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EMH
EMH
表記:9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
組成式:C30 H34 N4 O2
SMILES:N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C
InChi:InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
定義日:2010-10-26
最終更新日:2011-06-04
識別子（ID）:9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
EMQ
EMQ
表記:1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
組成式:C25 H31 F3 N4 O2
SMILES:CN(C)CCNC(=O)NC[CH]1CC[CH]2[CH](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4
InChi:InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
定義日:2010-01-22
最終更新日:2011-06-04
識別子（ID）:1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-dimethylaminoethyl)urea
642
642
表記:(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
組成式:C29 H24 N2 O4
SMILES:O=C5NC(c4ccc(OCc2c3ccccc3nc(c1ccccc1)c2)cc4)CC56C(C(=O)O)C6
InChi:InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
定義日:2008-10-27
最終更新日:2011-06-04
識別子（ID）:(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
ENT
ENT
表記:3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
組成式:C16 H23 N3 O6 S
SMILES:O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
InChi:InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1
定義日:2005-12-01
最終更新日:2011-06-04
識別子（ID）:[(3R)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
EQI
EQI
表記:EQUILIN
組成式:C18 H20 O2
SMILES:O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C
InChi:InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
定義日:1999-12-08
最終更新日:2011-06-04
識別子（ID）:3-hydroxyestra-1,3,5(10),7-tetraen-17-one
682
682
表記:N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
組成式:C15 H27 N7 O3 S
SMILES:O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C
InChi:InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1
定義日:2006-01-10
最終更新日:2011-06-04
識別子（ID）:N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N~2~-carbamoyl-L-valinamide
ERC
ERC
表記:8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
組成式:C23 H28 N2 O5 S
SMILES:O=C3C=Cc1c(c(O)ccc1C(O)CNCCc2ccc(OCCCS)c(OC)c2)N3
InChi:InChI=1S/C23H28N2O5S/c1-29-21-13-15(3-7-20(21)30-11-2-12-31)9-10-24-14-19(27)16-4-6-18(26)23-17(16)5-8-22(28)25-23/h3-8,13,19,24,26-27,31H,2,9-12,14H2,1H3,(H,25,28)/t19-/m0/s1
定義日:2010-10-25
最終更新日:2011-06-04
識別子（ID）:8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
ES1
ES1
表記:quinolin-4-ol
組成式:C9 H7 N O
SMILES:Oc1ccnc2ccccc12
InChi:InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
定義日:2009-12-02
最終更新日:2011-06-04
識別子（ID）:quinolin-4-ol
ES5
ES5
表記:quinolin-6-amine
組成式:C9 H8 N2
SMILES:Nc1ccc2ncccc2c1
InChi:InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2
定義日:2009-12-04
最終更新日:2011-06-04
識別子（ID）:quinolin-6-amine
6C3
6C3
表記:6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
組成式:C19 H13 Cl N2 O2
SMILES:Clc1cc2C(=C(C(=O)Nc2cc1)c3onc(c3)C)c4ccccc4
InChi:InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
定義日:2006-08-14
最終更新日:2011-06-04
識別子（ID）:6-chloro-3-(3-methylisoxazol-5-yl)-4-phenylquinolin-2(1H)-one
EV2
EV2
表記:3-pyrrolidin-1-ylquinoxalin-2-amine
組成式:C12 H14 N4
SMILES:n1c3ccccc3nc(c1N2CCCC2)N
InChi:InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)
定義日:2009-06-18
最終更新日:2011-06-04
識別子（ID）:3-pyrrolidin-1-ylquinoxalin-2-amine
6CP
6CP
表記:6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
組成式:C18 H20 Cl N5 O
SMILES:Clc1cccc(c1)Nc3nc(OCC2CCCCC2)c4c(n3)ncn4
InChi:InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
定義日:2002-07-21
最終更新日:2011-06-04
識別子（ID）:N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine
LW4
LW4
表記:3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
組成式:C25 H22 N6 O2
SMILES:O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c5nc(nc4ccccc45)N6CCN(C)CC6
InChi:InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
定義日:2009-09-08
最終更新日:2011-06-04
識別子（ID）:3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
LWH
LWH
表記:4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
組成式:C21 H20 N6 O
SMILES:n1c(nc3c(c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O
InChi:InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1
定義日:2010-07-26
最終更新日:2011-06-04
識別子（ID）:4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
LWY
LWY
表記:1-[(R)-hydroxy(methyl)phosphoryl]-L-proline
組成式:C6 H12 N O4 P
SMILES:C[P](O)(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C6H12NO4P/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
定義日:2010-02-26
最終更新日:2011-06-04
識別子（ID）:(2S)-1-[hydroxy(methyl)phosphoryl]pyrrolidine-2-carboxylic acid
LX9
LX9
表記:6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one
組成式:C26 H21 N5 O
SMILES:Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5
InChi:InChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32)
定義日:2009-11-04
最終更新日:2011-06-04
識別子（ID）:6-[3-azanyl-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
LXX
LXX
表記:6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline
組成式:C20 H13 N5
SMILES:[nH]1ncc2cc(cnc12)c3ccc4nccc(c5ccncc5)c4c3
InChi:InChI=1S/C20H13N5/c1-2-19-18(17(5-8-22-19)13-3-6-21-7-4-13)10-14(1)15-9-16-12-24-25-20(16)23-11-15/h1-12H,(H,23,24,25)
定義日:2010-01-08
最終更新日:2011-06-04
識別子（ID）:6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-yl-quinoline
LZI
LZI
表記:(4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide
組成式:C27 H27 Cl F N5 O4 S
SMILES:O=C(NC4CC(C(=O)NCC1CC1)N(CC(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4)c5sc(Cl)cc5
InChi:InChI=1S/C27H27ClFN5O4S/c28-23-9-8-22(39-23)27(38)31-17-11-21(26(37)30-13-16-4-5-16)33(14-17)15-24(35)32-20-7-6-18(12-19(20)29)34-10-2-1-3-25(34)36/h1-3,6-10,12,16-17,21H,4-5,11,13-15H2,(H,30,37)(H,31,38)(H,32,35)/t17-,21+/m1/s1
定義日:2008-06-26
最終更新日:2011-06-04
識別子（ID）:(4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cyclopropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-L-prolinamide
LZR
LZR
表記:6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE
組成式:C25 H26 N4 O4
SMILES:O=C1N(C=CC5=C1CCN(C4=Nc3cc(OC)c(OCC2C=C2)cc3C(=O)N4)C5)CC6CC6
InChi:InChI=1S/C25H26N4O4/c1-32-21-11-20-19(10-22(21)33-14-16-4-5-16)23(30)27-25(26-20)29-9-7-18-17(13-29)6-8-28(24(18)31)12-15-2-3-15/h4-6,8,10-11,15-16H,2-3,7,9,12-14H2,1H3,(H,26,27,30)
定義日:2008-10-10
最終更新日:2011-06-04
識別子（ID）:6-(cycloprop-2-en-1-ylmethoxy)-2-[6-(cyclopropylmethyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]-7-methoxyquinazolin-4(3H)-one
LZS
LZS
表記:N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE
組成式:C27 H32 F3 N5 O5 S
SMILES:FC(F)(F)CS(=O)(=O)Nc3nc(nc2cc(OC)c(OCC1CC1)cc23)N5CCC4=C(C=CN(C4=O)CC(C)C)C5
InChi:InChI=1S/C27H32F3N5O5S/c1-16(2)12-34-8-6-18-13-35(9-7-19(18)25(34)36)26-31-21-11-22(39-3)23(40-14-17-4-5-17)10-20(21)24(32-26)33-41(37,38)15-27(28,29)30/h6,8,10-11,16-17H,4-5,7,9,12-15H2,1-3H3,(H,31,32,33)
定義日:2008-10-10
最終更新日:2011-06-04
識別子（ID）:N-{6-(cyclopropylmethoxy)-7-methoxy-2-[6-(2-methylpropyl)-5-oxo-3,4,5,6-tetrahydro-2,6-naphthyridin-2(1H)-yl]quinazolin-4-yl}-2,2,2-trifluoroethanesulfonamide
M38
M38
表記:4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
組成式:C20 H15 N O4
SMILES:O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4
InChi:InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
定義日:2004-04-08
最終更新日:2011-06-04
識別子（ID）:4-(5,11-dioxo-5,11-dihydro-6H-indeno[1,2-c]isoquinolin-6-yl)butanoic acid
5EA
5EA
表記:5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
組成式:C20 H19 F3 I N5 O2
SMILES:Ic1ccc(c(F)c1)Nc2c(F)c(F)ccc2c3nnc(o3)NCCN4CCOCC4
InChi:InChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)
定義日:2004-02-10
最終更新日:2011-06-04
識別子（ID）:5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
M54
M54
表記:6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
組成式:C25 H22 N4 O2
SMILES:O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O)c4)=CN5)CCCN
InChi:InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
定義日:2007-09-18
最終更新日:2011-06-04
識別子（ID）:6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
5FW
5FW
表記:ISOPRENALINE
組成式:C11 H17 N O3
SMILES:CC(C)NC[CH](O)c1ccc(O)c(O)c1
InChi:InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
定義日:2010-11-30
最終更新日:2011-06-04
識別子（ID）:4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
5JZ
5JZ
表記:N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
組成式:C36 H38 N8 O5
SMILES:O=C(N2c1ccccc1CCC2)c3ccc4ncn(c4c3)c5nc(nc(OCC)n5)NC(C(=O)NC)Cc6ccc7OC(OCc7c6)(C)C
InChi:InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
定義日:2009-05-04
最終更新日:2011-06-04
識別子（ID）:N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide

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