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AZ0
AZ0
表記:ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
組成式:C30 H48 N4 O8
SMILES:O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
InChi:InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1
定義日:2009-03-18
最終更新日:2011-06-04
識別子（ID）:ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
AZD
AZD
表記:3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE
組成式:C10 H15 N5 O10 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2/N=[N+]=[N-]
InChi:InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3'-azido-3'-deoxythymidine 5'-(trihydrogen diphosphate)
AZN
AZN
表記:ALIZARIN RED
組成式:C14 H8 O7 S
SMILES:O=S(=O)(O)c3cc2C(=O)c1ccccc1C(=O)c2c(O)c3O
InChi:InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
定義日:2003-01-21
最終更新日:2011-06-04
識別子（ID）:3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
AZT
AZT
表記:3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
組成式:C10 H16 N5 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2N=[N+]=[N-]
InChi:InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3'-azido-3'-deoxythymidine 5'-(tetrahydrogen triphosphate)
AZY
AZY
表記:3-AZIDO-L-TYROSINE
組成式:C9 H10 N4 O3
SMILES:O=C(O)C(N)Cc1ccc(O)c(N=[N+]=[N-])c1
InChi:InChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1
定義日:2007-07-11
最終更新日:2011-06-04
識別子（ID）:3-azido-L-tyrosine
B10
B10
表記:N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
組成式:C33 H39 N5 O5 S
SMILES:O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2)c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C
InChi:InChI=1S/C33H39N5O5S/c1-33(2,3)23-18-29(31(42-4)30(19-23)37-44(5,40)41)36-32(39)35-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(34-20-22)21-38-14-16-43-17-15-38/h6-13,18-20,37H,14-17,21H2,1-5H3,(H2,35,36,39)
定義日:2009-03-20
最終更新日:2011-06-04
識別子（ID）:N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
B13
B13
表記:5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
組成式:C60 H88 Co N13 O15 P
SMILES:C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH](CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O)[C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11
InChi:InChI=1S/C60H88N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54
定義日:2006-08-24
最終更新日:2011-06-04
B15
B15
表記:[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
組成式:C20 H21 Cu N3 O7 S
SMILES:O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)cc3
InChi:InChI=1S/C20H23N3O7S.Cu/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27
定義日:2006-02-02
最終更新日:2011-06-04
識別子（ID）:{2,2'-[(4-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}benzyl)imino]diacetato(2-)-kappaO}copper
B1T
B1T
表記:2,2'-sulfanediylbis(4,6-dichlorophenol)
組成式:C12 H6 Cl4 O2 S
SMILES:Clc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O
InChi:InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
定義日:2008-11-04
最終更新日:2011-06-04
識別子（ID）:2,2'-sulfanediylbis(4,6-dichlorophenol)
B2
B2
表記:(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE
組成式:C12 H10 F N3 S
SMILES:Fc3c1c(NC(N=C1N)c2sccc2)ccc3
InChi:InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1
定義日:2006-01-25
最終更新日:2011-06-04
識別子（ID）:(2R)-5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine
B22
B22
表記:[2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-KAPPAO]COPPER
組成式:C21 H22 Cu N4 O8 S
SMILES:O=C1O[Cu]OC(=O)CN(C1)CC(=O)Nc3cc(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)ccc3
InChi:InChI=1S/C21H24N4O8S.Cu/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30
定義日:2006-03-27
最終更新日:2011-06-04
識別子（ID）:[2,2'-({2-oxo-2-[(3-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}phenyl)amino]ethyl}imino)diacetato(2-)-kappaO]copper
B23
B23
表記:5-(2-NITROPHENYL)-2-FUROIC ACID
組成式:C11 H7 N O5
SMILES:O=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2
InChi:InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
定義日:2007-06-26
最終更新日:2011-06-04
識別子（ID）:5-(2-nitrophenyl)furan-2-carboxylic acid
B2Y
B2Y
表記:1-biphenyl-2-ylmethanamine
組成式:C13 H13 N
SMILES:c2(c1ccccc1CN)ccccc2
InChi:InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2
定義日:2008-02-27
最終更新日:2011-06-04
識別子（ID）:1-biphenyl-2-ylmethanamine
B30
B30
表記:{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
組成式:C13 H15 Cu N3 O7 S
SMILES:O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20
定義日:2006-03-27
最終更新日:2011-06-04
識別子（ID）:{2,2'-[(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethyl)imino]diacetato(2-)-kappaO}copper
B34
B34
表記:(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
組成式:C21 H20 N2 O4 S
SMILES:O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
InChi:InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
定義日:2008-05-11
最終更新日:2011-06-04
識別子（ID）:(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
B39
B39
表記:[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
組成式:C21 H25 N5 O4 S
SMILES:O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N
InChi:InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
定義日:2009-04-17
最終更新日:2011-06-04
識別子（ID）:[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
B3I
B3I
表記:2,3,5-TRIIODOBENZOIC ACID
組成式:C7 H3 I3 O2
SMILES:Ic1c(C(=O)O)cc(I)cc1I
InChi:InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2,3,5-triiodobenzoic acid
B3R
B3R
表記:3-bromophenol
組成式:C6 H5 Br O
SMILES:Brc1cc(O)ccc1
InChi:InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
定義日:2010-05-05
最終更新日:2011-06-04
識別子（ID）:3-bromophenol
B44
B44
表記:N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
組成式:C18 H24 N5 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCCc3ccccc3)C(O)C4O
InChi:InChI=1S/C18H24N5O13P3/c24-14-12(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
定義日:2009-02-25
最終更新日:2011-06-04
識別子（ID）:N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
B45
B45
表記:5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
組成式:C28 H27 Cl3 F N3 O
SMILES:Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
InChi:InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
定義日:2009-02-25
最終更新日:2011-06-04
識別子（ID）:5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
B46
B46
表記:prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
組成式:C21 H22 N6 O2 S
SMILES:O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4
InChi:InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)
定義日:2009-02-11
最終更新日:2011-06-04
識別子（ID）:prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
B47
B47
表記:methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
組成式:C20 H23 N5 O3 S
SMILES:O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccccc3)c4
InChi:InChI=1S/C20H23N5O3S/c1-28-20(27)21-12-14-11-16(24-23-14)17-18(25-9-7-15(26)8-10-25)22-19(29-17)13-5-3-2-4-6-13/h2-6,11,15,26H,7-10,12H2,1H3,(H,21,27)(H,23,24)
定義日:2009-02-11
最終更新日:2011-06-04
識別子（ID）:methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
B48
B48
表記:4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
組成式:C12 H11 N3 S3
SMILES:s1cccc1c2nc(c(s2)c3cc(SC)nn3)C
InChi:InChI=1S/C12H11N3S3/c1-7-11(8-6-10(16-2)15-14-8)18-12(13-7)9-4-3-5-17-9/h3-6H,1-2H3,(H,14,15)
定義日:2009-02-11
最終更新日:2011-06-04
識別子（ID）:4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
B4C
B4C
表記:benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
組成式:C37 H48 N6 O6
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c2nc3ccccc3o2)CCc4ccccc4)CCCCN
InChi:InChI=1S/C37H48N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31,33,44H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-,33-/m0/s1
定義日:2008-08-12
最終更新日:2011-06-04
識別子（ID）:benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
B4N
B4N
表記:bis(4-nitrophenyl) hydrogen phosphate
組成式:C12 H9 N2 O8 P
SMILES:[O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2
InChi:InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
定義日:2008-06-20
最終更新日:2011-06-04
識別子（ID）:bis(4-nitrophenyl) hydrogen phosphate

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