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TR3
TR3
表記:N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide
組成式:C20 H22 N4 O S
SMILES:O=C(Nc1ccc2c(c1)n(nc2SC)c3ccccc3)C4CCNCC4
InChi:InChI=1S/C20H22N4OS/c1-26-20-17-8-7-15(22-19(25)14-9-11-21-12-10-14)13-18(17)24(23-20)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3,(H,22,25)
定義日:2010-06-08
最終更新日:2011-06-04
識別子（ID）:N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide
XNC
XNC
表記:(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
組成式:C34 H32 F N3 O5 S
SMILES:Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)C
InChi:InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1
定義日:2009-03-23
最終更新日:2011-06-04
識別子（ID）:(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
Z27
Z27
表記:2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
組成式:C20 H10 Cl3 F3 N2 O2 S3
SMILES:FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c4
InChi:InChI=1S/C20H10Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,28H
定義日:2009-10-20
最終更新日:2011-06-04
識別子（ID）:2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
XND
XND
表記:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
組成式:C23 H22 Cl2 N2 O3
SMILES:Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
InChi:InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
定義日:2009-04-21
最終更新日:2011-06-04
識別子（ID）:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
XNI
XNI
表記:(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
組成式:C30 H29 Cl N2 O3
SMILES:Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
InChi:InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
定義日:2008-04-13
最終更新日:2011-06-04
識別子（ID）:(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
0G
0G
表記:L-GUANOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O8 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m0/s1
定義日:2009-07-16
最終更新日:2011-06-04
識別子（ID）:2-amino-9-(5-O-phosphono-beta-L-ribofuranosyl)-1,9-dihydro-6H-purin-6-one
VSV
VSV
表記:N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID
組成式:C23 H21 N3 O7 S
SMILES:O=C1C(SC(=O)N1)=Cc3ccc(NCc2cc(C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3
InChi:InChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1
定義日:2010-02-10
最終更新日:2011-06-04
識別子（ID）:N-({3-[({4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-D-glutamic acid
XNM
XNM
表記:(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
組成式:C23 H24 Cl N5 O2
SMILES:Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4
InChi:InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)
定義日:2011-01-14
最終更新日:2011-06-04
識別子（ID）:(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
WAC
WAC
表記:N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
組成式:C21 H29 N3 O3 S
SMILES:CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[CH]4c13
InChi:InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
定義日:2004-01-08
最終更新日:2011-06-04
識別子（ID）:N-[3-[(5S,12bS)-7-oxo-1,2,3,4,6,12b-hexahydroindolo[2,3-a]quinolizin-12-yl]propyl]propane-2-sulfonamide
J4Z
J4Z
表記:N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C20 H15 N5
SMILES:n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C
InChi:InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
定義日:2009-07-17
最終更新日:2011-06-04
識別子（ID）:N-(anthracen-2-yl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
TRI
TRI
表記:1,2,4-TRIAZOLE
組成式:C2 H3 N3
SMILES:n1ncnc1
InChi:InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4H-1,2,4-triazole
TRJ
TRJ
表記:META-DI(AMINOMETHYL)BENZENE
組成式:C8 H12 N2
SMILES:NCc1cccc(c1)CN
InChi:InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
定義日:2000-09-12
最終更新日:2011-06-04
識別子（ID）:benzene-1,3-diyldimethanamine
J54
J54
表記:(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
組成式:C11 H14 N2 O4
SMILES:O=C(O)C(O)CNC(=O)NCc1ccccc1
InChi:InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
定義日:2007-06-13
最終更新日:2011-06-04
識別子（ID）:(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid
YLL
YLL
表記:(1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL
組成式:C7 H14 O6
SMILES:OC1C(C(O)C(O)C(O)C1O)CO
InChi:InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7-/m1/s1
定義日:2006-11-29
最終更新日:2011-06-04
識別子（ID）:(1R,2S,3S,4S,5R,6R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
XNZ
XNZ
表記:(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
組成式:C30 H29 Cl N2 O4
SMILES:Clc2cc(OCc1ccccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(CC5=O)(C)C
InChi:InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1
定義日:2009-03-23
最終更新日:2011-06-04
識別子（ID）:(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
TRR
TRR
表記:2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
組成式:C14 H19 N4 O3
SMILES:O(c1cc(cc(OC)c1OC)Cc2c(nc(N)[nH+]c2)N)C
InChi:InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
定義日:2002-05-27
最終更新日:2011-06-04
識別子（ID）:2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium
TRU
TRU
表記:6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
組成式:C8 H8 Cl3 N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
InChi:InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
定義日:2005-09-13
最終更新日:2011-06-04
識別子（ID）:(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
ZP4
ZP4
表記:[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C20 H28 N10 O19 P4
SMILES:CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
InChi:InChI=1S/C20H28N10O19P4/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(45-12)4-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-5-11-14(31)15(32)19(46-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,24)(H,26,33,34)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
定義日:2008-10-15
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]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
WSA
WSA
表記:5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
組成式:C21 H24 N8 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
InChi:InChI=1S/C21H24N8O7S/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)20(32)28-37(33,34)35-7-14-16(30)17(31)21(36-14)29-9-27-15-18(23)25-8-26-19(15)29/h1-4,6,8-9,12,14,16-17,21,24,30-31H,5,7,22H2,(H,28,32)(H2,23,25,26)/t12-,14+,16+,17+,21+/m0/s1
定義日:2007-07-12
最終更新日:2011-06-04
識別子（ID）:5'-O-(L-tryptophylsulfamoyl)adenosine
KEN
KEN
表記:N,N-dimethylmethanamine
組成式:C3 H9 N
SMILES:CN(C)C
InChi:InChI=1S/C3H9N/c1-4(2)3/h1-3H3
定義日:2009-11-17
最終更新日:2011-06-04
識別子（ID）:N,N-dimethylmethanamine
YLY
YLY
表記:(2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE
組成式:C22 H35 N8 O9 P
SMILES:O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4C
InChi:InChI=1S/C22H35N8O9P/c1-11-5-7-25-14(11)20(33)26-6-3-2-4-12(23)22(34)39-40(35,36)37-8-13-16(31)17(32)21(38-13)30-10-29-15-18(24)27-9-28-19(15)30/h9-14,16-17,21,25,31-32H,2-8,23H2,1H3,(H,26,33)(H,35,36)(H2,24,27,28)/t11-,12-,13+,14+,16+,17-,21-/m1/s1
定義日:2007-06-08
最終更新日:2011-06-04
識別子（ID）:(2R)-2-amino-6-({[(2S,3R)-3-methylpyrrolidin-2-yl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name)
Z48
Z48
表記:N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
組成式:C24 H23 N5 O2
SMILES:O=C(c3cc(c1nc(ncc1C)Nc2ccccc2)cn3)NC(c4ccccc4)CO
InChi:InChI=1S/C24H23N5O2/c1-16-13-26-24(27-19-10-6-3-7-11-19)29-22(16)18-12-20(25-14-18)23(31)28-21(15-30)17-8-4-2-5-9-17/h2-14,21,25,30H,15H2,1H3,(H,28,31)(H,26,27,29)/t21-/m1/s1
定義日:2009-07-02
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
TRY
TRY
表記:(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
組成式:C11 H10 N2 O2
SMILES:O=C(O)/C(N)=C/c2c1ccccc1nc2
InChi:InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-
定義日:2011-03-25
最終更新日:2011-06-04
識別子（ID）:(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
TS0
TS0
表記:4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN PHOSPHATE
組成式:C14 H23 N4 O11 P
SMILES:O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCCOP(=O)(O)O)CC(O)C(O)C(O)CO
InChi:InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1
定義日:2004-07-01
最終更新日:2011-06-04
識別子（ID）:1-deoxy-1-{2,6,8-trioxo-7-[4-(phosphonooxy)butyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-xylitol
X81
X81
表記:1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
組成式:C39 H74 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-1/t37-/m1/s1
定義日:2004-08-02
最終更新日:2011-06-04
識別子（ID）:(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate

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件を2024-09-11に公開中

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