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UOC
UOC
表記:undecan-2-one
組成式:C11 H22 O
SMILES:O=C(CCCCCCCCC)C
InChi:InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
定義日:2008-11-12
最終更新日:2011-06-04
識別子（ID）:undecan-2-one
ZBC
ZBC
表記:(2S)-3-(4-AMINO-5-BROMO-2-OXOPYRIMIDIN-1(2H)-YL)-2-HYDROXYPROPYL DIHYDROGEN PHOSPHATE
組成式:C7 H11 Br N3 O6 P
SMILES:O=C1N=C(C(Br)=CN1CC(O)COP(=O)(O)O)N
InChi:InChI=1S/C7H11BrN3O6P/c8-5-2-11(7(13)10-6(5)9)1-4(12)3-17-18(14,15)16/h2,4,12H,1,3H2,(H2,9,10,13)(H2,14,15,16)/t4-/m0/s1
定義日:2009-07-07
最終更新日:2011-06-04
識別子（ID）:(2S)-3-(4-amino-5-bromo-2-oxopyrimidin-1(2H)-yl)-2-hydroxypropyl dihydrogen phosphate
D8W
D8W
表記:5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
組成式:C8 H8 N4 O4 S3
SMILES:O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N
InChi:InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
定義日:2008-05-27
最終更新日:2011-06-04
識別子（ID）:5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
D8Y
D8Y
表記:3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
組成式:C13 H13 Cl N2
SMILES:Nc1ncccc1CCc2cccc(Cl)c2
InChi:InChI=1S/C13H13ClN2/c14-12-5-1-3-10(9-12)6-7-11-4-2-8-16-13(11)15/h1-5,8-9H,6-7H2,(H2,15,16)
定義日:2009-11-20
最終更新日:2011-06-04
識別子（ID）:3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
ZBU
ZBU
表記:(S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL
組成式:C7 H10 Br N2 O7 P
SMILES:O=P(O)(O)OCC(O)CN1C=C(Br)C(=O)NC1=O
InChi:InChI=1S/C7H10BrN2O7P/c8-5-2-10(7(13)9-6(5)12)1-4(11)3-17-18(14,15)16/h2,4,11H,1,3H2,(H,9,12,13)(H2,14,15,16)/t4-/m0/s1
定義日:2010-04-16
最終更新日:2011-06-04
識別子（ID）:(2S)-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxypropyl dihydrogen phosphate
D94
D94
表記:3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
組成式:C30 H31 N7
SMILES:n2c1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C7CC(N6CCN(CC6)C)C7
InChi:InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
定義日:2008-05-27
最終更新日:2011-06-04
識別子（ID）:3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
ZCT
ZCT
表記:2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
組成式:C32 H26 O14
SMILES:O=C(O)CC6OC(C5=C(C(=O)c4c(O)cc(c2cc(O)c1C(=O)C3=C(C(=O)c1c2O)C(OC(C3)CC(=O)O)C)c(O)c4C5=O)C6)C
InChi:InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1
定義日:2007-11-30
最終更新日:2011-06-04
識別子（ID）:2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid
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
ZCY
ZCY
表記:(S)-1'-(2',3'-DIHYDROXYPROPYL)-CYTOSINE
組成式:C7 H12 N3 O6 P
SMILES:O=C1N=C(C=CN1CC(O)COP(=O)(O)O)N
InChi:InChI=1S/C7H12N3O6P/c8-6-1-2-10(7(12)9-6)3-5(11)4-16-17(13,14)15/h1-2,5,11H,3-4H2,(H2,8,9,12)(H2,13,14,15)/t5-/m0/s1
定義日:2008-03-28
最終更新日:2011-06-04
識別子（ID）:(2S)-3-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-hydroxypropyl dihydrogen phosphate
D9G
D9G
表記:N-DODECYL-N,N-DIMETHYLGLYCINATE
組成式:C16 H33 N O2
SMILES:[O-]C(=O)C[N+](CCCCCCCCCCCC)(C)C
InChi:InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3
定義日:2005-03-15
最終更新日:2011-06-04
識別子（ID）:[dodecyl(dimethyl)ammonio]acetate
D9H
D9H
表記:4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
組成式:C11 H13 Cl N6 O3 S
SMILES:Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C11H13ClN6O3S/c12-9-16-10(14-5-6-19)18-11(17-9)15-7-1-3-8(4-2-7)22(13,20)21/h1-4,19H,5-6H2,(H2,13,20,21)(H2,14,15,16,17,18)
定義日:2010-04-21
最終更新日:2011-06-04
識別子（ID）:4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
UP1
UP1
表記:URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
組成式:C15 H23 F N2 O16 P2
SMILES:O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9+,10+,11+,12-,13-,14-/m1/s1
定義日:2006-12-22
最終更新日:2011-06-04
識別子（ID）:[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
UP2
UP2
表記:UROPORPHYRINOGEN III
組成式:C40 H44 N4 O16
SMILES:O=C(O)Cc1c(c5nc1Cc2nc(c(c2CCC(=O)O)CC(=O)O)Cc3c(c(c(n3)Cc4c(c(c(n4)C5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
InChi:InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
定義日:2011-03-09
最終更新日:2011-06-04
識別子（ID）:3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
UP3
UP3
表記:3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
組成式:C40 H38 N4 O16
SMILES:O=C(O)CC1=C(c3nc1cc5nc(cc2nc(C(=C2CC(=O)O)CCC(=O)O)cc4c(c(c(c3)n4)CC(=O)O)CCC(=O)O)c(c5CCC(=O)O)CC(=O)O)CCC(=O)O
InChi:InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13?,26-13-,27-14-,28-15?,29-14-,30-15-,31-16-,32-16-
定義日:2008-05-28
最終更新日:2011-06-04
識別子（ID）:3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
UP5
UP5
表記:P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE
組成式:C19 H28 N7 O24 P5
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=O)NC5=O)[CH](O)[CH]3O
InChi:InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
定義日:1999-07-08
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]methyl [[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
Y00
Y00
表記:DOBUTAMINE
組成式:C18 H23 N O3
SMILES:C[CH](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
InChi:InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1
定義日:2010-11-30
最終更新日:2011-06-04
識別子（ID）:4-[2-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol
Y01
Y01
表記:CHOLESTEROL HEMISUCCINATE
組成式:C31 H50 O4
SMILES:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
InChi:InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
定義日:2010-11-30
最終更新日:2011-06-04
識別子（ID）:4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
YDP
YDP
表記:(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine
組成式:C28 H37 N5 O6 S2
SMILES:O=S(=O)(N(C2C(N(CC=C(/C)C)S(=O)(=O)c1ccc(C(=O)N)cc1)CNC2)CC=C(/C)C)c3ccc(C(=O)N)cc3
InChi:InChI=1S/C28H37N5O6S2/c1-19(2)13-15-32(40(36,37)23-9-5-21(6-10-23)27(29)34)25-17-31-18-26(25)33(16-14-20(3)4)41(38,39)24-11-7-22(8-12-24)28(30)35/h5-14,25-26,31H,15-18H2,1-4H3,(H2,29,34)(H2,30,35)/t25-,26-/m0/s1
定義日:2008-01-22
最終更新日:2011-06-04
識別子（ID）:4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(3-methylbut-2-en-1-yl)sulfamoyl]}dibenzamide
Y02
Y02
表記:(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
組成式:C23 H37 N O6
SMILES:O=C(NCCOc1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C23H37NO6/c1-14-12-15(2)20(16(3)13-14)30-11-10-24-22(28)21(29-7)19(27)18(26)17(25)8-9-23(4,5)6/h8-9,12-13,17-19,21,25-27H,10-11H2,1-7H3,(H,24,28)/b9-8+/t17-,18+,19-,21-/m1/s1
定義日:2010-11-15
最終更新日:2011-06-04
識別子（ID）:(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
UPA
UPA
表記:URIDYLYL-2'-5'-PHOSPHO-ADENOSINE
組成式:C19 H24 N7 O12 P
SMILES:O=C1C=CN(C(=O)N1)C5OC(CO)C(O)C5OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (S)-phosphate (non-preferred name)
YR1
YR1
表記:2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
組成式:C24 H16 N2 O8
SMILES:[O-][N+](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)c(C(=O)O)c2)C(=O)c4ccccc4
InChi:InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/t20-/m0/s1
定義日:2010-03-31
最終更新日:2011-06-04
識別子（ID）:5-[(2S)-3-benzoyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-hydroxybenzoic acid
D9Z
D9Z
表記:5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
組成式:C8 H6 Cl N3 O2 S2
SMILES:O=S(=O)(c1nnc(s1)c2c(Cl)cccc2)N
InChi:InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
定義日:2008-06-03
最終更新日:2011-06-04
識別子（ID）:5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
YE1
YE1
表記:[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE
組成式:C29 H43 N8 O19 P3
SMILES:O=C(NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)Cc4cc(O)cc(O)c4
InChi:InChI=1S/C29H43N8O19P3/c1-29(2,24(43)27(44)33-4-3-19(40)31-5-6-32-20(41)9-15-7-16(38)10-17(39)8-15)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(42)28(54-18)37-14-36-21-25(30)34-13-35-26(21)37/h7-8,10,13-14,18,22-24,28,38-39,42-43H,3-6,9,11-12H2,1-2H3,(H,31,40)(H,32,41)(H,33,44)(H,48,49)(H,50,51)(H2,30,34,35)(H2,45,46,47)/t18-,22-,23-,24+,28-/m1/s1
定義日:2006-11-07
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
DA1
DA1
表記:PYRIDINE-2,5-DIAMINE
組成式:C5 H7 N3
SMILES:n1cc(N)ccc1N
InChi:InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)
定義日:2005-08-29
最終更新日:2011-06-04
識別子（ID）:pyridine-2,5-diamine
ZDU
ZDU
表記:5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
組成式:C12 H20 N3 O8 P
SMILES:O=C1NC(=O)N(C=C1CCCN)C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C12H20N3O8P/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,16H,1-4,6,13H2,(H,14,17,18)(H2,19,20,21)/t8-,9+,10+/m0/s1
定義日:2005-04-08
最終更新日:2011-06-04
識別子（ID）:5-(3-aminopropyl)-2'-deoxyuridine 5'-(dihydrogen phosphate)

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