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I18
I18
表記:(4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole
組成式:C16 H14 Cl2 N2
SMILES:Clc1ccc(cc1)C3N=C(NC3c2ccc(Cl)cc2)C
InChi:InChI=1S/C16H14Cl2N2/c1-10-19-15(11-2-6-13(17)7-3-11)16(20-10)12-4-8-14(18)9-5-12/h2-9,15-16H,1H3,(H,19,20)/t15-,16+
定義日:2013-03-08
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:(4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-imidazole
I29
I29
表記:[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
組成式:C27 H34 Cl2 N4 O3 S
SMILES:O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C
InChi:InChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1
定義日:2013-03-08
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
I31
I31
表記:(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
組成式:C29 H32 Cl2 N2 O
SMILES:Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C(C)(C)C)NC4(c3ccc(Cl)cc3)C)C
InChi:InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+
定義日:2013-03-08
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
IC9
IC9
表記:N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
組成式:C10 H15 N O2 S
SMILES:O=S(=O)(Cc1ccc(cc1)C)CNC
InChi:InChI=1S/C10H15NO2S/c1-9-3-5-10(6-4-9)7-14(12,13)8-11-2/h3-6,11H,7-8H2,1-2H3
定義日:2013-04-10
最終更新日:2013-08-02
公開日:2013-08-07
識別子（ID）:N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
1BG
1BG
表記:(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
組成式:C30 H45 N5 O3
SMILES:O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C
InChi:InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1
定義日:2012-11-26
最終更新日:2013-07-31
公開日:2013-01-25
識別子（ID）:(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
1AQ
1AQ
表記:(3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
組成式:C31 H45 F2 N5 O5
SMILES:FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5
InChi:InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1
定義日:2012-11-16
最終更新日:2013-07-30
公開日:2013-01-25
識別子（ID）:(3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
KGT
KGT
表記:N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
組成式:C10 H14 N2 O7 S
SMILES:O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS
InChi:InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1
定義日:2012-10-18
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
0KB
0KB
表記:[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
組成式:C15 H13 F3 N O5 P
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)COc2ccccc2P(=O)(O)O
InChi:InChI=1S/C15H13F3NO5P/c16-15(17,18)10-4-3-5-11(8-10)19-14(20)9-24-12-6-1-2-7-13(12)25(21,22)23/h1-8H,9H2,(H,19,20)(H2,21,22,23)
定義日:2012-01-31
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
0KC
0KC
表記:{2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid
組成式:C13 H18 N O5 P
SMILES:O=C(NC1CCCC1)COc2ccccc2P(=O)(O)O
InChi:InChI=1S/C13H18NO5P/c15-13(14-10-5-1-2-6-10)9-19-11-7-3-4-8-12(11)20(16,17)18/h3-4,7-8,10H,1-2,5-6,9H2,(H,14,15)(H2,16,17,18)
定義日:2012-01-31
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:{2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid
0KG
0KG
表記:{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
組成式:C14 H20 N O5 P
SMILES:O=C(NC1CCCCC1)COc2ccccc2P(=O)(O)O
InChi:InChI=1S/C14H20NO5P/c16-14(15-11-6-2-1-3-7-11)10-20-12-8-4-5-9-13(12)21(17,18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)(H2,17,18,19)
定義日:2012-02-02
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:{2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic acid
0KH
0KH
表記:(2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
組成式:C14 H12 Cl2 N O5 P
SMILES:Clc2c(NC(=O)COc1ccccc1P(=O)(O)O)cccc2Cl
InChi:InChI=1S/C14H12Cl2NO5P/c15-9-4-3-5-10(14(9)16)17-13(18)8-22-11-6-1-2-7-12(11)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)
定義日:2012-02-02
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
0LQ
0LQ
表記:(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
組成式:C32 H29 N3 O2
SMILES:O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6
InChi:InChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1
定義日:2012-08-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
Y03
Y03
表記:(2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
組成式:C14 H12 Cl2 N O5 P
SMILES:Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)cc(Cl)c2
InChi:InChI=1S/C14H12Cl2NO5P/c15-9-5-10(16)7-11(6-9)17-14(18)8-22-12-3-1-2-4-13(12)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)
定義日:2012-02-02
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
Y04
Y04
表記:(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
組成式:C14 H13 Cl N O5 P
SMILES:Clc2ccccc2NC(=O)COc1ccccc1P(=O)(O)O
InChi:InChI=1S/C14H13ClNO5P/c15-10-5-1-2-6-11(10)16-14(17)9-21-12-7-3-4-8-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20)
定義日:2012-02-01
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
Y06
Y06
表記:(2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
組成式:C14 H13 Cl N O5 P
SMILES:Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)ccc2
InChi:InChI=1S/C14H13ClNO5P/c15-10-4-3-5-11(8-10)16-14(17)9-21-12-6-1-2-7-13(12)22(18,19)20/h1-8H,9H2,(H,16,17)(H2,18,19,20)
定義日:2012-02-01
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
Y07
Y07
表記:[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
組成式:C15 H12 Cl F3 N O5 P
SMILES:Clc2ccc(cc2NC(=O)COc1ccccc1P(=O)(O)O)C(F)(F)F
InChi:InChI=1S/C15H12ClF3NO5P/c16-10-6-5-9(15(17,18)19)7-11(10)20-14(21)8-25-12-3-1-2-4-13(12)26(22,23)24/h1-7H,8H2,(H,20,21)(H2,22,23,24)
定義日:2012-02-01
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxoethoxy)phenyl]phosphonic acid
Y09
Y09
表記:(2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
組成式:C15 H16 N O6 P
SMILES:O=P(O)(O)c2ccccc2OCC(=O)Nc1cccc(OC)c1
InChi:InChI=1S/C15H16NO6P/c1-21-12-6-4-5-11(9-12)16-15(17)10-22-13-7-2-3-8-14(13)23(18,19)20/h2-9H,10H2,1H3,(H,16,17)(H2,18,19,20)
定義日:2012-02-01
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
LA6
LA6
表記:(2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
組成式:C10 H19 F O7 P2
SMILES:O=P(O)(O)OP(=O)(OCC(/F)=C(/C)CCC=C(/C)C)O
InChi:InChI=1S/C10H19FO7P2/c1-8(2)5-4-6-9(3)10(11)7-17-20(15,16)18-19(12,13)14/h5H,4,6-7H2,1-3H3,(H,15,16)(H2,12,13,14)/b10-9+
定義日:2013-06-27
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
2X9
2X9
表記:{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
組成式:C17 H13 F3 N2 O2 S
SMILES:O=C(O)Cc1cc(c(nc1C)C)Cc2nc3c(F)c(F)cc(F)c3s2
InChi:InChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24)
定義日:2012-08-14
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:{2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid
1WT
1WT
表記:11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one
組成式:C25 H24 N5 O3
SMILES:CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13
InChi:InChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3
定義日:2013-07-12
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one
1XE
1XE
表記:[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
組成式:C23 H34 N7 O18 P3 S
SMILES:O=C(NC=CSCC(O)O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCc3oc(n2cnc1c(ncnc12)N)c(O)c3OP(=O)(O)O
InChi:InChI=1S/C23H34N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h5-6,10-11,14,18,32-35H,3-4,7-9H2,1-2H3,(H,25,31)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/b6-5+/t18-/m0/s1
定義日:2013-07-25
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
N0B
N0B
表記:Adenylated Norbornene
組成式:C25 H36 N7 O10 P
SMILES:O=C(OCC2CC1C=CC2C1)NCCCCC(N)C(=O)OP([O-])(=O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
InChi:InChI=1S/C25H36N7O10P/c26-16(3-1-2-6-28-25(36)39-9-15-8-13-4-5-14(15)7-13)24(35)42-43(37,38)40-10-17-19(33)20(34)23(41-17)32-12-31-18-21(27)29-11-30-22(18)32/h4-5,11-17,19-20,23,33-34H,1-3,6-10,26H2,(H,28,36)(H,37,38)(H2,27,29,30)/p-1/t13-,14+,15+,16+,17-,19-,20+,23+/m0/s1
定義日:2013-07-01
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:9-[5-O-({[(2R)-2-amino-6-({[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethoxy]carbonyl}amino)hexanoyl]oxy}phosphinato)-alpha-L-arabinofuranosyl]-9H-purin-6-amine
17O
17O
表記:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
組成式:C12 H11 N3 O3 S2
SMILES:O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O
InChi:InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1
定義日:2012-10-26
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
DWV
DWV
表記:(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
組成式:C15 H15 Cl2 N3 O S
SMILES:Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N3CCN(C)CC3
InChi:InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-
定義日:2013-05-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
DWW
DWW
表記:[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
組成式:C21 H20 B Cl2 N3 O3 S
SMILES:Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N4CCN(Cc3ccccc3B(O)O)CC4
InChi:InChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
定義日:2013-05-16
最終更新日:2013-07-26
公開日:2013-07-31
識別子（ID）:[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

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件を2024-09-11に公開中

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