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7X7
7X7
表記:N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
組成式:C21 H20 Cl N5 O3
SMILES:Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5
InChi:InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
定義日:2008-06-30
最終更新日:2011-06-04
識別子（ID）:N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PHN
PHN
表記:1,10-PHENANTHROLINE
組成式:C12 H8 N2
SMILES:n1c3c(ccc1)ccc2cccnc23
InChi:InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:1,10-phenanthroline
812
812
表記:N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
組成式:C18 H22 N2 O
SMILES:O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3
InChi:InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
定義日:2009-01-20
最終更新日:2011-06-04
識別子（ID）:N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
238
238
表記:6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID
組成式:C23 H15 Cl F N O2
SMILES:Fc1ccccc1c4ccc(c2nc3ccc(Cl)cc3c(c2C)C(=O)O)cc4
InChi:InChI=1S/C23H15ClFNO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
定義日:2007-05-29
最終更新日:2011-06-04
識別子（ID）:6-chloro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
23Q
23Q
表記:(2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
組成式:C22 H27 F N2 O2
SMILES:COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4cccc(CF)c4
InChi:InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20+/m1/s1
定義日:2009-12-14
最終更新日:2011-06-04
識別子（ID）:(2S,3S,5R,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine
23U
23U
表記:beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
組成式:C27 H28 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
InChi:InChI=1S/C27H28ClN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25+/m0/s1
定義日:2008-06-19
最終更新日:2011-06-04
識別子（ID）:beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
BPR
BPR
表記:(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE
組成式:C9 H17 B N2 O3
SMILES:O=C(N1C(B(O)O)CCC1)C2NCCC2
InChi:InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
定義日:2005-08-19
最終更新日:2011-06-04
識別子（ID）:[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid
253
253
表記:10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
組成式:C19 H18 N4 O2
SMILES:n2c1cc(OC)c(OC)cc1c4c(c2)c(nc3c(c(N)ccc34)C)N
InChi:InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
定義日:2007-09-18
最終更新日:2011-06-04
識別子（ID）:10,11-dimethoxy-4-methyldibenzo[c,f][2,7]naphthyridine-3,6-diamine
255
255
表記:N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
組成式:C24 H24 N4 O2 S
SMILES:O=S(=O)(NC(C)(C)C)c1ccc(cc1)c2cc3c(cccc3nc2)Nc4ncccc4
InChi:InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
定義日:2007-09-24
最終更新日:2011-06-04
識別子（ID）:N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
BQM
BQM
表記:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
組成式:C21 H18 F6 N2 O2 S
SMILES:O=C(C=Cc2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
InChi:InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
定義日:2008-01-03
最終更新日:2011-06-04
識別子（ID）:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
BQN
BQN
表記:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
組成式:C27 H22 F6 N2 O3 S
SMILES:O=C(C=Cc3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
InChi:InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
定義日:2008-01-03
最終更新日:2011-06-04
識別子（ID）:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
BRF
BRF
表記:6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID
組成式:C23 H15 F2 N O2
SMILES:Fc1ccccc1c4ccc(c2nc3ccc(F)cc3c(c2C)C(=O)O)cc4
InChi:InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
定義日:2004-01-08
最終更新日:2011-06-04
識別子（ID）:6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid
BRQ
BRQ
表記:{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE
組成式:C16 H12 Cl F N3 O S
SMILES:Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N
InChi:InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
定義日:2006-07-26
最終更新日:2011-06-04
識別子（ID）:4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium
BSI
BSI
表記:2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
組成式:C22 H19 N O4 S
SMILES:O=S(=O)(c2ccc(c1ccccc1)cc2)N4C(C(=O)O)Cc3c(cccc3)C4
InChi:InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
定義日:1999-08-04
最終更新日:2011-06-04
識別子（ID）:(3R)-2-(biphenyl-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
BTH
BTH
表記:4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
組成式:C30 H31 N5 O5 S
SMILES:O=C(O)CC(C(=O)C)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38)/t22-,25+/m1/s1
定義日:2004-01-09
最終更新日:2011-06-04
識別子（ID）:(3S)-4-oxo-3-{[(2S)-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}pentanoic acid
BWP
BWP
表記:(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
組成式:C21 H24 Br N5 O2
SMILES:Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3
InChi:InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
定義日:2002-06-11
最終更新日:2011-06-04
識別子（ID）:(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
2A6
2A6
表記:2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
組成式:C18 H21 N5 O
SMILES:n2c(OCC1CCCCC1)c4c(nc2Nc3ccccc3)ncn4
InChi:InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
定義日:2002-07-21
最終更新日:2011-06-04
識別子（ID）:6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
2AN
2AN
表記:8-ANILINO-1-NAPHTHALENE SULFONATE
組成式:C16 H13 N O3 S
SMILES:O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
InChi:InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:8-(phenylamino)naphthalene-1-sulfonic acid
BYP
BYP
表記:(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
組成式:C21 H24 Br N5 O2
SMILES:Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3
InChi:InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1
定義日:2002-06-11
最終更新日:2011-06-04
識別子（ID）:(2R)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
2CS
2CS
表記:3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
組成式:C34 H35 Cl N2 O3 S
SMILES:O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5
InChi:InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
定義日:2007-06-15
最終更新日:2011-06-04
識別子（ID）:3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
2CY
2CY
表記:5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
組成式:C17 H17 F N4 O2
SMILES:Fc3cccc(OCCCOc2c1c(nc(nc1N)N)ccc2)c3
InChi:InChI=1S/C17H17FN4O2/c18-11-4-1-5-12(10-11)23-8-3-9-24-14-7-2-6-13-15(14)16(19)22-17(20)21-13/h1-2,4-7,10H,3,8-9H2,(H4,19,20,21,22)
定義日:2009-08-25
最終更新日:2011-06-04
識別子（ID）:5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
C0P
C0P
表記:4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE
組成式:C16 H17 Cl3 N4 O2
SMILES:Clc1nc(nc(c1)c3cc(OCCN2CCOCC2)c(Cl)cc3Cl)N
InChi:InChI=1S/C16H17Cl3N4O2/c17-11-8-12(18)14(25-6-3-23-1-4-24-5-2-23)7-10(11)13-9-15(19)22-16(20)21-13/h7-9H,1-6H2,(H2,20,21,22)
定義日:2010-06-21
最終更新日:2011-06-04
識別子（ID）:4-chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
C0Y
C0Y
表記:(3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE
組成式:C15 H21 N O3
SMILES:O=C(c1ccc(O)c(c1)C(C)(C)C)N2CCOCC2
InChi:InChI=1S/C15H21NO3/c1-15(2,3)12-10-11(4-5-13(12)17)14(18)16-6-8-19-9-7-16/h4-5,10,17H,6-9H2,1-3H3
定義日:2010-06-21
最終更新日:2011-06-04
識別子（ID）:2-tert-butyl-4-(morpholin-4-ylcarbonyl)phenol
2EA
2EA
表記:(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE
組成式:C25 H22 N4 O
SMILES:n2ccc1cc(ccc1c2)c5cc(OCC(N)CC3c4ccccc4N=C3)cnc5
InChi:InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21?,22-/m0/s1
定義日:2005-12-22
最終更新日:2011-06-04
識別子（ID）:(2S)-1-[(3R)-3H-indol-3-yl]-3-[(5-isoquinolin-6-ylpyridin-3-yl)oxy]propan-2-amine
C19
C19
表記:3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
組成式:C24 H23 N5 O
SMILES:O=C5C(c2cc1cnc(nc1cc2)N)=C(C=CN5c3ccc4c(c3)NCC4(C)C)C
InChi:InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
定義日:2008-04-01
最終更新日:2011-06-04
識別子（ID）:3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methylpyridin-2(1H)-one

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