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44O
44O
表記:[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
組成式:C20 H29 N9 O6 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)CNC5
InChi:InChI=1S/C20H29N9O6S2/c21-18-17-19(24-9-23-18)29(10-25-17)15-6-22-5-11(35-15)7-34-37(32,33)28-14(30)4-2-1-3-13-16-12(8-36-13)26-20(31)27-16/h9-13,15-16,22H,1-8H2,(H,28,30)(H2,21,23,24)(H2,26,27,31)/t11-,12-,13-,15+,16-/m0/s1
定義日:2015-02-04
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
CX3
CX3
表記:[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
組成式:C19 H22 N4 O2 Pt
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt](NCC4)NCC5
InChi:InChI=1S/C19H22N4O2.Pt/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25
定義日:2014-11-21
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
CX8
CX8
表記:[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
組成式:C19 H21 N4 O2 Pt
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCCN4CC5
InChi:InChI=1S/C19H21N4O2.Pt/c20-8-10-22-12-11-21-9-3-13-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25
定義日:2014-12-05
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
4S3
4S3
表記:5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
組成式:C20 H24 N6 O2 S
SMILES:C=2(N=C(N1CCOCC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5CNCCC5
InChi:InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
定義日:2015-05-17
最終更新日:2015-08-28
公開日:2015-09-02
識別子（ID）:5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
N6L
N6L
表記:D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
組成式:C21 H23 Cl2 N3 O2
SMILES:O=C(NCc1cc(Cl)ccc1Cl)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1
定義日:2014-12-12
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
733
733
表記:6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide
組成式:C18 H13 Cl3 F N3 O
SMILES:Clc1ccc(Cl)c(Cl)c1CNc2c3cc(F)cc(C(=O)N)c3nc(c2)C
InChi:InChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25)
定義日:2015-01-17
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide
41Z
41Z
表記:4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
組成式:C20 H21 N3 O
SMILES:O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N
InChi:InChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23)
定義日:2015-01-17
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
HB2
HB2
表記:1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
組成式:C18 H24 N4 O
SMILES:n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N
InChi:InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)
定義日:2014-08-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
4K9
4K9
表記:4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide
組成式:C16 H16 N2 O3 S
SMILES:c1cccc3c1N(C(c2ccc(S(=O)(=O)N)cc2)=O)CCC3
InChi:InChI=1S/C16H16N2O3S/c17-22(20,21)14-9-7-13(8-10-14)16(19)18-11-3-5-12-4-1-2-6-15(12)18/h1-2,4,6-10H,3,5,11H2,(H2,17,20,21)
定義日:2015-03-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide
4KB
4KB
表記:4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide
組成式:C16 H16 N2 O5 S
SMILES:c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N)=O)=O)CC3)O)O
InChi:InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)
定義日:2015-03-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide
4KC
4KC
表記:4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide
組成式:C16 H16 N2 O3 S
SMILES:c1cccc3c1CN(C(c2ccc(cc2)S(=O)(=O)N)=O)CC3
InChi:InChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21)
定義日:2015-03-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide
4KD
4KD
表記:4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide
組成式:C18 H20 N2 O5 S
SMILES:COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
定義日:2015-03-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide
DF5
DF5
表記:6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
組成式:C17 H15 N2 O4 S
SMILES:O=S(=O)(N)c1ccc(cc1)C(=O)[n+]2cccc3c2ccc(c3)OC
InChi:InChI=1S/C17H15N2O4S/c1-23-14-6-9-16-13(11-14)3-2-10-19(16)17(20)12-4-7-15(8-5-12)24(18,21)22/h2-11H,1H3,(H2,18,21,22)/q+1
定義日:2015-03-27
最終更新日:2015-08-21
公開日:2015-08-26
識別子（ID）:6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
4UC
4UC
表記:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
組成式:C26 H23 N3 O5 S
SMILES:c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C
InChi:InChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)
定義日:2015-05-28
最終更新日:2015-08-14
公開日:2015-08-19
識別子（ID）:N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
YD3
YD3
表記:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
組成式:C27 H34 N4 O4 S
SMILES:Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
InChi:InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1
定義日:2015-07-11
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
0E0
0E0
表記:(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
組成式:C16 H19 N O3
SMILES:O=C2c1c(cccc1)C3=C(N2)CC(OC3)C(C)(C)CO
InChi:InChI=1S/C16H19NO3/c1-16(2,9-18)14-7-13-12(8-20-14)10-5-3-4-6-11(10)15(19)17-13/h3-6,14,18H,7-9H2,1-2H3,(H,17,19)/t14-/m1/s1
定義日:2012-08-01
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
691
691
表記:N-(quinolin-3-yl)acetamide
組成式:C11 H10 N2 O
SMILES:O=C(C)Nc1cnc2c(c1)cccc2
InChi:InChI=1S/C11H10N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3,(H,13,14)
定義日:2015-03-23
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:N-(quinolin-3-yl)acetamide
G9W
G9W
表記:(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
組成式:C16 H19 N O2
SMILES:O=C2c1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C
InChi:InChI=1S/C16H19NO2/c1-9(2)14-7-13-12(8-19-14)15-10(3)5-4-6-11(15)16(18)17-13/h4-6,9,14H,7-8H2,1-3H3,(H,17,18)/t14-/m1/s1
定義日:2012-08-01
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
4FS
4FS
表記:quinolin-3-amine
組成式:C9 H8 N2
SMILES:c2c(N)cc1ccccc1n2
InChi:InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2
定義日:2015-03-17
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:quinolin-3-amine
4Q0
4Q0
表記:2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione
組成式:C28 H25 N3 O5
SMILES:c1c5c(ccc1)C(=O)N(c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC(C)C)=N5
InChi:InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3
定義日:2015-05-06
最終更新日:2015-08-07
公開日:2015-08-12
識別子（ID）:2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione
4E5
4E5
表記:(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
組成式:C12 H13 N O5
SMILES:N1C(C(O)=O)C(CC1)c2cc(cc(c2)O)C(O)=O
InChi:InChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
定義日:2015-03-06
最終更新日:2015-07-31
公開日:2015-08-05
識別子（ID）:(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
4E7
4E7
表記:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
組成式:C15 H19 N O4
SMILES:N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(O)=O
InChi:InChI=1S/C15H19NO4/c1-2-4-11-8-16-13(15(19)20)12(11)9-5-3-6-10(7-9)14(17)18/h3,5-7,11-13,16H,2,4,8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+/m1/s1
定義日:2015-03-06
最終更新日:2015-07-31
公開日:2015-08-05
識別子（ID）:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
5NN
5NN
表記:5-AMINO-3-PHENYL-1,2-DIHYDROISOQUINOLIN-1-ONE
組成式:C15 H12 N2 O
SMILES:O=C2c3cccc(c3C=C(c1ccccc1)N2)N
InChi:InChI=1S/C15H12N2O/c16-13-8-4-7-11-12(13)9-14(17-15(11)18)10-5-2-1-3-6-10/h1-9H,16H2,(H,17,18)
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-phenylisoquinolin-1(2H)-one
WLH
WLH
表記:2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE
組成式:C13 H20 N4 O
SMILES:CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
InChi:InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)
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-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
NGJ
NGJ
表記:5-amino-3-ethylisoquinolin-1(2H)-one
組成式:C11 H12 N2 O
SMILES:O=C1c2cccc(c2C=C(N1)CC)N
InChi:InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
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-ethylisoquinolin-1(2H)-one

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