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073
073
表記:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
組成式:C32 H28 F2 N3 O5 P
SMILES:FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)CC=Cc5ccccc5)P(=O)(O)O
InChi:InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
定義日:2006-01-05
最終更新日:2011-06-04
識別子（ID）:[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
077
077
表記:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
組成式:C17 H18 O3
SMILES:O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
InChi:InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
定義日:2009-07-22
最終更新日:2011-06-04
識別子（ID）:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
088
088
表記:3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
組成式:C29 H24 Cl2 N2 O4
SMILES:O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45
InChi:InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
定義日:2009-05-06
最終更新日:2011-06-04
識別子（ID）:3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
094
094
表記:1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
組成式:C24 H18 Cl2 F2 N4 O S
SMILES:Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
InChi:InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
定義日:2003-03-27
最終更新日:2011-06-04
識別子（ID）:1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
096
096
表記:(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
組成式:C23 H30 N4 O3 S
SMILES:O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
InChi:InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
定義日:2009-08-31
最終更新日:2011-06-04
識別子（ID）:(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one
098
098
表記:(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
組成式:C24 H29 N3 O5
SMILES:O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
InChi:InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
定義日:2009-06-24
最終更新日:2011-06-04
識別子（ID）:(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
099
099
表記:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
組成式:C20 H22 N2 O5
SMILES:O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
InChi:InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
定義日:2009-06-24
最終更新日:2011-06-04
識別子（ID）:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
0A7
0A7
表記:2-(carboxymethyl)benzoic acid
組成式:C9 H8 O4
SMILES:O=C(O)Cc1ccccc1C(=O)O
InChi:InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
定義日:2007-11-09
最終更新日:2011-06-04
識別子（ID）:2-(carboxymethyl)benzoic acid
0AB
0AB
表記:(3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one
組成式:C6 H9 N O2
SMILES:O=C1OC=CC(C)C1N
InChi:InChI=1S/C6H9NO2/c1-4-2-3-9-6(8)5(4)7/h2-5H,7H2,1H3/t4-,5-/m0/s1
定義日:2007-11-10
最終更新日:2011-06-04
識別子（ID）:(3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one
0AI
0AI
表記:methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid
組成式:C9 H15 N O7
SMILES:O=C(O)C1OC(OC)C(NC(=O)C)C(O)C1O
InChi:InChI=1S/C9H15NO7/c1-3(11)10-4-5(12)6(13)7(8(14)15)17-9(4)16-2/h4-7,9,12-13H,1-2H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+,9+/m1/s1
定義日:2007-11-11
最終更新日:2011-06-04
識別子（ID）:methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid
0AO
0AO
表記:(2S)-2-amino-3-naphthalen-1-ylpropanal
組成式:C13 H13 N O
SMILES:O=CC(N)Cc2cccc1ccccc12
InChi:InChI=1S/C13H13NO/c14-12(9-15)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9,12H,8,14H2/t12-/m0/s1
定義日:2007-11-11
最終更新日:2011-06-04
識別子（ID）:(2S)-2-amino-3-naphthalen-1-ylpropanal
0AP
0AP
表記:2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
組成式:C9 H15 N3 O10 P2
SMILES:O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
InChi:InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(13)11-7)8-3-5(22-24(17,18)19)6(21-8)4-20-23(14,15)16/h1-2,5-6,8H,3-4H2,(H2,10,11,13)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1
定義日:2007-11-11
最終更新日:2011-06-04
識別子（ID）:2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
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
0CL
0CL
表記:1,3-dichloropropane
組成式:C3 H6 Cl2
SMILES:ClCCCCl
InChi:InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
定義日:2009-02-17
最終更新日:2011-06-04
識別子（ID）:1,3-dichloropropane
0CO
0CO
表記:(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
組成式:C28 H44 O4
SMILES:OC(CC1CC(OC1)(C)C4CCC3C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C
InChi:InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1
定義日:2008-05-13
最終更新日:2011-06-04
識別子（ID）:(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
0CP
0CP
表記:5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
組成式:C18 H24 N2 O3
SMILES:COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C3)C4CNC(=O)NC4
InChi:InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
定義日:2009-11-11
最終更新日:2011-06-04
識別子（ID）:5-[3-[[(1R,4S,5S)-5-bicyclo[2.2.1]heptanyl]oxy]-4-methoxy-phenyl]-1,3-diazinan-2-one
0DC
0DC
表記:2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
組成式:C9 H14 N3 O7 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
定義日:2009-07-16
最終更新日:2011-06-04
識別子（ID）:4-amino-1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one
0DG
0DG
表記:2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1
定義日:2000-07-16
最終更新日:2011-06-04
識別子（ID）:2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one
0DT
0DT
表記:2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE
組成式:C10 H15 N2 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1
定義日:2009-07-27
最終更新日:2011-06-04
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
4MD
4MD
表記:N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
組成式:C14 H15 Cl N2 O4 S2
SMILES:Clc1ccc(cc1)CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
定義日:2008-06-03
最終更新日:2011-06-04
識別子（ID）:N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
4MF
4MF
表記:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
組成式:C14 H18 N O6 P
SMILES:O=P(O)(O)OCC3OC(n2ccc1c(cccc12)C)CC3O
InChi:InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
定義日:2007-03-16
最終更新日:2011-06-04
識別子（ID）:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-indole
4MR
4MR
表記:5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
組成式:C24 H22 N6 O4
SMILES:O=C3NC(=O)NC(=O)C3(c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5
InChi:InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
定義日:2007-02-16
最終更新日:2011-06-04
識別子（ID）:5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
4NA
4NA
表記:1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
組成式:C16 H11 Cl O2
SMILES:Clc2c(O)ccc1cc(ccc12)c3ccc(O)cc3
InChi:InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
定義日:2005-03-02
最終更新日:2011-06-04
識別子（ID）:1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol
4NC
4NC
表記:4-NITROCATECHOL
組成式:C6 H5 N O4
SMILES:[O-][N+](=O)c1cc(O)c(O)cc1
InChi:InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-nitrobenzene-1,2-diol
4NI
4NI
表記:4-nitrobutanoic acid
組成式:C4 H7 N O4
SMILES:[O-][N+](=O)CCCC(=O)O
InChi:InChI=1S/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)
定義日:2007-09-10
最終更新日:2011-06-04
識別子（ID）:4-nitrobutanoic acid

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