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0A8
0A8
表記:S-[(2-chloroethyl)carbamoyl]-L-cysteine
組成式:C6 H11 Cl N2 O3 S
SMILES:O=C(O)C(N)CSC(=O)NCCCl
InChi:InChI=1S/C6H11ClN2O3S/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)/t4-/m0/s1
定義日:2007-11-09
最終更新日:2011-06-04
識別子（ID）:S-[(2-chloroethyl)carbamoyl]-L-cysteine
PBT
PBT
表記:[3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMIDINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE
組成式:C10 H17 N2 O8 P
SMILES:O=C1N(CC(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-,8-/m1/s1
定義日:2001-10-04
最終更新日:2011-06-04
識別子（ID）:5'-thymidylic acid
VGA
VGA
表記:1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
組成式:C22 H19 N3 O S
SMILES:N2=C(c4ccccc4N=C(N1CC(O)C1)C2c3sccc3)c5ccccc5
InChi:InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
定義日:2008-11-25
最終更新日:2011-06-04
識別子（ID）:1-[(3S)-5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
ZTW
ZTW
表記:RALOXIFENE CORE
組成式:C14 H10 O2 S
SMILES:Oc3ccc(c2sc1cc(O)ccc1c2)cc3
InChi:InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
定義日:2002-03-22
最終更新日:2011-06-04
識別子（ID）:2-(4-hydroxyphenyl)-1-benzothiophene-6-ol
TED
TED
表記:5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate)
組成式:C24 H35 N6 O16 P
SMILES:O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNC(=O)C=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C24H35N6O16P/c31-15-7-19(46-16(15)13-45-47(42,43)44)30-8-14(23(40)27-24(30)41)1-2-17(32)25-3-4-26-18(33)9-28(10-20(34)35)5-6-29(11-21(36)37)12-22(38)39/h1-2,8,15-16,19,31H,3-7,9-13H2,(H,25,32)(H,26,33)(H,34,35)(H,36,37)(H,38,39)(H,27,40,41)(H2,42,43,44)/b2-1+/t15-,16+,19+/m0/s1
定義日:2010-07-22
最終更新日:2011-06-04
識別子（ID）:5-[(13E)-1-carboxy-2,5-bis(carboxymethyl)-7,12-dioxo-2,5,8,11-tetraazatetradec-13-en-14-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate)
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
O2G
O2G
表記:2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOSINE
組成式:C12 H18 N5 O7 P
SMILES:O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C12H18N5O7P/c1-16(2)12-14-10-9(11(19)15-12)13-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,3-4H2,1-2H3,(H,14,15,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
定義日:2009-01-22
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-N,N-dimethylguanosine 5'-(dihydrogen phosphate)
WBT
WBT
表記:3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
組成式:C26 H25 F N4 O2
SMILES:O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
InChi:InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
定義日:2004-11-05
最終更新日:2011-06-04
識別子（ID）:3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
VGC
VGC
表記:6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID
組成式:C20 H21 N O2 S
SMILES:O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC4
InChi:InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
定義日:2009-03-17
最終更新日:2011-06-04
識別子（ID）:6-cyclohexyl-4-methyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
WBU
WBU
表記:5-AMINO-1H-PYRIMIDINE-2,4-DIONE
組成式:C4 H5 N3 O2
SMILES:O=C1C(N)=CNC(=O)N1
InChi:InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
定義日:2004-11-05
最終更新日:2011-06-04
識別子（ID）:5-aminopyrimidine-2,4(1H,3H)-dione
VGD
VGD
表記:6-chloro-1H-benzimidazol-2-amine
組成式:C7 H6 Cl N3
SMILES:Clc2cc1c(nc(n1)N)cc2
InChi:InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
定義日:2009-03-23
最終更新日:2011-06-04
識別子（ID）:6-chloro-1H-benzimidazol-2-amine
TT
TT
表記:[(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYDROGEN PHOSPHATE
組成式:C21 H29 N4 O13 P
SMILES:O=C2NC(=O)C6(C)C1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(OCOCC4OC3CC4O)C5)C
InChi:InChI=1S/C21H29N4O13P/c1-20-14-15-21(20,2)17(28)23-19(30)25(15)13-4-9(11(38-13)6-36-39(31,32)33)35-7-34-5-10-8(26)3-12(37-10)24(14)18(29)22-16(20)27/h8-15,26H,3-7H2,1-2H3,(H,22,27,29)(H,23,28,30)(H2,31,32,33)/t8-,9-,10+,11+,12+,13+,14+,15-,20-,21+/m0/s1
定義日:2006-11-23
最終更新日:2011-06-04
識別子（ID）:[(1R,3R,4S,9R,10S,12R,15aS,15bR,18bR,18cS)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate
0AD
0AD
表記:2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
組成式:C13 H20 N5 O7 P
SMILES:O=C1c2ncn(c2N=C(NCCC)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C13H20N5O7P/c1-2-3-14-13-16-11-10(12(20)17-13)15-6-18(11)9-4-7(19)8(25-9)5-24-26(21,22)23/h6-9,19H,2-5H2,1H3,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1
定義日:2007-11-10
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
UMS
UMS
表記:2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
組成式:C10 H15 N2 O8 P Se
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2[Se]C)COP(=O)(O)O
InChi:InChI=1S/C10H15N2O8PSe/c1-22-8-7(14)5(4-19-21(16,17)18)20-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
定義日:2002-08-15
最終更新日:2011-06-04
識別子（ID）:2'-Se-methyl-2'-selenouridine 5'-(dihydrogen phosphate)
VGF
VGF
表記:1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE
組成式:C20 H15 Cl2 N3
SMILES:Clc1ccc(cc1Cl)Cn2c3c(nc2N)cccc3c4ccccc4
InChi:InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)
定義日:2009-03-20
最終更新日:2011-06-04
識別子（ID）:1-(3,4-dichlorobenzyl)-7-phenyl-1H-benzimidazol-2-amine
SZH
SZH
表記:(2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate
組成式:C13 H25 F3 N2 O9 P2
SMILES:C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)COC(=O)[CH](NN)C(F)(F)F
InChi:InChI=1S/C13H25F3N2O9P2/c1-9(6-7-26-29(23,24)27-28(20,21)22)4-3-5-10(2)8-25-12(19)11(18-17)13(14,15)16/h6,10-11,18H,3-5,7-8,17H2,1-2H3,(H,23,24)(H2,20,21,22)/b9-6+/t10-,11?/m0/s1
定義日:2009-11-30
最終更新日:2011-06-04
識別子（ID）:[(E,2S)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethyl-oct-6-enyl] 3,3,3-trifluoro-2-hydrazinyl-propanoate
VGG
VGG
表記:1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C17 H21 N5
SMILES:n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
InChi:InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
定義日:2009-03-31
最終更新日:2011-06-04
識別子（ID）:1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
TT1
TT1
表記:4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
組成式:C20 H16 Cl N3 S2
SMILES:Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4
InChi:InChI=1S/C20H16ClN3S2/c21-17-10-5-4-9-16(17)14-26-20-23-22-19(18-11-6-12-25-18)24(20)13-15-7-2-1-3-8-15/h1-12H,13-14H2
定義日:2007-12-18
最終更新日:2011-06-04
識別子（ID）:4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
PBZ
PBZ
表記:P-AMINO BENZAMIDINE
組成式:C7 H10 N3
SMILES:N/C(c1ccc(N)cc1)=[NH2+]
InChi:InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/p+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:amino(4-aminophenyl)methaniminium
TT2
TT2
表記:(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C35 H52 O3
SMILES:OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(CC(C3)C4)C5)C)C6
InChi:InChI=1S/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-/m0/s1
定義日:2008-05-13
最終更新日:2011-06-04
識別子（ID）:(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
UMX
UMX
表記:[(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
組成式:C12 H17 N2 O8 P
SMILES:O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(C2)C)C3O
InChi:InChI=1S/C12H17N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12+/m0/s1
定義日:2010-10-11
最終更新日:2011-06-04
識別子（ID）:[(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
VGJ
VGJ
表記:(3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
組成式:C20 H40 O2
SMILES:O=C(O)CC(CCCC(C)CCCC(C)CCCC(C)C)C
InChi:InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19+/m0/s1
定義日:2009-06-30
最終更新日:2011-06-04
識別子（ID）:(3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
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
PQQ
PQQ
表記:PYRROLOQUINOLINE QUINONE
組成式:C14 H6 N2 O8
SMILES:O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
InChi:InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
TEM
TEM
表記:N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
組成式:C7 H11 N O3
SMILES:O=CC=CNCC(O)CC=O
InChi:InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3R)-3-hydroxy-4-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanal

223532

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