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4G8
4G8
表記:4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
組成式:C20 H17 N3 O5
SMILES:O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc3ccccc3
InChi:InChI=1S/C20H17N3O5/c24-15(25)12-23(11-13-7-3-1-4-8-13)19(26)16-17(20(27)28)22-18(21-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,24,25)(H,27,28)
定義日:2010-08-25
最終更新日:2011-06-04
識別子（ID）:4-[benzyl(carboxymethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
GF1
GF1
表記:(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
組成式:C12 H15 N O4
SMILES:O=C(O)C(N2C(=O)C3C1CCC(C1)C3C2=O)C
InChi:InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
定義日:2009-02-11
最終更新日:2011-06-04
識別子（ID）:(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid
GF2
GF2
表記:2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)
組成式:C10 H13 F N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O
InChi:InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1
定義日:2010-04-20
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)
GF4
GF4
表記:4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one
組成式:C7 H10 N6 O
SMILES:O=C2C(=C(NN2c1nnnn1)C)CC
InChi:InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
定義日:2009-02-05
最終更新日:2011-06-04
識別子（ID）:4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one
4GE
4GE
表記:5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
組成式:C19 H16 Cl N3 O3
SMILES:Clc1cccc(c1)c2nc(c(n2)C(=O)N(Cc3ccccc3)C)C(=O)O
InChi:InChI=1S/C19H16ClN3O3/c1-23(11-12-6-3-2-4-7-12)18(24)15-16(19(25)26)22-17(21-15)13-8-5-9-14(20)10-13/h2-10H,11H2,1H3,(H,21,22)(H,25,26)
定義日:2010-08-25
最終更新日:2011-06-04
識別子（ID）:5-[benzyl(methyl)carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
GF7
GF7
表記:(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
組成式:C13 H13 N O4
SMILES:O=C(c1ccc(cc1)N2C(=O)CC(C(=O)O)C2)C
InChi:InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1
定義日:2009-03-27
最終更新日:2011-06-04
識別子（ID）:(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
4GH
4GH
表記:N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
組成式:C50 H99 N O7
SMILES:O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1
定義日:2010-12-06
最終更新日:2011-06-04
識別子（ID）:N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
GFA
GFA
表記:2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide
組成式:C21 H16 Cl N O3
SMILES:Clc2cc(c(OCC(=O)Nc1ccccc1)cc2)C(=O)c3ccccc3
InChi:InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
定義日:2008-07-01
最終更新日:2011-06-04
識別子（ID）:2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide
GFC
GFC
表記:5'-O-[(S)-{[(S)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
組成式:C11 H16 Cl F N5 O12 P3
SMILES:O=P(O)(O)C(Cl)(F)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C11H16ClFN5O12P3/c12-11(13,31(21,22)23)32(24,25)30-33(26,27)28-2-5-4(19)1-6(29-5)18-3-15-7-8(18)16-10(14)17-9(7)20/h3-6,19H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t4-,5+,6+,11+/m0/s1
定義日:2009-09-14
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-{[(S)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
GFF
GFF
表記:2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PHOSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE
組成式:C11 H16 F2 N5 O12 P3
SMILES:FC(F)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C11H16F2N5O12P3/c12-11(13,31(21,22)23)32(24,25)30-33(26,27)28-2-5-4(19)1-6(29-5)18-3-15-7-8(18)16-10(14)17-9(7)20/h3-6,19H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t4-,5+,6+/m0/s1
定義日:2006-10-25
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-O-[(R)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
GFH
GFH
表記:2'-DEOXY-5'-O-[(R)-{[(R)-[(R)-FLUORO(PHOSPHONO)METHYL](HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]GUANOSINE
組成式:C11 H17 F N5 O12 P3
SMILES:FC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C11H17FN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10+/m0/s1
定義日:2007-06-01
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
GFM
GFM
表記:2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
組成式:C12 H19 F N5 O12 P3
SMILES:O=P(O)(O)C(F)(C)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C12H19FN5O12P3/c1-12(13,31(21,22)23)32(24,25)30-33(26,27)28-3-6-5(19)2-7(29-6)18-4-15-8-9(18)16-11(14)17-10(8)20/h4-7,19H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t5-,6+,7+,12+/m0/s1
定義日:2009-09-14
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
VX1
VX1
表記:4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
組成式:C17 H11 Cl N4 O
SMILES:Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4
InChi:InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
定義日:2007-11-28
最終更新日:2011-06-04
識別子（ID）:4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
VX2
VX2
表記:N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
組成式:C18 H18 F3 N5
SMILES:FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3CCCCC3)c4
InChi:InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
定義日:2007-11-28
最終更新日:2011-06-04
識別子（ID）:N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
VX3
VX3
表記:2,3-diphenyl-1H-indole-7-carboxylic acid
組成式:C21 H15 N O2
SMILES:O=C(O)c1cccc2c1nc(c2c3ccccc3)c4ccccc4
InChi:InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)
定義日:2007-11-29
最終更新日:2011-06-04
識別子（ID）:2,3-diphenyl-1H-indole-7-carboxylic acid
GG1
GG1
表記:4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID
組成式:C26 H20 N2 O4
SMILES:O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C
InChi:InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
定義日:2007-03-01
最終更新日:2011-06-04
識別子（ID）:4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid
4HA
4HA
表記:4-HYDROXYBUTAN-1-AMINIUM
組成式:C4 H12 N O
SMILES:OCCCC[NH3+]
InChi:InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1
定義日:2004-02-02
最終更新日:2011-06-04
識別子（ID）:4-hydroxybutan-1-aminium
VX6
VX6
表記:CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
組成式:C23 H28 N8 O S
SMILES:O=C(Nc4ccc(Sc2nc(N1CCN(C)CC1)cc(n2)Nc3cc(nn3)C)cc4)C5CC5
InChi:InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
定義日:2005-12-08
最終更新日:2011-06-04
識別子（ID）:N-[4-({4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide
GG2
GG2
表記:1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE
組成式:C25 H25 N5 O4
SMILES:O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5
InChi:InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
定義日:2007-03-09
最終更新日:2011-06-04
識別子（ID）:1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
GG3
GG3
表記:{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)
組成式:C14 H25 N O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)CCN(C)CCCCc1ccccc1
InChi:InChI=1S/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
定義日:2007-04-13
最終更新日:2011-06-04
識別子（ID）:{1-hydroxy-3-[methyl(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)
GG4
GG4
表記:(2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4-NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-DIMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1-HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE
組成式:C37 H57 N7 O8
SMILES:O=C(NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(O)C(=O)NC1CC1)CCC)CC3CCCCC23)C(C)(C)C)C4CCCCC4)C5N=CC([N+](=O)[O-])=C5
InChi:InChI=1S/C37H57N7O8/c1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52/h19-23,25-31,45H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t22-,25-,26+,27-,28-,29-,30+,31+/m0/s1
定義日:2007-04-30
最終更新日:2011-06-04
識別子（ID）:(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-2-cyclohexyl-2-({[(2R)-4-nitro-2H-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl}octahydro-1H-indole-2-carboxamide (non-preferred name)
4HD
4HD
表記:(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
組成式:C22 H32 O3
SMILES:O=C(O)CCC(O)C=CC=C/CC=C/CC=C/CC=C/CC=C/CC
InChi:InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
定義日:2008-06-02
最終更新日:2011-06-04
識別子（ID）:(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
GG5
GG5
表記:4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE
組成式:C14 H10 F N3
SMILES:Fc3ccc(c2nncc2c1ccncc1)cc3
InChi:InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
定義日:2007-03-21
最終更新日:2011-06-04
識別子（ID）:4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
4HG
4HG
表記:N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
組成式:C12 H9 I N2 O4
SMILES:O=C(O)CNC(=O)c2ncc1c(I)cccc1c2O
InChi:InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
定義日:2006-02-22
最終更新日:2011-06-04
識別子（ID）:N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine
4HI
4HI
表記:(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
組成式:C27 H32 F N3 O5
SMILES:O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3ccccc3)C(C)C
InChi:InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1
定義日:2008-02-27
最終更新日:2011-06-04
識別子（ID）:(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid

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