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T10
T10
表記:[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
組成式:C27 H28 N2 O5
SMILES:O=C(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3
InChi:InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
定義日:2002-08-14
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide
T11
T11
表記:4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE
組成式:C11 H12 F3 N3 O2
SMILES:O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F)F
InChi:InChI=1S/C11H12F3N3O2/c12-11(13,14)10(16-17-10)7-3-1-6(2-4-7)5-8(15)9(18)19/h1-4,8,16-17H,5,15H2,(H,18,19)/t8-/m0/s1
定義日:2007-06-05
最終更新日:2011-06-04
識別子（ID）:4-[3-(trifluoromethyl)diaziridin-3-yl]-L-phenylalanine
O40
O40
表記:4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
組成式:C23 H24 F3 N3 O5
SMILES:O=C(O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(F)(F)F)c3CCC
InChi:InChI=1S/C23H24F3N3O5/c1-3-5-16-18(11-10-17-19(16)34-28-20(17)23(24,25)26)33-13-4-12-29(2)22(32)27-15-8-6-14(7-9-15)21(30)31/h6-11H,3-5,12-13H2,1-2H3,(H,27,32)(H,30,31)
定義日:2009-08-19
最終更新日:2011-06-04
識別子（ID）:4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
TUI
TUI
表記:2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
組成式:C21 H18 N6 O4 S2
SMILES:O=C(Nc2ncc(Sc1ncccc1)s2)NCc4nc(c3ccc(OCC(=O)O)cc3)cn4
InChi:InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
定義日:2007-08-13
最終更新日:2011-06-04
識別子（ID）:(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
T12
T12
表記:1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
組成式:C22 H24 N4 O6
SMILES:[O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO
InChi:InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
定義日:2006-11-07
最終更新日:2011-06-04
識別子（ID）:1-(3-hydroxypropyl)-2-{[(3-nitrophenyl)carbonyl]amino}-1H-benzimidazol-5-yl 2,2-dimethylpropanoate
PS1
PS1
表記:1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE]
組成式:C26 H49 N O10 P
SMILES:O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCC(N)C(=O)O)CCCCCCCCC
InChi:InChI=1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-,23+/m1/s1
定義日:2004-08-02
最終更新日:2011-06-04
識別子（ID）:O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine
NPA
NPA
表記:2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
組成式:C8 H7 N O5
SMILES:O=[N+]([O-])c1cc(ccc1O)CC(=O)O
InChi:InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(4-hydroxy-3-nitrophenyl)acetic acid
ZEB
ZEB
表記:4-HYDROXY-3,4-DIHYDRO-ZEBULARINE
組成式:C9 H14 N2 O6
SMILES:O=C1NC(O)C=CN1C2OC(C(O)C2O)CO
InChi:InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4-8,12-15H,3H2,(H,10,16)/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）:(4R)-4-hydroxy-1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one
XCL
XCL
表記:[(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
組成式:C11 H16 N3 O6 P
SMILES:O=C1N=C(C=CN1C2C=CC(COP(=O)(O)O)C(O)C2)N
InChi:InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m0/s1
定義日:2006-05-19
最終更新日:2011-06-04
識別子（ID）:[(1S,4R,6R)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
YBH
YBH
表記:4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
組成式:C29 H28 N4 O6 S
SMILES:O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
定義日:2004-01-09
最終更新日:2011-06-04
識別子（ID）:(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid
NPB
NPB
表記:3-NITROPHENYLBORONIC ACID
組成式:C6 H6 B N O4
SMILES:[O-][N+](=O)c1cc(B(O)O)ccc1
InChi:InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
定義日:2001-11-19
最終更新日:2011-06-04
識別子（ID）:(3-nitrophenyl)boronic acid
ZEC
ZEC
表記:6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE
組成式:C7 H6 N2 O3 S2
SMILES:O=S(=O)(c1nc2ccc(O)cc2s1)N
InChi:InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)
定義日:2005-09-13
最終更新日:2011-06-04
識別子（ID）:6-hydroxy-1,3-benzothiazole-2-sulfonamide
WW8
WW8
表記:N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
組成式:C35 H38 Cl2 N6 O
SMILES:CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6
InChi:InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
定義日:2010-01-25
最終更新日:2011-06-04
識別子（ID）:[6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indol-2-yl]-[(3S)-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
S79
S79
表記:6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C20 H16 N6 O
SMILES:O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N
InChi:InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
定義日:2007-08-23
最終更新日:2011-06-04
識別子（ID）:6-amino-2-[(naphthalen-1-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
PS4
PS4
表記:N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
組成式:C23 H28 Cl N3 O4 S
SMILES:O=C(N1CCCC1CNC(=O)c2cccc(c2)S(=O)(=O)C)CC(N)Cc3cccc(Cl)c3
InChi:InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
定義日:2009-04-15
最終更新日:2011-06-04
識別子（ID）:N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
VI
VI
表記:1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID
組成式:C17 H12 N2 O4
SMILES:O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3
InChi:InChI=1S/C17H12N2O4/c20-16(21)13-14(11-7-3-1-4-8-11)18-19(15(13)17(22)23)12-9-5-2-6-10-12/h1-10H,(H,20,21)(H,22,23)
定義日:2006-03-29
最終更新日:2011-06-04
識別子（ID）:1,3-diphenyl-1H-pyrazole-4,5-dicarboxylic acid
TFZ
TFZ
表記:N-phenyl-2-(trifluoromethyl)benzamide
組成式:C14 H10 F3 N O
SMILES:FC(F)(F)c1ccccc1C(=O)Nc2ccccc2
InChi:InChI=1S/C14H10F3NO/c15-14(16,17)12-9-5-4-8-11(12)13(19)18-10-6-2-1-3-7-10/h1-9H,(H,18,19)
定義日:2010-02-10
最終更新日:2011-06-04
識別子（ID）:N-phenyl-2-(trifluoromethyl)benzamide
T15
T15
表記:2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
組成式:C26 H34 N6 O5 S
SMILES:O=C(NC(C)(C)C)Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O)Cc2ccccc2)C3=O)C
InChi:InChI=1S/C26H34N6O5S/c1-18-11-12-21(30-38(36,37)16-20-9-7-6-8-10-20)25(35)32(18)15-23(33)27-13-22-19(2)28-17-31(22)14-24(34)29-26(3,4)5/h6-12,17,30H,13-16H2,1-5H3,(H,27,33)(H,29,34)
定義日:2008-01-31
最終更新日:2011-06-04
識別子（ID）:2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
Q74
Q74
表記:2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
組成式:C17 H10 F3 N3 O2 S
SMILES:O=C(O)Cn2c1ncccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
InChi:InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
定義日:2009-02-10
最終更新日:2011-06-04
識別子（ID）:{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
PS5
PS5
表記:PENTASULFIDE-SULFUR
組成式:S5
SMILES:[S-]SSS[S-]
InChi:InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2
定義日:2003-09-15
最終更新日:2011-06-04
識別子（ID）:pentasulfane-1,5-diide
T16
T16
表記:BOROLOG2
組成式:C23 H32 B Br2 N3 O6
SMILES:O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2
InChi:InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide
0C
0C
表記:L-CYTIDINE-5'-MONOPHOSPHATE
組成式:C9 H14 N3 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1
定義日:2009-07-16
最終更新日:2011-06-04
識別子（ID）:4-amino-1-(5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one
TUO
TUO
表記:2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
組成式:C15 H14 N4 O3 S
SMILES:O=S(=O)(c1cc2c(cc1)nc(c2c3ccccc3)C(=O)NN)N
InChi:InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)
定義日:2007-11-05
最終更新日:2011-06-04
識別子（ID）:2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
T18
T18
表記:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
組成式:C25 H19 F2 N3 O6 S2
SMILES:Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O
InChi:InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3
定義日:2009-02-26
最終更新日:2011-06-04
識別子（ID）:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
NPG
NPG
表記:N-SUCCINYL PHENYLGLYCINE
組成式:C12 H13 N O5
SMILES:O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1
InChi:InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1
定義日:2004-03-04
最終更新日:2011-06-04
識別子（ID）:4-{[(R)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid

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