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HLD
HLD
表記:4-oxo-4H-pyran-2,6-dicarboxylic acid
組成式:C7 H4 O6
SMILES:O=C1C=C(OC(C(=O)O)=C1)C(=O)O
InChi:InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
定義日:2012-03-05
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:4-oxo-4H-pyran-2,6-dicarboxylic acid
389
389
表記:L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide
組成式:C27 H36 N4 O3
SMILES:CC(C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1C(=O)NCC(c2ccccc2)c3ccccc3
InChi:InChI=1S/C27H36N4O3/c1-18(2)24(30-25(32)19(3)28)27(34)31-16-10-15-23(31)26(33)29-17-22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,18-19,22-24H,10,15-17,28H2,1-3H3,(H,29,33)(H,30,32)/t19-,23-,24-/m0/s1
定義日:2008-11-12
最終更新日:2012-01-05
2AE
2AE
表記:2-AMINO-BENZAMIDE
組成式:C7 H8 N2 O
SMILES:O=C(c1ccccc1N)N
InChi:InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
定義日:2011-03-25
最終更新日:2011-06-10
識別子（ID）:2-aminobenzamide
BTM
BTM
表記:N-benzyl-N,N-diethylethanaminium
組成式:C13 H22 N
SMILES:c1ccccc1C[N+](CC)(CC)CC
InChi:InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
定義日:2008-03-06
最終更新日:2011-06-04
識別子（ID）:N-benzyl-N,N-diethylethanaminium
AN7
AN7
表記:(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
組成式:C11 H12 N O8 P
SMILES:O=C(O)C(=O)C=Cc1c(cnc(c1O)C)COP(=O)(O)O
InChi:InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+
定義日:2010-02-27
最終更新日:2011-06-04
識別子（ID）:(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
SX8
SX8
表記:6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
組成式:C18 H13 N7 S
SMILES:n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
InChi:InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
定義日:2008-07-09
最終更新日:2011-06-04
識別子（ID）:6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
NBZ
NBZ
表記:NITROBENZENE
組成式:C6 H5 N O2
SMILES:[O-][N+](=O)c1ccccc1
InChi:InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:nitrobenzene
MS9
MS9
表記:methyl 2-amino-4-chlorobenzoate
組成式:C8 H8 Cl N O2
SMILES:Clc1cc(c(C(=O)OC)cc1)N
InChi:InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
定義日:2010-05-05
最終更新日:2011-06-04
識別子（ID）:methyl 2-amino-4-chlorobenzoate
RDI
RDI
表記:RADICICOL
組成式:C18 H23 Cl O6
SMILES:O=C2CC(=O)C(Cl)C3CC(=O)CCCCC1OC1CC(OC(=O)C23)C
InChi:InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16?,17+/m1/s1
定義日:2003-09-10
最終更新日:2011-06-04
識別子（ID）:(1aR,7aR,8S,11aS,14R,15aR)-8-chloro-14-methyloctahydro-2H-oxireno[e][2]benzoxacyclotetradecine-6,9,11,12(3H,7H,8H,10H)-tetrone
M2M
M2M
表記:1-METHOXY-2-(2-METHOXYETHOXY)ETHANE
組成式:C6 H14 O3
SMILES:O(C)CCOCCOC
InChi:InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
定義日:2003-09-10
最終更新日:2011-06-04
識別子（ID）:1-methoxy-2-(2-methoxyethoxy)ethane
NPY
NPY
表記:NAPHTHALENE
組成式:C10 H8
SMILES:c12ccccc1cccc2
InChi:InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:naphthalene
BA3
BA3
表記:BIS(ADENOSINE)-5'-TRIPHOSPHATE
組成式:C20 H27 N10 O16 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
定義日:2003-12-04
最終更新日:2011-06-04
識別子（ID）:[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
CIC
CIC
表記:CITRYL-THIOETHER-COENZYME *A
組成式:C27 H44 N7 O21 P3 S
SMILES:O=C(O)C(O)(CC(=O)O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C27H44N7O21P3S/c1-26(2,20(39)23(40)30-5-3-15(35)29-6-8-59-7-4-27(43,25(41)42)9-16(36)37)11-52-58(49,50)55-57(47,48)51-10-14-19(54-56(44,45)46)18(38)24(53-14)34-13-33-17-21(28)31-12-32-22(17)34/h12-14,18-20,24,38-39,43H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)(H,47,48)(H,49,50)(H2,28,31,32)(H2,44,45,46)/t14-,18-,19-,20+,24-,27-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2S)-2-{(12R,16S,18R)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-12,16,18-trihydroxy-13,13-dimethyl-16,18-dioxido-7,11-dioxo-15,17,19-trioxa-3-thia-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)
DMF
DMF
表記:DIMETHYLFORMAMIDE
組成式:C3 H7 N O
SMILES:O=CN(C)C
InChi:InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N,N-dimethylformamide
GO1
GO1
表記:3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
組成式:C11 H7 Cl2 N O4
SMILES:O=C(O)Cc2c1cc(Cl)cc(Cl)c1nc2C(=O)O
InChi:InChI=1S/C11H7Cl2NO4/c12-4-1-5-6(3-8(15)16)10(11(17)18)14-9(5)7(13)2-4/h1-2,14H,3H2,(H,15,16)(H,17,18)
定義日:2010-05-26
最終更新日:2011-06-04
識別子（ID）:3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
316
316
表記:N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
組成式:C35 H42 F2 N4 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CCN4
InChi:InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
定義日:2008-04-08
最終更新日:2011-06-04
識別子（ID）:N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
3AP
3AP
表記:3-AMINOPYRIDINE
組成式:C5 H7 N2
SMILES:Nc1ccc[nH+]c1
InChi:InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2/p+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3-aminopyridinium
3CL
3CL
表記:3-CHLOROPROPANOL
組成式:C3 H7 Cl O
SMILES:ClCCCO
InChi:InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
定義日:2004-11-03
最終更新日:2011-06-04
識別子（ID）:3-chloropropan-1-ol
HNA
HNA
表記:1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE
組成式:C14 H7 N O6
SMILES:[O-][N+](=O)c3ccc(O)c2C(=O)c1c(cccc1O)C(=O)c23
InChi:InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
定義日:2002-07-12
最終更新日:2011-06-04
識別子（ID）:4,5-dihydroxy-1-nitroanthracene-9,10-dione
HP6
HP6
表記:HEPTANE
組成式:C7 H16
SMILES:CCCCCCC
InChi:InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
定義日:2005-08-16
最終更新日:2011-06-04
識別子（ID）:heptane
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
3FT
3FT
表記:2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
組成式:C20 H15 F4 N O4
SMILES:O=C(C1=C(C(=O)O)CCC1)Nc3ccc(c2cccc(OC(F)(F)F)c2)cc3F
InChi:InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28)
定義日:2005-07-27
最終更新日:2011-06-04
識別子（ID）:2-{[3-fluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OC8
OC8
表記:CALCIUM ION, 8 WATERS COORDINATED
組成式:Ca H16 O8
SMILES:O|[Ca++](|O)(|O)(|O)(|O)(|O)(|O)|O
InChi:InChI=1/Ca.8H2O/h
定義日:2004-03-10
最終更新日:2008-10-14
OCL
OCL
表記:COBALT ION, 1 WATER COORDINATED
組成式:Co H2 O
SMILES:O|[Co++]
InChi:InChI=1/Co.H2O/h
定義日:1999-07-08
最終更新日:2008-10-14
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