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7WG
7WG
表記:5-cyclopropyl-1H-imidazol-2-amine
組成式:C6 H9 N3
SMILES:c1nc(nc1C2CC2)N
InChi:InChI=1S/C6H9N3/c7-6-8-3-5(9-6)4-1-2-4/h3-4H,1-2H2,(H3,7,8,9)
定義日:2016-12-08
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:5-cyclopropyl-1H-imidazol-2-amine
71H
71H
表記:~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide
組成式:C35 H38 F4 N4 O2 S
SMILES:CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6
InChi:InChI=1S/C35H38F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h5,7-15H,3-4,6,16-23H2,1-2H3/t33-,34+
定義日:2016-08-11
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethanamide
73K
73K
表記:N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
組成式:C17 H15 N5 O3 S
SMILES:C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3occc3)n4cnnc24
InChi:InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
定義日:2016-08-19
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:~{N}-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
9GD
9GD
表記:2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid
組成式:C32 H39 Cl N4 O6 S2
SMILES:Nc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O
InChi:InChI=1S/C32H39ClN4O6S2/c33-26-8-5-23(6-9-26)22-37(27-3-1-2-4-27)45(42,43)29-12-10-28(11-13-29)44(40,41)36(20-24-15-17-35-18-16-24)21-25-7-14-30(32(38)39)31(34)19-25/h5-14,19,24,27,35H,1-4,15-18,20-22,34H2,(H,38,39)
定義日:2016-12-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid
NH6
NH6
表記:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
組成式:C25 H27 Cl N2 O4 S2
SMILES:Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
InChi:InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
定義日:2016-12-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
7KA
7KA
表記:4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
組成式:C19 H16 N8 O
SMILES:C[CH](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4
InChi:InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1
定義日:2016-11-04
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
7KQ
7KQ
表記:(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
組成式:C31 H31 N5 O5 S
SMILES:c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N
InChi:InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
定義日:2016-11-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
7KR
7KR
表記:(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
組成式:C31 H31 N5 O4 S
SMILES:c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O
InChi:InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
定義日:2016-11-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
7KS
7KS
表記:(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
組成式:C34 H34 F3 N5 O5 S
SMILES:c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O
InChi:InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
定義日:2016-11-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
86J
86J
表記:6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
組成式:C8 H8 F N3
SMILES:c1(n2c(nc1C)ccc(F)c2)N
InChi:InChI=1S/C8H8FN3/c1-5-8(10)12-4-6(9)2-3-7(12)11-5/h2-4H,10H2,1H3
定義日:2017-01-09
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
89V
89V
表記:(2S)-2,3-dihydroxy-3-methylbutanoic acid
組成式:C5 H10 O4
SMILES:OC(=O)C(O)C(C)(C)O
InChi:InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m1/s1
定義日:2017-01-13
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(2S)-2,3-dihydroxy-3-methylbutanoic acid
8A1
8A1
表記:(2S)-2,3-dihydroxy-2-methylpropanoic acid
組成式:C4 H8 O4
SMILES:O=C(C(C)(CO)O)O
InChi:InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m0/s1
定義日:2017-01-13
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(2S)-2,3-dihydroxy-2-methylpropanoic acid
3LS
3LS
表記:3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid
組成式:C26 H16 O8 S5
SMILES:O=C(O)c1sc(cc1)c5sc(c4sc(c2sc(cc2CC(=O)O)c3sc(C(=O)O)cc3)cc4)c(c5)CC(=O)O
InChi:InChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
定義日:2014-09-17
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid
RRQ
RRQ
表記:4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid
組成式:C33 H41 Cl N4 O6 S2
SMILES:CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O
InChi:InChI=1S/C33H41ClN4O6S2/c1-35-32-20-26(8-15-31(32)33(39)40)22-37(21-25-16-18-36-19-17-25)45(41,42)29-11-13-30(14-12-29)46(43,44)38(28-4-2-3-5-28)23-24-6-9-27(34)10-7-24/h6-15,20,25,28,35-36H,2-5,16-19,21-23H2,1H3,(H,39,40)
定義日:2016-12-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid
65H
65H
表記:6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C15 H17 N5 O S
SMILES:c12nc(nc(c1c(C)c(n2C)Sc3ccc(OC)cc3)N)N
InChi:InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-6-4-9(21-3)5-7-10/h4-7H,1-3H3,(H4,16,17,18,19)
定義日:2016-01-27
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:6-[(4-methoxyphenyl)sulfanyl]-5,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
65J
65J
表記:7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
組成式:C16 H19 N5 O S
SMILES:c12n(CC)c(c(c1c(N)nc(n2)N)C)Sc3cc(ccc3)OC
InChi:InChI=1S/C16H19N5OS/c1-4-21-14-12(13(17)19-16(18)20-14)9(2)15(21)23-11-7-5-6-10(8-11)22-3/h5-8H,4H2,1-3H3,(H4,17,18,19,20)
定義日:2016-01-27
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
65N
65N
表記:N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
組成式:C15 H13 F3 N6 O
SMILES:c13nc(nc(c1nc(N(c2ccc(OC(F)(F)F)cc2)C)cc3)N)N
InChi:InChI=1S/C15H13F3N6O/c1-24(8-2-4-9(5-3-8)25-15(16,17)18)11-7-6-10-12(22-11)13(19)23-14(20)21-10/h2-7H,1H3,(H4,19,20,21,23)
定義日:2016-01-28
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
65O
65O
表記:5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C17 H14 N4 S2
SMILES:c12nc(nc(c1c(C)c(s2)Sc4c3ccccc3ccc4)N)N
InChi:InChI=1S/C17H14N4S2/c1-9-13-14(18)20-17(19)21-15(13)23-16(9)22-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H4,18,19,20,21)
定義日:2016-01-28
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:5-methyl-6-(naphthalen-1-ylsulfanyl)thieno[2,3-d]pyrimidine-2,4-diamine
65Q
65Q
表記:5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C14 H11 F3 N4 O S2
SMILES:c23sc(Sc1cc(OC(F)(F)F)ccc1)c(c2c(N)nc(n3)N)C
InChi:InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-3-7(5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
定義日:2016-01-29
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
66L
66L
表記:N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
組成式:C31 H29 F2 N5 O5
SMILES:C1COCCN1CCOc2cc3c(cn2)c(ccn3)Oc4ccc(cc4F)NC(C6(C(=O)Nc5ccc(F)cc5)CC6)=O
InChi:InChI=1S/C31H29F2N5O5/c32-20-1-3-21(4-2-20)36-29(39)31(8-9-31)30(40)37-22-5-6-27(24(33)17-22)43-26-7-10-34-25-18-28(35-19-23(25)26)42-16-13-38-11-14-41-15-12-38/h1-7,10,17-19H,8-9,11-16H2,(H,36,39)(H,37,40)
定義日:2016-02-04
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
66Y
66Y
表記:(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
組成式:C6 H7 N O
SMILES:C1C2NC(=O)C1C=C2
InChi:InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
定義日:2016-02-10
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
66Z
66Z
表記:(1~{S},4~{R})-3-azabicyclo[2.2.1]hept-5-en-2-one
組成式:C6 H7 N O
SMILES:O=C1N[CH]2C[CH]1C=C2
InChi:InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1
定義日:2016-02-10
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:(1~{S},4~{R})-3-azabicyclo[2.2.1]hept-5-en-2-one
DL3
DL3
表記:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
組成式:C30 H39 Cl N6 O4 S2
SMILES:CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1
InChi:InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35)
定義日:2016-12-06
最終更新日:2017-01-26
公開日:2017-02-01
識別子（ID）:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
7TX
7TX
表記:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
組成式:C25 H29 F N4 O3
SMILES:CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1
定義日:2016-12-08
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-~{N}-[(3~{R})-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
7U3
7U3
表記:7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
組成式:C13 H14 F N3 O2
SMILES:Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3
InChi:InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-one

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