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283
283
表記:(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL
組成式:C14 H17 N O3 S2
SMILES:O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2
InChi:InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
定義日:2007-02-09
最終更新日:2011-06-04
識別子（ID）:(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
XGA
XGA
表記:6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
組成式:C14 H16 N5 O7 P
SMILES:O=C2c3cc1ncn(c1cc3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C14H16N5O7P/c15-14-17-7-2-9-8(1-6(7)13(21)18-14)16-5-19(9)12-3-10(20)11(26-12)4-25-27(22,23)24/h1-2,5,10-12,20H,3-4H2,(H2,22,23,24)(H3,15,17,18,21)/t10-,11+,12+/m0/s1
定義日:2006-09-26
最終更新日:2011-06-04
識別子（ID）:6-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
287
287
表記:4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
組成式:C25 H26 N6 O3
SMILES:O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NC(c4ccccc4)C)C
InChi:InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1
定義日:2007-10-25
最終更新日:2011-06-04
識別子（ID）:4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
288
288
表記:5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
組成式:C18 H24 Cl N3 O3
SMILES:Clc1cc2c(cc1)nc(c2)C(=O)NCC(O)N(C3CCCC3)CCO
InChi:InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
定義日:2004-10-21
最終更新日:2011-06-04
識別子（ID）:5-chloro-N-{(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl}-1H-indole-2-carboxamide
XGL
XGL
表記:[(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
組成式:C12 H16 N5 O6 P
SMILES:O=P(O)(O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O
InChi:InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m0/s1
定義日:2006-05-19
最終更新日:2011-06-04
識別子（ID）:[(1S,4R,6R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
XGR
XGR
表記:[(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
組成式:C12 H16 N5 O6 P
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
InChi:InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1
定義日:2009-11-20
最終更新日:2011-06-04
識別子（ID）:[(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate
28P
28P
表記:N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
組成式:C20 H25 N O3
SMILES:O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2
InChi:InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
定義日:2008-12-12
最終更新日:2011-06-04
識別子（ID）:N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
294
294
表記:N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
組成式:C19 H18 F3 N O6 S
SMILES:O=S(=O)(c2ccc(Oc1ccc(cc1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3
InChi:InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
定義日:2007-11-14
最終更新日:2011-06-04
識別子（ID）:N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
297
297
表記:dodecane-1,12-diamine
組成式:C12 H28 N2
SMILES:NCCCCCCCCCCCCN
InChi:InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2
定義日:2007-12-05
最終更新日:2011-06-04
識別子（ID）:dodecane-1,12-diamine
298
298
表記:N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
組成式:C12 H20 N2
SMILES:N(=CC=CC)CCCC/N=C/C=CC
InChi:InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10?
定義日:2007-12-05
最終更新日:2011-06-04
識別子（ID）:N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine
XI2
XI2
表記:6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
組成式:C15 H15 F2 N5 O3 S
SMILES:Fc3ccc(Oc1ncc2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3
InChi:InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m1/s1
定義日:2009-01-05
最終更新日:2011-06-04
識別子（ID）:6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
XI7
XI7
表記:2-4-DIOXO-4-PHENYLBUTANOIC ACID
組成式:C10 H8 O4
SMILES:O=C(c1ccccc1)CC(=O)C(=O)O
InChi:InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
定義日:2010-06-28
最終更新日:2011-06-04
識別子（ID）:2,4-dioxo-4-phenylbutanoic acid
2A5
2A5
表記:2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
組成式:C12 H19 N5 O10 P2
SMILES:O=P(O)(OP(=O)(O)O)OCC3OC(n2cnc1c(ncnc12)N)C(C3O)CCO
InChi:InChI=1S/C12H19N5O10P2/c13-10-8-11(15-4-14-10)17(5-16-8)12-6(1-2-18)9(19)7(26-12)3-25-29(23,24)27-28(20,21)22/h4-7,9,12,18-19H,1-3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,7-,9+,12-/m1/s1
定義日:2008-05-02
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
2A6
2A6
表記:2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
組成式:C18 H21 N5 O
SMILES:n2c(OCC1CCCCC1)c4c(nc2Nc3ccccc3)ncn4
InChi:InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
定義日:2002-07-21
最終更新日:2011-06-04
識別子（ID）:6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
XIG
XIG
表記:5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
組成式:C34 H29 N O8
SMILES:COc1ccc(cc1)c2ccc(CN([CH]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2
InChi:InChI=1S/C34H29NO8/c1-43-24-15-13-22(14-16-24)21-11-9-20(10-12-21)19-35(30-8-4-6-23-5-2-3-7-25(23)30)31(36)26-17-28(33(39)40)29(34(41)42)18-27(26)32(37)38/h2-3,5,7,9-18,30H,4,6,8,19H2,1H3,(H,37,38)(H,39,40)(H,41,42)/t30-/m0/s1
定義日:2009-12-01
最終更新日:2011-06-04
識別子（ID）:5-[[4-(4-methoxyphenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
XIH
XIH
表記:2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
組成式:C20 H23 N7 O2
SMILES:N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)N(C4=O)C)C
InChi:InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
定義日:2006-03-29
最終更新日:2011-06-04
識別子（ID）:2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile
2AD
2AD
表記:2'-AMINO-2'-DEOXYADENOSINE
組成式:C10 H14 N6 O3
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3N)CO)N
InChi:InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
定義日:2003-02-04
最終更新日:2011-06-04
識別子（ID）:2'-amino-2'-deoxyadenosine
2AH
2AH
表記:{(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER
組成式:C39 H45 N5 O6
SMILES:O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4ncccc4)cc5
InChi:InChI=1S/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-17-19-28(20-18-27)31-16-10-11-21-40-31)25-39(49,23-26-12-6-5-7-13-26)36(47)41-33-30-15-9-8-14-29(30)22-32(33)45/h5-21,32-34,45,49H,22-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1
定義日:2006-02-08
最終更新日:2011-06-04
識別子（ID）:methyl [(1S)-1-({2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-(4-pyridin-2-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)
XIN
XIN
表記:methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
組成式:C31 H33 N5 O4
SMILES:O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C
InChi:InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
定義日:2008-02-20
最終更新日:2011-06-04
識別子（ID）:methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
2AM
2AM
表記:ADENOSINE-2'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2'-adenylic acid
2AN
2AN
表記:8-ANILINO-1-NAPHTHALENE SULFONATE
組成式:C16 H13 N O3 S
SMILES:O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
InChi:InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:8-(phenylamino)naphthalene-1-sulfonic acid
2AT
2AT
表記:2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
組成式:C13 H19 N2 O9 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC=C)COP(=O)(O)O
InChi:InChI=1S/C13H19N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h3,5,8-10,12,16H,1,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
定義日:2004-12-17
最終更新日:2011-06-04
識別子（ID）:5-methyl-2'-O-prop-2-en-1-yluridine 5'-(dihydrogen phosphate)
2AU
2AU
表記:2'-AMINOURIDINE
組成式:C9 H14 N3 O8 P
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2N)COP(=O)(O)O
InChi:InChI=1S/C9H14N3O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2005-04-26
最終更新日:2011-06-04
識別子（ID）:2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate)
XJ1
XJ1
表記:(2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID
組成式:C19 H22 N4 O2
SMILES:O=C(O)C=Cc3cccc(c2nc(NC1CCC(N)CC1)cnc2)c3
InChi:InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16-
定義日:2010-07-01
最終更新日:2011-06-04
識別子（ID）:(2E)-3-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
2AZ
2AZ
表記:N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE
組成式:C28 H30 Cl N5 O2
SMILES:O=C(c1ccc(cc1)C)N(CCCN)C(C2=Nn4c(C(=O)N2Cc3ccccc3)c(Cl)cc4)C5CC5
InChi:InChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1
定義日:2006-04-07
最終更新日:2011-06-04
識別子（ID）:N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl]-4-methylbenzamide

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