06-14
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-mannitol
AS7
AS7
表記:N4-(4-cyanobenzyl)-L-asparagine
組成式:C12 H13 N3 O3
SMILES:O=C(O)C(N)CC(=O)NCc1ccc(C#N)cc1
InChi:InChI=1S/C12H13N3O3/c13-6-8-1-3-9(4-2-8)7-15-11(16)5-10(14)12(17)18/h1-4,10H,5,7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
定義日:2011-10-26
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:N-(4-cyanobenzyl)-L-asparagine
J35
J35
表記:(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
組成式:C22 H24 F3 N O4
SMILES:FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(ccc2OC)CC(C(=O)O)CCC
InChi:InChI=1S/C22H24F3NO4/c1-3-4-16(21(28)29)11-14-5-10-19(30-2)17(12-14)13-26-20(27)15-6-8-18(9-7-15)22(23,24)25/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1
定義日:2012-07-24
最終更新日:2012-08-24
公開日:2012-08-24
識別子（ID）:(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid

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件を2024-08-07に公開中

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