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3MR
3MR
表記:(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE
組成式:C31 H42 N4 O2
SMILES:O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5
InChi:InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
定義日:2007-05-31
最終更新日:2011-06-04
識別子（ID）:(4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide
3NC
3NC
表記:cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
組成式:C16 H18 Cl N3 O2
SMILES:O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
InChi:InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+
定義日:2010-06-08
最終更新日:2011-06-04
識別子（ID）:cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
3ND
3ND
表記:(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
組成式:C20 H17 Cl2 N3 O2
SMILES:O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C4C(c3ccc(Cl)cc3)CNC4
InChi:InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-4,6-8,15-16,23H,5,9-10H2,(H,25,27)/t15-,16+/m0/s1
定義日:2010-06-08
最終更新日:2011-06-04
識別子（ID）:(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
NN2
NN2
表記:1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
組成式:C21 H18 F N3 O4 S
SMILES:Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
InChi:InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
定義日:2006-04-10
最終更新日:2011-06-04
識別子（ID）:1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one
701
701
表記:(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
組成式:C18 H24 Cl N3 O5 S2
SMILES:Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3
InChi:InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
定義日:2007-03-27
最終更新日:2011-06-04
識別子（ID）:(1E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide
NPH
NPH
表記:CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE
組成式:C17 H16 N4 O3 S
SMILES:O=C(O)C(N)CSCC(=O)Nc2cc1cccnc1c3ncccc23
InChi:InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:S-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]-L-cysteine
723
723
表記:(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid
組成式:C17 H12 Cl N O3
SMILES:OC(=O)CC1=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
InChi:InChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)
定義日:2010-02-19
最終更新日:2011-06-04
識別子（ID）:2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethanoic acid
NR9
NR9
表記:(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
組成式:C18 H13 N3 O S2
SMILES:O=C1N=C(S/C1=Cc3cc2cccnc2cc3)NCc4sccc4
InChi:InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-
定義日:2010-07-02
最終更新日:2011-06-04
識別子（ID）:(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
737
737
表記:N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE
組成式:C32 H33 N9 O3 S
SMILES:O=C(c1nccs1)C(NC(=O)CN4C(=NC=C(NCc3c2ncccc2ccc3)C4=O)c5cccc(c5)C)CCCNC(=[N@H])N
InChi:InChI=1S/C32H33N9O3S/c1-20-6-2-8-22(16-20)29-39-18-25(38-17-23-9-3-7-21-10-4-12-35-27(21)23)31(44)41(29)19-26(42)40-24(11-5-13-37-32(33)34)28(43)30-36-14-15-45-30/h2-4,6-10,12,14-16,18,24,38H,5,11,13,17,19H2,1H3,(H,40,42)(H4,33,34,37)/t24-/m0/s1
定義日:2005-07-27
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide
73Q
73Q
表記:6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
組成式:C12 H10 Cl N3 O2
SMILES:Clc3cc2C(=O)c1c(nn(c1N(O)c2cc3)C)C
InChi:InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
定義日:2006-04-10
最終更新日:2011-06-04
識別子（ID）:6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-b]quinolin-4-one
741
741
表記:4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile
組成式:C27 H29 Cl N6 O3 S
SMILES:N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4
InChi:InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)
定義日:2008-11-06
最終更新日:2011-06-04
識別子（ID）:4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxyquinoline-3-carbonitrile
NST
NST
表記:3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID
組成式:C11 H8 N2 O6 S2
SMILES:O=C(O)c1sccc1S(=O)(=O)Nc2cccc([N+]([O-])=O)c2
InChi:InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
定義日:2004-09-27
最終更新日:2011-06-04
識別子（ID）:3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
750
750
表記:5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
組成式:C40 H47 N5 O7
SMILES:O=C3CN(C(=O)Cc2cccc(c1ncccc1)c2)CCCC3NC(=O)C(NC(=O)c6oc5c(cc(OCCN4CCOCC4)cc5)c6)CC(C)C
InChi:InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
定義日:2003-01-07
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
NTM
NTM
表記:QUINOLINIC ACID
組成式:C7 H5 N O4
SMILES:O=C(O)c1ncccc1C(=O)O
InChi:InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:pyridine-2,3-dicarboxylic acid
OA3
OA3
表記:4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
組成式:C10 H13 N3 O
SMILES:O=C2c1c(ncnc1N)CC(C2)(C)C
InChi:InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)
定義日:2008-12-18
最終更新日:2011-06-04
識別子（ID）:4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
OA4
OA4
表記:5-methyl-6-phenylquinazoline-2,4-diamine
組成式:C15 H14 N4
SMILES:n3c1c(c(c(cc1)c2ccccc2)C)c(nc3N)N
InChi:InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)
定義日:2008-12-18
最終更新日:2011-06-04
識別子（ID）:5-methyl-6-phenylquinazoline-2,4-diamine
77Z
77Z
表記:2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
組成式:C23 H26 N4 O6 S
SMILES:O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C
InChi:InChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1
定義日:2009-05-18
最終更新日:2011-06-04
識別子（ID）:2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
2GJ
2GJ
表記:5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
組成式:C26 H31 N3 O5
SMILES:O=C(NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc3)CN4CCOCC4
InChi:InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
定義日:2007-09-24
最終更新日:2011-06-04
識別子（ID）:5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
2JZ
2JZ
表記:N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
組成式:C28 H26 F N7 O2
SMILES:Fc1ccccc1CCNc2nc(nc(n2)Nc3ccc(OC)c(OC)c3)Nc5cc4cccnc4cc5
InChi:InChI=1S/C28H26FN7O2/c1-37-24-12-10-21(17-25(24)38-2)33-28-35-26(31-15-13-18-6-3-4-8-22(18)29)34-27(36-28)32-20-9-11-23-19(16-20)7-5-14-30-23/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
定義日:2009-05-04
最終更新日:2011-06-04
識別子（ID）:N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
OI1
OI1
表記:3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
組成式:C32 H35 N3 O5
SMILES:O=C(NCCc1ccc(O)cc1)C([N+]2=C([O-])C5N(C(=O)C2Cc3ccc(O)cc3)Cc4c(cccc4)C5)CCC
InChi:InChI=1S/C32H35N3O5/c1-2-5-27(30(38)33-17-16-21-8-12-25(36)13-9-21)35-29(18-22-10-14-26(37)15-11-22)31(39)34-20-24-7-4-3-6-23(24)19-28(34)32(35)40/h3-4,6-15,27-29H,2,5,16-20H2,1H3,(H3,33,36,37,38)/t27-,28-,29-/m0/s1
定義日:2003-09-09
最終更新日:2011-06-04
識別子（ID）:(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate
2MQ
2MQ
表記:6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C12 H15 N7 O
SMILES:O=C3NC(=Nc2c(c1nc(nc1cc23)NC)CCN)N
InChi:InChI=1S/C12H15N7O/c1-15-12-16-7-4-6-8(17-11(14)19-10(6)20)5(2-3-13)9(7)18-12/h4H,2-3,13H2,1H3,(H2,15,16,18)(H3,14,17,19,20)
定義日:2009-03-02
最終更新日:2011-06-04
識別子（ID）:6-amino-4-(2-aminoethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
2NQ
2NQ
表記:N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
組成式:C24 H20 Cl F N4 O3 S
SMILES:Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3c(ccnc3cc4)N5CCOCC5
InChi:InChI=1S/C24H20ClFN4O3S/c25-24-22(29-34(31,32)19-4-2-18(26)3-5-19)14-17(15-28-24)16-1-6-21-20(13-16)23(7-8-27-21)30-9-11-33-12-10-30/h1-8,13-15,29H,9-12H2
定義日:2011-05-19
最終更新日:2011-06-04
識別子（ID）:N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
OLP
OLP
表記:2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE
組成式:C16 H19 Cl N6 O
SMILES:Clc3cccc(/N=C2N=C(Nc1c2ncn1C(C)C)NCCO)c3
InChi:InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
定義日:2006-05-15
最終更新日:2011-06-04
識別子（ID）:2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(1-methylethyl)-6,9-dihydro-3H-purin-2-yl]amino}ethanol
2PQ
2PQ
表記:2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
組成式:C38 H41 N O5
SMILES:O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C
InChi:InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)
定義日:2009-02-23
最終更新日:2011-06-04
識別子（ID）:2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
2RL
2RL
表記:N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
組成式:C26 H22 Cl N3 O5
SMILES:Clc1ccc(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5
InChi:InChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-10-9-22(19)35-18-7-8-21-23(13-18)34-12-11-30(21)26(31)29-17-5-3-16(27)4-6-17/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
定義日:2007-11-01
最終更新日:2011-06-04
識別子（ID）:N-(4-chlorophenyl)-7-[(6,7-dimethoxyquinolin-4-yl)oxy]-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide

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