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1NK
1NK
表記:2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C30 H31 N5 O6
SMILES:O=C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(OC)nc2C(=O)Nc4cc3ccnc(c3cc4)N
InChi:InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1
定義日:2013-04-05
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
1V5
1V5
表記:N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
組成式:C26 H26 F N5 O2
SMILES:Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6
InChi:InChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-
定義日:2013-06-14
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
G5K
G5K
表記:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
組成式:C22 H26 N8 O2 S
SMILES:O=C(C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5
InChi:InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1
定義日:2013-05-03
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
G6K
G6K
表記:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
組成式:C22 H28 N8 O2 S
SMILES:O=C(N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5)CC
InChi:InChI=1S/C22H28N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h3-4,6,12,15H,2,5,7-11,13-14H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
定義日:2013-05-03
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
1EA
1EA
表記:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
組成式:C26 H22 F N O3
SMILES:O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
InChi:InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
定義日:2012-12-20
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
1RE
1RE
表記:4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
組成式:C22 H30 N6 O4
SMILES:N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3
InChi:InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)
定義日:2013-05-07
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
1SS
1SS
表記:(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
組成式:C14 H26 N
SMILES:C=C(C1CCC2(C(C1)[NH+](C)CCC2)C)C
InChi:InChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1
定義日:2013-05-23
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
1SV
1SV
表記:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
組成式:C13 H22 N
SMILES:C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C
InChi:InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1
定義日:2013-05-23
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
1W7
1W7
表記:N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
組成式:C18 H20 N2 O3 S
SMILES:O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2C)Cc3ccc(cc3)C
InChi:InChI=1S/C18H20N2O3S/c1-13-3-5-14(6-4-13)12-24(22,23)19-16-8-9-17-15(11-16)7-10-18(21)20(17)2/h3-6,8-9,11,19H,7,10,12H2,1-2H3
定義日:2013-06-28
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4-methylphenyl)methanesulfonamide
1XJ
1XJ
表記:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
組成式:C47 H55 Cl F3 N5 O6 S3
SMILES:Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
InChi:InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
定義日:2013-07-29
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
1XO
1XO
表記:N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
組成式:C23 H21 N3 O2 S
SMILES:O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3
InChi:InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)
定義日:2013-07-30
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
A2O
A2O
表記:N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
組成式:C19 H22 N2 O3 S
SMILES:O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccccc3
InChi:InChI=1S/C19H22N2O3S/c1-2-12-21-18-10-9-17(13-16(18)8-11-19(21)22)20-25(23,24)14-15-6-4-3-5-7-15/h3-7,9-10,13,20H,2,8,11-12,14H2,1H3
定義日:2013-06-28
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
DF6
DF6
表記:N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
組成式:C26 H23 N3 O4 S
SMILES:O=C(NC(=S)Nc3ccc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)Cc4ccccc4
InChi:InChI=1S/C26H23N3O4S/c1-31-23-15-20-21(16-24(23)32-2)27-13-12-22(20)33-19-10-8-18(9-11-19)28-26(34)29-25(30)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H2,28,29,30,34)
定義日:2012-08-21
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
1X1
1X1
表記:3,4-dihydroisoquinoline-2(1H)-carboxylic acid
組成式:C10 H11 N O2
SMILES:O=C(O)N2Cc1c(cccc1)CC2
InChi:InChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2,(H,12,13)
定義日:2013-07-22
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:3,4-dihydroisoquinoline-2(1H)-carboxylic acid
1X3
1X3
表記:(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
組成式:C37 H51 N5 O9 S
SMILES:O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7
InChi:InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1
定義日:2013-07-22
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
NNQ
NNQ
表記:2-nonylquinolin-4(1H)-one
組成式:C18 H25 N O
SMILES:O=C2c1c(cccc1)NC(=C2)CCCCCCCCC
InChi:InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20)
定義日:2013-06-20
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:2-nonylquinolin-4(1H)-one
QZN
QZN
表記:3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
組成式:C17 H24 Cl N3 O
SMILES:Clc2ccc1c(N=C(N(C1=O)N)CCCCCCCCC)c2
InChi:InChI=1S/C17H24ClN3O/c1-2-3-4-5-6-7-8-9-16-20-15-12-13(18)10-11-14(15)17(22)21(16)19/h10-12H,2-9,19H2,1H3
定義日:2013-06-20
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
1WT
1WT
表記:11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one
組成式:C25 H24 N5 O3
SMILES:CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13
InChi:InChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3
定義日:2013-07-12
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one
1LM
1LM
表記:quinolin-4-amine
組成式:C9 H8 N2
SMILES:n1ccc(c2ccccc12)N
InChi:InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)
定義日:2013-03-21
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:quinolin-4-amine
1LQ
1LQ
表記:quinazolin-4-amine
組成式:C8 H7 N3
SMILES:n2c1c(cccc1)c(nc2)N
InChi:InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)
定義日:2013-03-21
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:quinazolin-4-amine
1OJ
1OJ
表記:(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
組成式:C28 H30 N4 O7 S2
SMILES:O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4
InChi:InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1
定義日:2013-04-11
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
1OK
1OK
表記:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
組成式:C28 H30 N4 O5 S
SMILES:O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
InChi:InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
定義日:2013-04-11
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
1OY
1OY
表記:(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
組成式:C27 H31 Cl2 F2 N3 O3
SMILES:Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F
InChi:InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1
定義日:2013-04-16
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
0UX
0UX
表記:6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C23 H31 N7 O
SMILES:O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC
InChi:InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23-
定義日:2012-06-25
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
0V2
0V2
表記:6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C33 H35 N7 O
SMILES:O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4ccccc4)cc5)CC6)NC
InChi:InChI=1S/C33H35N7O/c1-35-33-37-28-19-27-29(38-32(34)40-31(27)41)26(30(28)39-33)17-18-36-20-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)24-5-3-2-4-6-24/h2-6,13-16,19,21,23,36H,9-12,17-18,20H2,1H3,(H2,35,37,39)(H3,34,38,40,41)/t21-,23-
定義日:2012-06-27
最終更新日:2013-07-19
公開日:2013-07-24
識別子（ID）:6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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件を2024-09-11に公開中

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