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6LM
6LM
表記:(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
組成式:C15 H22 O5
SMILES:C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C
InChi:InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1
定義日:2016-05-02
最終更新日:2016-08-12
公開日:2016-08-17
識別子（ID）:(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
6Q4
6Q4
表記:N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
組成式:C28 H38 F3 N7 O2
SMILES:c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
InChi:InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1
定義日:2016-05-20
最終更新日:2016-08-12
公開日:2016-08-17
識別子（ID）:N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
AU6
AU6
表記:3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
組成式:C15 H14 N2 O3
SMILES:OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O
InChi:InChI=1S/C15H14N2O3/c1-10-5-7-12(8-6-10)16-15(20)17-13-4-2-3-11(9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)
定義日:2016-02-17
最終更新日:2016-08-12
公開日:2016-08-17
識別子（ID）:3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
5U5
5U5
表記:3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
組成式:C29 H28 N4 O2
SMILES:CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
InChi:InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
定義日:2015-12-02
最終更新日:2016-08-12
公開日:2016-08-17
識別子（ID）:3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
YMX
YMX
表記:Entrectinib
組成式:C31 H34 F2 N6 O2
SMILES:c6c4N=NC(=NC(=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(Cc5cc(F)cc(F)c5)c6
InChi:InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
定義日:2016-08-01
最終更新日:2016-08-05
公開日:2016-04-06
識別子（ID）:N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide
XOK
XOK
表記:(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
組成式:C14 H28 N2 O3 S
SMILES:CC[CH](S)CCCCC(=O)NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C14H28N2O3S/c1-2-11(20)7-3-4-9-13(17)16-10-6-5-8-12(15)14(18)19/h11-12,20H,2-10,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
定義日:2015-11-24
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
N7E
N7E
表記:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
組成式:C15 H31 N2 O8 P
SMILES:OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)NCCCCCOC)(C)C
InChi:InChI=1S/C15H31N2O8P/c1-15(2,11-25-26(21,22)23)13(19)14(20)17-9-7-12(18)16-8-5-4-6-10-24-3/h13,19H,4-11H2,1-3H3,(H,16,18)(H,17,20)(H2,21,22,23)/t13-/m0/s1
定義日:2016-04-25
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
6CY
6CY
表記:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
組成式:C28 H24 N6 O3
SMILES:C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5
InChi:InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
定義日:2016-03-15
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
6DC
6DC
表記:N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
組成式:C19 H19 N5 O3 S
SMILES:CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O
InChi:InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3
定義日:2016-03-17
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
58E
58E
表記:(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
組成式:C20 H22 N4 O
SMILES:OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
InChi:InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1
定義日:2015-08-20
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
5B6
5B6
表記:[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
組成式:C19 H19 N4 O6 P
SMILES:OP(OCc1cnc(c(c1CN=Cc2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
InChi:InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+
定義日:2015-09-01
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
5DB
5DB
表記:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one
組成式:C11 H17 N2 O8 P
SMILES:P(O)(O)(OCC1OC(CC1O)N2C(N=C(C(=C2)C)OC)=O)=O
InChi:InChI=1S/C11H17N2O8P/c1-6-4-13(11(15)12-10(6)19-2)9-3-7(14)8(21-9)5-20-22(16,17)18/h4,7-9,14H,3,5H2,1-2H3,(H2,16,17,18)/t7-,8+,9+/m0/s1
定義日:2015-09-08
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one
5EJ
5EJ
表記:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one
組成式:C12 H19 N2 O8 P
SMILES:C(OC=1C(=CN(C(=O)N=1)C2CC(C(COP(=O)(O)O)O2)O)C)C
InChi:InChI=1S/C12H19N2O8P/c1-3-20-11-7(2)5-14(12(16)13-11)10-4-8(15)9(22-10)6-21-23(17,18)19/h5,8-10,15H,3-4,6H2,1-2H3,(H2,17,18,19)/t8-,9+,10+/m0/s1
定義日:2015-09-16
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one
6VZ
6VZ
表記:(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
組成式:C27 H36 N6 O4
SMILES:CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
InChi:InChI=1S/C27H36N6O4/c1-29-25(34)23-12-20(14-33(23)27(35)18-5-6-19(13-28)24(11-18)36-2)32-9-7-21-22(15-32)30-16-31-26(21)37-10-8-17-3-4-17/h5-6,11,16-17,20,23H,3-4,7-10,12-15,28H2,1-2H3,(H,29,34)/t20-,23-/m0/s1
定義日:2016-07-08
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
6WH
6WH
表記:(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
組成式:C31 H38 N6 O3
SMILES:COc1cc(ccc1CN)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCC[CH]3c4ccccc4)n5cc(nn5)C6CC6
InChi:InChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1
定義日:2016-07-11
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
6XU
6XU
表記:(2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
組成式:C22 H21 F3 N4 O4 S
SMILES:COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[C]1(C)c3ccc(F)cc3)c4sccn4
InChi:InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
定義日:2016-07-20
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(2~{S})-4,4-bis(fluoranyl)-1-[[(4~{S})-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1~{H}-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
6ZM
6ZM
表記:1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
組成式:C18 H20 N4 O
SMILES:C1N(C(=O)C)CCc4c1cnc(NC2Cc3c(C2)cccc3)n4
InChi:InChI=1S/C18H20N4O/c1-12(23)22-7-6-17-15(11-22)10-19-18(21-17)20-16-8-13-4-2-3-5-14(13)9-16/h2-5,10,16H,6-9,11H2,1H3,(H,19,20,21)
定義日:2016-08-01
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one
6ZN
6ZN
表記:6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
組成式:C26 H25 N5 O3
SMILES:c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4ccccc4C5)=O)NC(=O)O6
InChi:InChI=1S/C26H25N5O3/c32-23(18-5-6-22-24(13-18)34-26(33)30-22)8-10-31-9-7-21-19(15-31)14-27-25(29-21)28-20-11-16-3-1-2-4-17(16)12-20/h1-6,13-14,20H,7-12,15H2,(H,30,33)(H,27,28,29)
定義日:2016-08-01
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
6ZO
6ZO
表記:(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
組成式:C22 H21 Cl2 N3 O5
SMILES:C(c1cc(cc(c1)Cl)Cl)OC(N4CCN(CCC(c3cc2OC(=O)Nc2cc3)=O)CC4)=O
InChi:InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
定義日:2016-08-01
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
A4Z
A4Z
表記:2-(4-butoxyphenyl)-N-hydroxyacetamide
組成式:C12 H17 N O3
SMILES:C(C(=O)NO)c1ccc(cc1)OCCCC
InChi:InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
定義日:2015-06-02
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:2-(4-butoxyphenyl)-N-hydroxyacetamide
3V9
3V9
表記:N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C17 H25 N2 O9 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
InChi:InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1
定義日:2014-11-12
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
4Z1
4Z1
表記:[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
組成式:C8 H6 Cl2 N2 O3
SMILES:c1c(cc(c(NNC(C(=O)O)=O)c1)Cl)Cl
InChi:InChI=1S/C8H6Cl2N2O3/c9-4-1-2-6(5(10)3-4)11-12-7(13)8(14)15/h1-3,11H,(H,12,13)(H,14,15)
定義日:2015-06-29
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
4Z3
4Z3
表記:(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
組成式:C8 H7 Br N2 O2
SMILES:c1cc(c(NC([C@H]=NO)=O)cc1)Br
InChi:InChI=1S/C8H7BrN2O2/c9-6-3-1-2-4-7(6)11-8(12)5-10-13/h1-5,13H,(H,11,12)/b10-5+
定義日:2015-06-29
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
4Z4
4Z4
表記:2,4-dichloro-5-fluorobenzoic acid
組成式:C7 H3 Cl2 F O2
SMILES:c1c(c(C(=O)O)cc(c1Cl)F)Cl
InChi:InChI=1S/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
定義日:2015-06-29
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:2,4-dichloro-5-fluorobenzoic acid
4Z9
4Z9
表記:(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
組成式:C11 H11 N O3
SMILES:c12c(c(CC(C(=O)O)O)cn1)cccc2
InChi:InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
定義日:2015-06-30
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

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