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1KT
1KT
表記:1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
組成式:C28 H32 N2 O8
SMILES:O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(OC)cc(OC)cc2CCN5C(=O)C3CCC4
InChi:InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3/t18-,19+,24+/m1/s1
定義日:2013-03-12
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
1KU
1KU
表記:(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:C25 H29 N3 O6 S2
SMILES:O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c4ccc5ncsc5c4
InChi:InChI=1S/C25H29N3O6S2/c1-32-22-9-6-18(14-23(22)33-2)34-13-12-27-11-10-17-4-3-5-21(25(27)29)28(17)36(30,31)19-7-8-20-24(15-19)35-16-26-20/h6-9,14-17,21H,3-5,10-13H2,1-2H3/t17-,21+/m1/s1
定義日:2013-03-12
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
1KV
1KV
表記:2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
組成式:C22 H33 N3 O5
SMILES:O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3
InChi:InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1
定義日:2013-03-12
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
1KY
1KY
表記:6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
組成式:C24 H27 N3 O7 S2
SMILES:O=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
InChi:InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1
定義日:2013-03-13
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
1KZ
1KZ
表記:2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
組成式:C23 H26 N2 O8 S2
SMILES:O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4
InChi:InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1
定義日:2013-03-13
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
1L9
1L9
表記:N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
組成式:C57 H103 Cl N2 O10
SMILES:Clc1ccc(cc1)NC(=O)OCC2OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C2O
InChi:InChI=1S/C57H103ClN2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-51(62)60-48(52(63)49(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-68-56-55(66)54(65)53(64)50(70-56)45-69-57(67)59-47-42-40-46(58)41-43-47/h40-43,48-50,52-56,61,63-66H,3-39,44-45H2,1-2H3,(H,59,67)(H,60,62)/t48-,49+,50+,52-,53-,54-,55+,56-/m0/s1
定義日:2013-03-15
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
1N6
1N6
表記:2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one
組成式:C20 H21 F3 N6 O
SMILES:FC(F)(F)c1cc(ccc1)Nc3nc(nc2C=CNC(=O)c23)NC4CCC(N)CC4
InChi:InChI=1S/C20H21F3N6O/c21-20(22,23)11-2-1-3-14(10-11)26-17-16-15(8-9-25-18(16)30)28-19(29-17)27-13-6-4-12(24)5-7-13/h1-3,8-10,12-13H,4-7,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13-
定義日:2013-04-04
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one
0XG
0XG
表記:5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
組成式:C19 H18 N4 O4 S
SMILES:O=C(N(C)C)c1ccc(cc1)Nc2ncc(c(OC)n2)c3scc(C(=O)O)c3
InChi:InChI=1S/C19H18N4O4S/c1-23(2)17(24)11-4-6-13(7-5-11)21-19-20-9-14(16(22-19)27-3)15-8-12(10-28-15)18(25)26/h4-10H,1-3H3,(H,25,26)(H,20,21,22)
定義日:2012-08-27
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
1SX
1SX
表記:4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide
組成式:C15 H18 N4 O S
SMILES:O=C(Nc1nnc2SCCn12)c3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C15H18N4OS/c1-15(2,3)11-6-4-10(5-7-11)12(20)16-13-17-18-14-19(13)8-9-21-14/h4-7H,8-9H2,1-3H3,(H,16,17,20)
定義日:2013-05-24
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide
1WY
1WY
表記:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
組成式:C22 H20 Cl N5 O2
SMILES:O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC
InChi:InChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28)
定義日:2013-07-18
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
1XW
1XW
表記:(1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid
組成式:C9 H14 N2 O2
SMILES:O=C(O)C3NCC1N(C2C(C1)C2)C3
InChi:InChI=1S/C9H14N2O2/c12-9(13)7-4-11-6(3-10-7)1-5-2-8(5)11/h5-8,10H,1-4H2,(H,12,13)/t5-,6-,7+,8+/m1/s1
定義日:2013-07-30
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid
1Y0
1Y0
表記:(4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
組成式:C30 H43 N5 O4
SMILES:O=C(NC(C(=O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)C
InChi:InChI=1S/C30H43N5O4/c1-18(31-2)28(36)33-27(19-8-4-3-5-9-19)30(38)35-16-21-14-20-15-24(20)34(21)17-25(35)29(37)32-23-12-13-39-26-11-7-6-10-22(23)26/h6-7,10-11,18-21,23-25,27,31H,3-5,8-9,12-17H2,1-2H3,(H,32,37)(H,33,36)/t18-,20+,21+,23+,24-,25-,27-/m0/s1
定義日:2013-07-30
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1aS,4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
1YS
1YS
表記:(1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
組成式:C26 H31 F7 N2 O3 S
SMILES:O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3
InChi:InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39-/m1/s1
定義日:2013-08-07
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
1YT
1YT
表記:(1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
組成式:C27 H36 F4 N2 O4 S
SMILES:O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)COC)c3
InChi:InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
定義日:2013-08-07
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
1YU
1YU
表記:(1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
組成式:C26 H31 F7 N2 O3 S
SMILES:O=S2CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3
InChi:InChI=1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39+/m1/s1
定義日:2013-08-08
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
OBD
OBD
表記:4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
組成式:C25 H23 N5 O3
SMILES:O=C(N=O)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
InChi:InChI=1S/C25H23N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23H,13-15H2,1H3,(H,26,32)/t23-/m0/s1
定義日:2011-03-22
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
1YF
1YF
表記: [(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C17 H27 N3 O15 P2
SMILES:O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC=O)C3O)C)O)O)C
InChi:InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)12(18-6-21)13(23)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/t8-,9+,10-,11-,12+,13-,14-,16-/m1/s1
定義日:2013-08-05
最終更新日:2013-08-21
公開日:2013-08-14
識別子（ID）:(2R,3R,4S,5S,6R)-4-(formylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
ZWI
ZWI
表記:3-[decyl(dimethyl)ammonio]propane-1-sulfonate
組成式:C15 H33 N O3 S
SMILES:[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C
InChi:InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
定義日:2012-12-20
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:3-[decyl(dimethyl)ammonio]propane-1-sulfonate
WFF
WFF
表記:6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
組成式:C18 H11 F2 N O4
SMILES:Fc4ccc(C=3C(=O)OCC=3c2cc1NC(=O)COc1cc2)c(F)c4
InChi:InChI=1S/C18H11F2NO4/c19-10-2-3-11(13(20)6-10)17-12(7-25-18(17)23)9-1-4-15-14(5-9)21-16(22)8-24-15/h1-6H,7-8H2,(H,21,22)
定義日:2013-08-06
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
WFG
WFG
表記:6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
組成式:C19 H14 F N O4
SMILES:Fc4ccc(C=3C(=O)OC(C=3c2cc1c(OCC(=O)N1)cc2)C)cc4
InChi:InChI=1S/C19H14FNO4/c1-10-17(12-4-7-15-14(8-12)21-16(22)9-24-15)18(19(23)25-10)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
定義日:2013-08-07
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
IR1
IR1
表記:5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
組成式:C18 H10 N6 O
SMILES:O=C4N=Nc5nnc(c1c3ccccn3nc1c2ccccc2)cc45
InChi:InChI=1S/C18H10N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H
定義日:2013-01-03
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4-c]pyridazin-3-one
G5K
G5K
表記:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
組成式:C22 H26 N8 O2 S
SMILES:O=C(C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5
InChi:InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1
定義日:2013-05-03
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
1EA
1EA
表記:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
組成式:C26 H22 F N O3
SMILES:O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
InChi:InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
定義日:2012-12-20
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
1NJ
1NJ
表記:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C28 H31 N5 O6
SMILES:O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
定義日:2013-04-05
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
1NK
1NK
表記:2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C30 H31 N5 O6
SMILES:O=C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(OC)nc2C(=O)Nc4cc3ccnc(c3cc4)N
InChi:InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1
定義日:2013-04-05
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

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