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U1T
U1T
表記:5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
組成式:C21 H22 N2 O
SMILES:O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C
InChi:InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
NYJ
NYJ
表記:4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
組成式:C17 H15 N O
SMILES:O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C
InChi:InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
NKI
NKI
表記:(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
組成式:C14 H11 Cl N2 O
SMILES:Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
InChi:InChI=1S/C14H11ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)/t13-/m0/s1
定義日:2015-03-05
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:(2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
W8L
W8L
表記:3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
組成式:C16 H12 Cl N O
SMILES:Clc3ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3
InChi:InChI=1S/C16H12ClNO/c1-10-3-2-4-13-14(10)9-15(18-16(13)19)11-5-7-12(17)8-6-11/h2-9H,1H3,(H,18,19)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
5WW
5WW
表記:5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
組成式:C16 H14 N2 O2
SMILES:O=C2c3cccc(c3C=C(c1ccc(OC)cc1)N2)N
InChi:InChI=1S/C16H14N2O2/c1-20-11-7-5-10(6-8-11)15-9-13-12(16(19)18-15)3-2-4-14(13)17/h2-9H,17H2,1H3,(H,18,19)
定義日:2014-08-07
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:5-amino-3-(4-methoxyphenyl)isoquinolin-1(2H)-one
R4E
R4E
表記:5-amino-3-pentylisoquinolin-1(2H)-one
組成式:C14 H18 N2 O
SMILES:O=C1c2cccc(c2C=C(N1)CCCCC)N
InChi:InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:5-amino-3-pentylisoquinolin-1(2H)-one
SGW
SGW
表記:3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
組成式:C16 H12 Cl N O2
SMILES:Clc3ccc(C2=Cc1c(cccc1OC)C(=O)N2)cc3
InChi:InChI=1S/C16H12ClNO2/c1-20-15-4-2-3-12-13(15)9-14(18-16(12)19)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,18,19)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
36D
36D
表記:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
組成式:C13 H20 N2 O4 S
SMILES:O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC
InChi:InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
定義日:2014-06-24
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
CDJ
CDJ
表記:5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
組成式:C15 H11 Cl N2 O
SMILES:Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3
InChi:InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
定義日:2014-08-07
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
3BJ
3BJ
表記:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
組成式:C21 H20 Cl2 N8 O
SMILES:Clc1ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)N5CCOCC5
InChi:InChI=1S/C21H20Cl2N8O/c22-13-5-6-15(14(23)11-13)27-20-28-19(29-21(30-20)31-7-9-32-10-8-31)24-12-18-25-16-3-1-2-4-17(16)26-18/h1-6,11H,7-10,12H2,(H,25,26)(H2,24,27,28,29,30)
定義日:2014-07-17
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
3E0
3E0
表記:4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
組成式:C14 H15 F N2 O2 S
SMILES:Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC
InChi:InChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3
定義日:2014-07-29
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
4TH
4TH
表記:(S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
組成式:C33 H34 Cl N3 O3
SMILES:c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC
InChi:InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
定義日:2015-05-22
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:(1S)-7-[(2R)-butan-2-yloxy]-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl(pyridin-4-ylmethyl)amino]phenyl}-1,4-dihydroisoquinolin-3(2H)-one
4XO
4XO
表記:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
組成式:C21 H16 N8
SMILES:c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N
InChi:InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)
定義日:2015-06-17
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile
G1O
G1O
表記:5-amino-4-methylisoquinolin-1(2H)-one
組成式:C10 H10 N2 O
SMILES:O=C1c2cccc(c2C(=CN1)C)N
InChi:InChI=1S/C10H10N2O/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-5H,11H2,1H3,(H,12,13)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:5-amino-4-methylisoquinolin-1(2H)-one
H2W
H2W
表記:3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
組成式:C15 H9 Cl F N O
SMILES:Clc3ccc(C2=Cc1c(cccc1F)C(=O)N2)cc3
InChi:InChI=1S/C15H9ClFNO/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,(H,18,19)
定義日:2014-08-08
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:3-(4-chlorophenyl)-5-fluoroisoquinolin-1(2H)-one
JL9
JL9
表記:2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
組成式:C18 H23 N5 O
SMILES:O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccncc4
InChi:InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)
定義日:2015-03-06
最終更新日:2015-07-24
公開日:2015-07-29
識別子（ID）:2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
3CQ
3CQ
表記:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
組成式:C35 H32 F N5 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5
InChi:InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
定義日:2014-07-29
最終更新日:2015-07-17
公開日:2015-07-22
識別子（ID）:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
4SS
4SS
表記:(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
組成式:C28 H28 Cl N5 O4
SMILES:c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
InChi:InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
定義日:2015-05-21
最終更新日:2015-07-17
公開日:2015-07-22
識別子（ID）:(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one
4T0
4T0
表記:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
組成式:C32 H35 N5 O4 S
SMILES:c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
InChi:InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
定義日:2015-05-21
最終更新日:2015-07-17
公開日:2015-07-22
識別子（ID）:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
4T1
4T1
表記:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
組成式:C28 H27 N5 O2
SMILES:C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N
InChi:InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
定義日:2015-05-21
最終更新日:2015-07-17
公開日:2015-07-22
識別子（ID）:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
J5I
J5I
表記:3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE
組成式:C10 H9 N O
SMILES:CC1=Cc2ccccc2NC1=O
InChi:InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)
定義日:2015-06-20
最終更新日:2015-07-17
公開日:2015-07-22
識別子（ID）:3-methyl-1H-quinolin-2-one
JTF
JTF
表記:8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
組成式:C14 H19 N3 O
SMILES:CN(C)CCNc1cccc2C=C(C)C(=O)Nc12
InChi:InChI=1S/C14H19N3O/c1-10-9-11-5-4-6-12(13(11)16-14(10)18)15-7-8-17(2)3/h4-6,9,15H,7-8H2,1-3H3,(H,16,18)
定義日:2015-06-20
最終更新日:2015-07-17
公開日:2015-07-22
識別子（ID）:8-[2-(dimethylamino)ethylamino]-3-methyl-1H-quinolin-2-one
4PK
4PK
表記:N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
組成式:C34 H51 N7 O7
SMILES:c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCONC(=N)N)cccc2
InChi:InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
定義日:2015-05-01
最終更新日:2015-07-10
公開日:2015-07-15
識別子（ID）:N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
T40
T40
表記:5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
組成式:C21 H23 N3 O
SMILES:O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C
InChi:InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
定義日:2014-07-28
最終更新日:2015-07-02
公開日:2015-07-07
識別子（ID）:5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
3DN
3DN
表記:3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
組成式:C24 H29 N3 O
SMILES:O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCC(N(C)C)CC3)C
InChi:InChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
定義日:2014-07-29
最終更新日:2015-07-02
公開日:2015-07-07
識別子（ID）:3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one

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