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9SE
9SE
表記:(2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid
組成式:C6 H9 N O4 Se
SMILES:C[C]1(N[CH](C[Se]1)C(O)=O)C(O)=O
InChi:InChI=1S/C6H9NO4Se/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1
定義日:2015-12-17
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:(2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid
61V
61V
表記:N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
組成式:C19 H21 I N2 O
SMILES:C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O
InChi:InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
定義日:2016-01-14
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
62Q
62Q
表記:{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
組成式:C35 H38 F6 N4 O5
SMILES:FC(F)(F)c5ccc(OC1(CCCN(C1CCC)C(=O)c2c(ccnc2)C(F)(F)F)C(N4CCN(c3c(cccc3)OCCO)CC4)=O)cc5
InChi:InChI=1S/C35H38F6N4O5/c1-2-6-30-33(50-25-11-9-24(10-12-25)34(36,37)38,14-5-16-45(30)31(47)26-23-42-15-13-27(26)35(39,40)41)32(48)44-19-17-43(18-20-44)28-7-3-4-8-29(28)49-22-21-46/h3-4,7-13,15,23,30,46H,2,5-6,14,16-22H2,1H3/t30-,33+/m1/s1
定義日:2016-01-18
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
62R
62R
表記:4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
組成式:C35 H38 F6 N4 O6 S
SMILES:c1(ccccc1N5CCN(C(=O)C3(CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4csc(C(F)(F)F)c4)CC5)OCCCC(=O)O
InChi:InChI=1S/C35H38F6N4O6S/c1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-45(28)31(48)24-21-42-13-11-25(24)34(36,37)38)32(49)44-17-15-43(16-18-44)26-8-3-4-9-27(26)50-19-5-10-30(46)47/h3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H,46,47)/t28-,33+/m1/s1
定義日:2016-01-18
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid
62T
62T
表記:{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
組成式:C33 H36 F6 N4 O5 S
SMILES:C1(CCCN(C1CCC)C(=O)c2c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N4CCN(CC4)c5ccccc5OCCO)=O
InChi:InChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1
定義日:2016-01-18
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
63M
63M
表記:N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C15 H19 N7 O3 S
SMILES:CC(C)(C)NC(=O)c1cnn2c1nc(cc2)NS(=O)(c3ccnn3C)=O
InChi:InChI=1S/C15H19N7O3S/c1-15(2,3)19-14(23)10-9-17-22-8-6-11(18-13(10)22)20-26(24,25)12-5-7-16-21(12)4/h5-9H,1-4H3,(H,18,20)(H,19,23)
定義日:2016-01-20
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide
63N
63N
表記:N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
組成式:C19 H20 N8 O2 S
SMILES:c3(Nc2cc1c(ncn1C(C)C)cn2)ccnc(n3)c4cn(nc4)S(C5CC5)(=O)=O
InChi:InChI=1S/C19H20N8O2S/c1-12(2)26-11-22-15-9-21-18(7-16(15)26)24-17-5-6-20-19(25-17)13-8-23-27(10-13)30(28,29)14-3-4-14/h5-12,14H,3-4H2,1-2H3,(H,20,21,24,25)
定義日:2016-01-20
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
649
649
表記:5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
組成式:C27 H38 N6 O8 S
SMILES:C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)=O
InChi:InChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1
定義日:2016-01-24
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
668
668
表記:2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
組成式:C25 H35 Cl F3 N3 O3
SMILES:FC(C(C(N3CCC(C1CCN(CC1)c2cc(Cl)c(C(N(C)C)=O)cc2)CC3)=O)(C(C)C)O)(F)F
InChi:InChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m1/s1
定義日:2016-01-14
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide
66A
66A
表記:7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C27 H29 N5 O
SMILES:c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc3n(C5CC(CN4CCC4)C5)c6
InChi:InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+
定義日:2016-02-03
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
69M
69M
表記:4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol
組成式:C21 H18 N4 O
SMILES:c1c(ccc(c1)c4c(c2cc(ccc2)c3cccc(c3)N)c(nn4)N)O
InChi:InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
定義日:2016-02-22
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol
69R
69R
表記:4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
組成式:C19 H17 N5 O2
SMILES:c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4
InChi:InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)
定義日:2016-02-22
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
69S
69S
表記:3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol
組成式:C21 H18 N4 O2
SMILES:c1(ccc(O)cc1)c2nnc(c2c4cc(c3cccc(c3)N)c(cc4)O)N
InChi:InChI=1S/C21H18N4O2/c22-15-3-1-2-13(10-15)17-11-14(6-9-18(17)27)19-20(24-25-21(19)23)12-4-7-16(26)8-5-12/h1-11,26-27H,22H2,(H3,23,24,25)
定義日:2016-02-22
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol
69T
69T
表記:4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol
組成式:C15 H13 N3 O2
SMILES:c1(ccc(cc1)O)Nc2cc(nn2)c3ccc(cc3)O
InChi:InChI=1S/C15H13N3O2/c19-12-5-1-10(2-6-12)14-9-15(18-17-14)16-11-3-7-13(20)8-4-11/h1-9,19-20H,(H2,16,17,18)
定義日:2016-02-22
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol
69U
69U
表記:4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
組成式:C22 H19 N3 O3
SMILES:C(Nc1nnc(c1c2ccc(cc2)O)c3ccc(cc3)O)c4ccc(cc4)O
InChi:InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)
定義日:2016-02-22
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
69W
69W
表記:4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine
組成式:C15 H14 N4
SMILES:Nc1cccc(c1)c2cc(ccc2)c3c(N)nnc3
InChi:InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19)
定義日:2016-02-23
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine
6CB
6CB
表記:3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
組成式:C23 H19 F N6 O
SMILES:c4(cc(c3c(NC(=O)c1c(ccc(n1)c2ccccc2F)N)cncc3)cc(N)n4)C
InChi:InChI=1S/C23H19FN6O/c1-13-10-14(11-21(26)28-13)15-8-9-27-12-20(15)30-23(31)22-18(25)6-7-19(29-22)16-4-2-3-5-17(16)24/h2-12H,25H2,1H3,(H2,26,28)(H,30,31)
定義日:2016-03-09
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
6E4
6E4
表記:L-glutamamide
組成式:C5 H11 N3 O2
SMILES:NC(CCC(N)C(N)=O)=O
InChi:InChI=1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1
定義日:2016-03-21
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:L-glutamamide
96B
96B
表記:(2R)-2-phenylpyrrolidine
組成式:C10 H13 N
SMILES:N1C(CCC1)c2ccccc2
InChi:InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m1/s1
定義日:2015-03-04
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:(2R)-2-phenylpyrrolidine
98B
98B
表記:(1S)-1-phenylethanamine
組成式:C8 H11 N
SMILES:NC(C)c1ccccc1
InChi:InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
定義日:2015-03-04
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:(1S)-1-phenylethanamine
BK8
BK8
表記:4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
組成式:C24 H27 N5 O
SMILES:Nc1nnc2c1c(cc(c2)CN3CCNCC3)c4ccc5c(c4)ccc(c5)OCC
InChi:InChI=1S/C24H27N5O/c1-2-30-20-6-5-17-13-19(4-3-18(17)14-20)21-11-16(15-29-9-7-26-8-10-29)12-22-23(21)24(25)28-27-22/h3-6,11-14,26H,2,7-10,15H2,1H3,(H3,25,27,28)
定義日:2015-03-25
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
GGJ
GGJ
表記:4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
組成式:C22 H20 N4 O
SMILES:O(C)c1ccc(cc1)c4c(c3cc(c2cccc(c2)N)ccc3)c(nn4)N
InChi:InChI=1S/C22H20N4O/c1-27-19-10-8-14(9-11-19)21-20(22(24)26-25-21)17-6-2-4-15(12-17)16-5-3-7-18(23)13-16/h2-13H,23H2,1H3,(H3,24,25,26)
定義日:2016-02-22
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
4DD
4DD
表記:(2R)-4-phenylbutan-2-amine
組成式:C10 H15 N
SMILES:C(CCc1ccccc1)(N)C
InChi:InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/t9-/m1/s1
定義日:2015-03-04
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:(2R)-4-phenylbutan-2-amine
DJ6
DJ6
表記:2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide
組成式:C10 H6 Cl2 N2 O S
SMILES:c2cc(NC(=O)c1cc(sc1Cl)Cl)cnc2
InChi:InChI=1S/C10H6Cl2N2OS/c11-8-4-7(9(12)16-8)10(15)14-6-2-1-3-13-5-6/h1-5H,(H,14,15)
定義日:2016-03-15
最終更新日:2016-04-01
公開日:2016-04-06
識別子（ID）:2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide
7FA
7FA
表記:methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
組成式:C19 H34 F O2 P
SMILES:C(CCCCC=C/CC=C/CC=C/CCCCC)P(F)(OC)=O
InChi:InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7?,11-10-,14-13-/t23-/m1/s1
定義日:2011-09-14
最終更新日:2016-03-28
識別子（ID）:methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate

223532

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