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10D
10D
表記:(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
組成式:C5 H11 F O7 P2
SMILES:O=P(O)(O)OP(=O)(OCC=C(/C)CF)O
InChi:InChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
定義日:2012-09-19
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
17W
17W
表記:2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
組成式:C15 H14 N2 O S
SMILES:n2c1ccccc1nc2SCCOc3ccccc3
InChi:InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
定義日:2012-10-29
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
5GW
5GW
表記:5-phenyluridine 5'-(trihydrogen diphosphate)
組成式:C15 H18 N2 O12 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(c1ccccc1)=C2)C(O)C3O
InChi:InChI=1S/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1
定義日:2012-01-04
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:5-phenyluridine 5'-(trihydrogen diphosphate)
6P3
6P3
表記:6-phenylpyridine-3-carboxylic acid
組成式:C12 H9 N O2
SMILES:O=C(O)c2cnc(c1ccccc1)cc2
InChi:InChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
定義日:2012-12-18
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:6-phenylpyridine-3-carboxylic acid
RRG
RRG
表記:(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
組成式:C24 H24 O3
SMILES:O=C(O)C(Oc1ccc(cc1)c2ccccc2C(C)C)Cc3ccccc3
InChi:InChI=1S/C24H24O3/c1-17(2)21-10-6-7-11-22(21)19-12-14-20(15-13-19)27-23(24(25)26)16-18-8-4-3-5-9-18/h3-15,17,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1
定義日:2012-03-23
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
RRH
RRH
表記:(2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
組成式:C24 H24 O3
SMILES:O=C(O)C(Oc1ccc(cc1)c2ccccc2C(C)C)Cc3ccccc3
InChi:InChI=1S/C24H24O3/c1-17(2)21-10-6-7-11-22(21)19-12-14-20(15-13-19)27-23(24(25)26)16-18-8-4-3-5-9-18/h3-15,17,23H,16H2,1-2H3,(H,25,26)/t23-/m1/s1
定義日:2012-03-23
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:(2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
3GW
3GW
表記:5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate
組成式:C22 H29 N3 O18 P2 S
SMILES:O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2NC(=O)C)O)C(O)C3O)cc4
InChi:InChI=1S/C22H29N3O18P2S/c1-8(28)23-14-17(31)15(29)11(6-27)41-21(14)42-45(37,38)43-44(35,36)39-7-12-16(30)18(32)20(40-12)25-4-10(19(33)24-22(25)34)13-3-2-9(5-26)46-13/h2-5,11-12,14-18,20-21,27,29-32H,6-7H2,1H3,(H,23,28)(H,35,36)(H,37,38)(H,24,33,34)/t11-,12-,14-,15+,16-,17-,18-,20-,21-/m1/s1
定義日:2012-01-13
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name)
6RG
6RG
表記:2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
組成式:C22 H20 N4
SMILES:n2c1c(ccc(c1)N)c(nc2c3ccccc3)NCCc4ccccc4
InChi:InChI=1S/C22H20N4/c23-18-11-12-19-20(15-18)25-21(17-9-5-2-6-10-17)26-22(19)24-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14,23H2,(H,24,25,26)
定義日:2012-02-08
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
2GW
2GW
表記:5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
組成式:C21 H28 N2 O17 P2
SMILES:O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O
InChi:InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
定義日:2012-01-04
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenyl-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
4GW
4GW
表記:5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
組成式:C14 H16 N2 O13 P2 S
SMILES:O=Cc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc3
InChi:InChI=1S/C14H16N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-4,8,10-11,13,18-19H,5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1
定義日:2012-01-13
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
HLN
HLN
表記:hexyl(naphthalen-2-yloxy)phosphinic acid
組成式:C16 H21 O3 P
SMILES:O=P(O)(Oc2ccc1c(cccc1)c2)CCCCCC
InChi:InChI=1S/C16H21O3P/c1-2-3-4-7-12-20(17,18)19-16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,17,18)
定義日:2012-03-14
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:naphthalen-2-yl hydrogen (R)-hexylphosphonate
1E4
1E4
表記:1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
組成式:C33 H31 Cl F N3 O12 S
SMILES:O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O)COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C(=O)O)cc(F)c4
InChi:InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
定義日:2012-12-18
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
1E5
1E5
表記:6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
組成式:C14 H10 F N O5
SMILES:O=C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2
InChi:InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
定義日:2012-12-18
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
1E6
1E6
表記:6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
組成式:C18 H19 Cl N2 O7 S
SMILES:Clc1cc(c(OC)cc1OCC(O)CO)NC(=O)CSc2ncc(cc2)C(=O)O
InChi:InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1
定義日:2012-12-18
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
1E7
1E7
表記:6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
組成式:C15 H13 Cl N2 O4 S
SMILES:Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
InChi:InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
定義日:2012-12-18
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
1FK
1FK
表記:1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
組成式:C14 H12 N4 O
SMILES:O=C(c1cc(c2cc(ccn12)N)c3ncccn3)C
InChi:InChI=1S/C14H12N4O/c1-9(19)12-8-11(14-16-4-2-5-17-14)13-7-10(15)3-6-18(12)13/h2-8H,15H2,1H3
定義日:2013-01-16
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
IR4
IR4
表記:1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone
組成式:C19 H19 N3 O2
SMILES:O=C(c2cc(c1ncccc1)c3cc(ccn23)N4CCOCC4)C
InChi:InChI=1S/C19H19N3O2/c1-14(23)18-13-16(17-4-2-3-6-20-17)19-12-15(5-7-22(18)19)21-8-10-24-11-9-21/h2-7,12-13H,8-11H2,1H3
定義日:2013-01-16
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone
IR5
IR5
表記:1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
組成式:C23 H19 N O3
SMILES:O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C
InChi:InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
定義日:2013-01-16
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
IR6
IR6
表記:1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
組成式:C23 H19 N O4 S
SMILES:O=S(=O)(c4ccccc4c1cc(C(=O)C)n3c1cc(Oc2ccccc2)cc3)C
InChi:InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3
定義日:2013-01-16
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
IUG
IUG
表記:1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE
組成式:C22 H30 N3 O19 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O)O)O
InChi:InChI=1S/C22H31N3O19P2/c26-14-5-6-24(22(32)23-14)20-18(30)16(28)13(41-20)9-40-45(35,36)44-46(37,38)43-21-19(31)17(29)15(27)12(42-21)8-39-7-10-3-1-2-4-11(10)25(33)34/h1-6,12-13,15-21,25,27-31H,7-9H2,(H,33,34)(H,35,36)(H,37,38)(H,23,26,32)/t12-,13-,15+,16-,17+,18-,19-,20-,21-/m1/s1
定義日:2012-12-17
最終更新日:2013-01-18
公開日:2013-01-18
識別子（ID）:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[({2-[hydroxy(oxido)-lambda~5~-azanyl]benzyl}oxy)methyl]tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
DGC
DGC
表記:4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
組成式:C6 H8 O6
SMILES:O=C(O)C=1OC(O)C(O)C(O)C=1
InChi:InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
定義日:2003-07-11
最終更新日:2013-01-15
識別子（ID）:4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid
0M7
0M7
表記:[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
組成式:C7 H19 N O6 P2
SMILES:O=P(O)(O)C(CNCCCCC)P(=O)(O)O
InChi:InChI=1S/C7H19NO6P2/c1-2-3-4-5-8-6-7(15(9,10)11)16(12,13)14/h7-8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
定義日:2012-02-28
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
0M8
0M8
表記:[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
組成式:C9 H23 N O6 P2
SMILES:O=P(O)(O)C(CNCCCCCCC)P(=O)(O)O
InChi:InChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
定義日:2012-02-28
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
0M9
0M9
表記:[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
組成式:C5 H15 N O6 P2
SMILES:O=P(O)(O)C(CNCCC)P(=O)(O)O
InChi:InChI=1S/C5H15NO6P2/c1-2-3-6-4-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)
定義日:2012-02-28
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
0MQ
0MQ
表記:[2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
組成式:C8 H19 N O6 P2
SMILES:O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O
InChi:InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)6-9-7-4-2-1-3-5-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
定義日:2012-03-02
最終更新日:2013-01-11
公開日:2013-01-11
識別子（ID）:[2-(cyclohexylamino)-1-phosphono-ethyl]phosphonic acid

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