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OQB
OQB
表記:4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
組成式:C26 H22 N6 O5
SMILES:O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
定義日:2004-01-09
最終更新日:2011-06-04
識別子（ID）:(3S)-4-oxo-3-[({6-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]pyridin-3-yl}carbonyl)amino]butanoic acid
2T3
2T3
表記:(2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID
組成式:C10 H11 N O5
SMILES:O=C(Nc1ccccc1)C(O)C(O)C(=O)O
InChi:InChI=1S/C10H11NO5/c12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h1-5,7-8,12-13H,(H,11,14)(H,15,16)/t7-,8-/m1/s1
定義日:2007-03-14
最終更新日:2011-06-04
識別子（ID）:(2R,3R)-2,3-dihydroxy-4-oxo-4-(phenylamino)butanoic acid
7CP
7CP
表記:(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
組成式:C18 H18 Cl2 N4 O
SMILES:N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3
InChi:InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
定義日:2007-11-30
最終更新日:2011-06-04
識別子（ID）:(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
OXI
OXI
表記:OXOLINIC ACID
組成式:C13 H11 N O5
SMILES:O=C1c3c(N(C=C1C(=O)O)CC)cc2OCOc2c3
InChi:InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
定義日:2002-01-14
最終更新日:2011-06-04
識別子（ID）:5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
P1O
P1O
表記:1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
組成式:C28 H57 N O8 P
SMILES:O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC)CCCCCCCCC
InChi:InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1
定義日:2004-07-27
最終更新日:2011-06-04
識別子（ID）:(4R,7R)-7-(decanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonadecan-1-aminium 4-oxide
P38
P38
表記:5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
組成式:C33 H32 N8 O3
SMILES:O=C(NC(/c1ccccc1)=C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C)c6)C
InChi:InChI=1S/C33H32N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20H,3,13-16H2,1-2H3,(H,37,43)(H,38,42)(H,35,36,39)
定義日:2008-01-16
最終更新日:2011-06-04
識別子（ID）:5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
P39
P39
表記:5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
組成式:C34 H35 N7 O3
SMILES:O=C(NC(c1ccccc1)C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ccc4)N5CCOCC5)C)c6)C
InChi:InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
定義日:2008-01-16
最終更新日:2011-06-04
識別子（ID）:5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
7L4
7L4
表記:2-PHENYLQUINOLIN-4-OL
組成式:C15 H11 N O
SMILES:Oc1cc(nc2ccccc12)c3ccccc3
InChi:InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)
定義日:2010-11-16
最終更新日:2011-06-04
識別子（ID）:2-phenylquinolin-4-ol
AHQ
AHQ
表記:(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
組成式:C14 H14 N2 O8
SMILES:O=C(O)C3Nc1c(c(O)c(O)c2c1C(C(=O)O)CC(C(=O)O)N2)C3
InChi:InChI=1S/C14H14N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1
定義日:2009-06-02
最終更新日:2011-06-04
識別子（ID）:(2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
AIQ
AIQ
表記:2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE
組成式:C12 H12 N6 O S
SMILES:O=C1c2c(N=C(N)N1)c(cc(N)c2)CSc3nccn3
InChi:InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
定義日:2001-10-16
最終更新日:2011-06-04
識別子（ID）:2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]quinazolin-4(3H)-one
008
008
表記:(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
組成式:C20 H22 F N3 O2
SMILES:Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3
InChi:InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
定義日:2005-06-09
最終更新日:2011-06-04
識別子（ID）:(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
AJM
AJM
表記:AJMALINE
組成式:C18 H22 N2 O2
SMILES:OC2C14c6ccccc6N(C1C5N3C(O)CC(C2C3C4)C5)C
InChi:InChI=1S/C18H22N2O2/c1-19-11-5-3-2-4-10(11)18-8-13-15(17(18)22)9-6-12(16(18)19)20(13)14(21)7-9/h2-5,9,12-17,21-22H,6-8H2,1H3/t9-,12-,13-,14-,15-,16-,17+,18+/m0/s1
定義日:2005-06-03
最終更新日:2011-06-04
識別子（ID）:(5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol
AJZ
AJZ
表記:3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
組成式:C16 H15 N3 O2 S
SMILES:Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4
InChi:InChI=1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2
定義日:2010-02-15
最終更新日:2011-06-04
識別子（ID）:3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
018
018
表記:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
組成式:C12 H9 F3 N2 O2 S
SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
InChi:InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
定義日:2009-05-07
最終更新日:2011-06-04
識別子（ID）:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
01G
01G
表記:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
組成式:C14 H23 N6 O15 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O
InChi:InChI=1S/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1
定義日:2007-09-18
最終更新日:2011-06-04
識別子（ID）:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
020
020
表記:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
組成式:C12 H9 F3 N2 O3
SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2
InChi:InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2
定義日:2009-05-07
最終更新日:2011-06-04
識別子（ID）:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
023
023
表記:N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
組成式:C21 H33 N3 O4
SMILES:O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C
InChi:InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
定義日:2009-07-22
最終更新日:2011-06-04
識別子（ID）:N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide
ALR
ALR
表記:ALRESTATIN
組成式:C14 H9 N O4
SMILES:O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O
InChi:InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid
AM7
AM7
表記:2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
組成式:C35 H35 F N4 O5
SMILES:O=C1N(C(=NC=C1c5ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(F)c5)Cc6ccccc6)C
InChi:InChI=1S/C35H35FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23H,6,13-19H2,1-2H3
定義日:2007-10-03
最終更新日:2011-06-04
識別子（ID）:2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
AMI
AMI
表記:ALLOSAMIZOLINE
組成式:C9 H16 N2 O4
SMILES:N1=C(OC2C1C(O)C(O)C2CO)N(C)C
InChi:InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
AN0
AN0
表記:N-ACETYL-L-NORVALINE
組成式:C7 H13 N O3
SMILES:O=C(NC(C(=O)O)CCC)C
InChi:InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
定義日:2005-06-08
最終更新日:2011-06-04
識別子（ID）:N-acetyl-L-norvaline
ANI
ANI
表記:4-(trifluoromethyl)aniline
組成式:C7 H6 F3 N
SMILES:FC(F)(F)c1ccc(N)cc1
InChi:InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-(trifluoromethyl)aniline
062
062
表記:3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
組成式:C26 H25 Cl N4 O4
SMILES:O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5
InChi:InChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1
定義日:2005-05-26
最終更新日:2011-06-04
識別子（ID）:N-[2-(aminomethyl)-5-chlorobenzyl]-1-{[(5R)-5-hydroxy-2-oxido-5H-indeno[1,2-c]pyridin-5-yl]carbonyl}-L-prolinamide
066
066
表記:6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
組成式:C27 H26 N4 O5 S
SMILES:O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
InChi:InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
定義日:2009-04-03
最終更新日:2011-06-04
識別子（ID）:6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
APQ
APQ
表記:2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
組成式:C12 H16 N4 O S
SMILES:O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCC
InChi:InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
定義日:2001-10-16
最終更新日:2011-06-04
識別子（ID）:2,6-diamino-8-[(propylsulfanyl)methyl]quinazolin-4(3H)-one

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