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IZE
IZE
表記:N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE
組成式:C21 H16 F6 N4 O4 S
SMILES:O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(ccc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4
InChi:InChI=1S/C21H16F6N4O4S/c22-20(23,24)12-5-6-13-14(8-12)29-18(28-13)15(30-19(33)21(25,26)27)7-10-1-3-11(4-2-10)16-9-17(32)31-36(16,34)35/h1-6,8,15-16H,7,9H2,(H,28,29)(H,30,33)(H,31,32)/t15-,16-/m0/s1
定義日:2006-05-21
最終更新日:2011-06-04
識別子（ID）:N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide
IZF
IZF
表記:METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE
組成式:C31 H34 Cl N3 O10 S2
SMILES:O=C4NS(=O)(=O)C(c1ccc(cc1Cl)CC(C(=O)NCCCCCOc2cccc(O)c2C(=O)OC)NS(=O)(=O)c3ccccc3)C4
InChi:InChI=1S/C31H34ClN3O10S2/c1-44-31(39)29-25(36)11-8-12-26(29)45-16-7-3-6-15-33-30(38)24(34-46(40,41)21-9-4-2-5-10-21)18-20-13-14-22(23(32)17-20)27-19-28(37)35-47(27,42)43/h2,4-5,8-14,17,24,27,34,36H,3,6-7,15-16,18-19H2,1H3,(H,33,38)(H,35,37)/t24-,27-/m0/s1
定義日:2006-05-21
最終更新日:2011-06-04
識別子（ID）:methyl 2-{[5-({3-chloro-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate
IZG
IZG
表記:3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
組成式:C17 H15 F2 I N4 O4
SMILES:Ic1ccc(c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3)CC(O)CO)C
InChi:InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
定義日:2010-11-24
最終更新日:2011-06-04
識別子（ID）:3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
IZX
IZX
表記:1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl}methanediamine
組成式:C24 H20 N4 O2 S
SMILES:NC(N)c1sc2cccc(O[CH](c3onc(n3)c4ccccc4)c5ccccc5)c2c1
InChi:InChI=1S/C24H20N4O2S/c25-22(26)20-14-17-18(12-7-13-19(17)31-20)29-21(15-8-3-1-4-9-15)24-27-23(28-30-24)16-10-5-2-6-11-16/h1-14,21-22H,25-26H2/t21-/m1/s1
定義日:2010-01-22
最終更新日:2011-06-04
識別子（ID）:[4-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-benzothiophen-2-yl]methanediamine
J12
J12
表記:N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
組成式:C29 H43 N5 O8 S
SMILES:O=C(Nc3cc(C(=O)NCCCN1CCN(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc4sccc4
InChi:InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1
定義日:2003-07-17
最終更新日:2011-06-04
識別子（ID）:N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-[(thiophen-2-ylacetyl)amino]benzamide
J15
J15
表記:N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE
組成式:C23 H37 N5 O9
SMILES:[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCN(CCCN)CC2)c3
InChi:InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1
定義日:2003-07-17
最終更新日:2011-06-04
識別子（ID）:N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide
J1Z
J1Z
表記:thieno[3,2-b]thiophene
組成式:C6 H4 S2
SMILES:s1ccc2sccc12
InChi:InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H
定義日:2009-06-16
最終更新日:2011-06-04
識別子（ID）:thieno[3,2-b]thiophene
J2I
J2I
表記:2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
組成式:C23 H24 F2 N8 O2
SMILES:Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc(Nc2cc(nn2)C)c4cccn4n3)CC5
InChi:InChI=1S/C23H24F2N8O2/c1-14-10-20(29-28-14)26-22-19-4-3-5-33(19)30-23(27-22)32-8-6-31(7-9-32)21(34)13-16-17(24)11-15(35-2)12-18(16)25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,26,27,28,29,30)
定義日:2011-01-04
最終更新日:2011-06-04
識別子（ID）:2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
J30
J30
表記:4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
組成式:C19 H24 N2 O S
SMILES:O=C(N3CCN(Cc1cccc2c1cccc2)CC3)CCCS
InChi:InChI=1S/C19H24N2OS/c22-19(9-4-14-23)21-12-10-20(11-13-21)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-3,5-8,23H,4,9-15H2
定義日:2010-09-14
最終更新日:2011-06-04
識別子（ID）:1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-sulfanylbutan-1-one
J45
J45
表記:4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
組成式:C10 H8 Cl N5 O4 S
SMILES:O=S(=O)(N)c1ccc(cc1)Nc2ncnc(Cl)c2[N+]([O-])=O
InChi:InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
定義日:2010-03-29
最終更新日:2011-06-04
識別子（ID）:4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
J4Z
J4Z
表記:N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C20 H15 N5
SMILES:n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C
InChi:InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
定義日:2009-07-17
最終更新日:2011-06-04
識別子（ID）:N-(anthracen-2-yl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
J54
J54
表記:(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
組成式:C11 H14 N2 O4
SMILES:O=C(O)C(O)CNC(=O)NCc1ccccc1
InChi:InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
定義日:2007-06-13
最終更新日:2011-06-04
識別子（ID）:(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid
J5Z
J5Z
表記:5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C13 H10 F3 N5
SMILES:FC(F)(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C
InChi:InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
定義日:2009-07-17
最終更新日:2011-06-04
識別子（ID）:5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
J67
J67
表記:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
組成式:C25 H19 F N2 O4
SMILES:O=C3C(=NO)/c2c(C=Cc1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
InChi:InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-
定義日:2009-02-16
最終更新日:2011-06-04
識別子（ID）:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
J6Z
J6Z
表記:(2R)-butane-2-sulfonate
組成式:C4 H9 O3 S
SMILES:[O-]S(=O)(=O)C(C)CC
InChi:InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m1/s1
定義日:2009-07-23
最終更新日:2011-06-04
識別子（ID）:(2R)-butane-2-sulfonate
J72
J72
表記:(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
組成式:C17 H12 F2 N2 O4
SMILES:Fc1cc2c(cc1)N(C(=O)C/2=NO)Cc4cc(F)cc3c4OCOC3
InChi:InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+
定義日:2009-02-16
最終更新日:2011-06-04
識別子（ID）:(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
J74
J74
表記:4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
組成式:C12 H12 Cl N5 O4 S
SMILES:O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(Cl)c2[N+]([O-])=O
InChi:InChI=1S/C12H12ClN5O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H,15,16,17)
定義日:2010-03-18
最終更新日:2011-06-04
識別子（ID）:4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
J88
J88
表記:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
組成式:C23 H17 F N2 O4
SMILES:O=C3C(=NO)/c2c(c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
InChi:InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
定義日:2009-02-16
最終更新日:2011-06-04
識別子（ID）:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
J9Z
J9Z
表記:(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
組成式:C18 H16 N O5 P S
SMILES:[O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3ccccc3
InChi:InChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/p-2/t15-/m1/s1
定義日:2009-08-07
最終更新日:2011-06-04
識別子（ID）:(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
JAR
JAR
表記:6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:C20 H25 N5 O
SMILES:O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4
InChi:InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1
定義日:2009-09-16
最終更新日:2011-06-04
識別子（ID）:6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
JCB
JCB
表記:N-(P-TOLUENESULFONYL)-INDOLE
組成式:C15 H13 N O2 S
SMILES:O=S(=O)(c1ccc(cc1)C)n3c2ccccc2cc3
InChi:InChI=1S/C15H13NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h2-11H,1H3
定義日:2003-07-17
最終更新日:2011-06-04
識別子（ID）:1-[(4-methylphenyl)sulfonyl]-1H-indole
JCL
JCL
表記:4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
組成式:C8 H12 Cl N2 O6 P
SMILES:ClC1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O
InChi:InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
定義日:2005-12-09
最終更新日:2011-06-04
識別子（ID）:4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate
JDT
JDT
表記:2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
組成式:C11 H17 N2 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O
InChi:InChI=1S/C11H17N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
定義日:2011-04-01
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
JH0
JH0
表記:6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER
組成式:C58 H85 N5 O10 Si
SMILES:O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O)C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cccc5
InChi:InChI=1S/C58H85N5O10Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-39-53(66)62(70)40-29-27-37-49(60-54(67)50-43-71-55(61-50)47-35-25-26-38-51(47)64)57(69)72-44(2)42-52(65)59-48-36-28-30-41-63(56(48)68)73-74(58(3,4)5,45-31-20-18-21-32-45)46-33-22-19-23-34-46/h18-23,25-26,31-35,38,44,48-50,64,70H,6-17,24,27-30,36-37,39-43H2,1-5H3,(H,59,65)(H,60,67)/t44-,48+,49+,50-/m1/s1
定義日:2005-01-21
最終更新日:2011-06-04
識別子（ID）:(1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate
JJJ
JJJ
表記:S-(pyridin-3-ylcarbonyl)-L-cysteine
組成式:C9 H10 N2 O3 S
SMILES:O=C(O)C(N)CSC(=O)c1cccnc1
InChi:InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
定義日:2010-08-06
最終更新日:2011-06-04
識別子（ID）:S-(pyridin-3-ylcarbonyl)-L-cysteine

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