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1LA
1LA
表記:N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
組成式:C56 H103 N3 O10
SMILES:O=C(OCC1OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C1O)Nc2ccncc2
InChi:InChI=1S/C56H103N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-50(61)59-47(51(62)48(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-67-55-54(65)53(64)52(63)49(69-55)45-68-56(66)58-46-40-42-57-43-41-46/h40-43,47-49,51-55,60,62-65H,3-39,44-45H2,1-2H3,(H,59,61)(H,57,58,66)/t47-,48+,49+,51-,52-,53-,54+,55-/m0/s1
定義日:2013-03-15
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
FCE
FCE
表記:FERRICHROME
組成式:C27 H42 Fe N9 O12
SMILES:O=C1NCC(=O)NCC(=O)NCC(=O)NC5C(=O)NC3C(=O)NC1CCCN6O[Fe]24(O=C(N(O2)CCC3)C)(O=C(N(O4)CCC5)C)O=C6C
InChi:InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39
定義日:2012-10-24
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:(cyclo{glycylglycyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithylglycyl})iron
G79
G79
表記:(3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
組成式:C32 H44 N2 O8 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2CCCC3OC4OCCC4C23)Cc5ccccc5
InChi:InChI=1S/C32H44N2O8S/c1-21(2)19-34(43(37,38)24-14-12-23(39-3)13-15-24)20-27(35)26(18-22-8-5-4-6-9-22)33-32(36)42-29-11-7-10-28-30(29)25-16-17-40-31(25)41-28/h4-6,8-9,12-15,21,25-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t25-,26+,27-,28-,29+,30-,31+/m1/s1
定義日:2013-04-26
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:(3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
0XA
0XA
表記:(4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
組成式:C29 H41 N3 O5
SMILES:O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C
InChi:InChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1
定義日:2012-09-04
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:(4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
18I
18I
表記:3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
組成式:C29 H22 F2 N4 O2
SMILES:Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
InChi:InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1
定義日:2013-04-08
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
WMP
WMP
表記:[(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate
組成式:C24 H24 B N5 O9 P
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccc(cc56)[CH](O)c7ccccc7)O[CH]34
InChi:InChI=1S/C24H24BN5O9P/c26-22-18-23(28-11-27-22)30(12-29-18)24-21-20(17(37-24)10-36-40(32,33)34)38-25(39-21)16-8-14(6-7-15(16)9-35-25)19(31)13-4-2-1-3-5-13/h1-8,11-12,17,19-21,24,31H,9-10H2,(H2,26,27,28)(H2,32,33,34)/q-1/t17-,19+,20-,21+,24+,25-/m0/s1
定義日:2013-05-10
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:[(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate
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
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
UD7
UD7
表記:[(2R,3R,4R,6R)-3-acetamido-6-methyl-4-oxidanyl-5-oxidanylidene-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
組成式:C17 H25 N3 O16 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3NC(=O)C)C)O)O
InChi:InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1
定義日:2012-08-02
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:(2R,3R,4R,6R)-3-(acetylamino)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
JFK
JFK
表記:(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
組成式:C25 H29 N3 O7 S2
SMILES:O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
InChi:InChI=1S/C25H29N3O7S2/c1-33-21-9-6-17(14-22(21)34-2)35-13-12-27-11-10-16-4-3-5-20(24(27)29)28(16)37(31,32)18-7-8-19-23(15-18)36-25(30)26-19/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,20+/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）:(1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
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
XR1
XR1
表記:6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C29 H28 Cl N7 O S
SMILES:O=C3N(c4nc(ncc4C=C3c2c(Cl)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)CC
InChi:InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
定義日:2012-04-20
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
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)
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
1NL
1NL
表記:2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C28 H30 N4 O7
SMILES:O=C(N)c1cc(ccc1)NC(=O)c3nc(OC)ccc3c2ccc(C(=O)NC(C(C)(C)C)CO)cc2C(=O)O
InChi:InChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(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-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
14R
14R
表記:5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
組成式:C31 H27 N7 O
SMILES:O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
InChi:InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1
定義日:2012-10-09
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
FNF
FNF
表記:(2R,3R,4S,5R,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)
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:2013-08-01
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:(2R,3R,4S,5R,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)
1XJ
1XJ
表記:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
組成式:C47 H55 Cl F3 N5 O6 S3
SMILES:Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
InChi:InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
定義日:2013-07-29
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
1XQ
1XQ
表記:2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
組成式:C27 H29 F N4 O4 S
SMILES:Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)COCC4)Cc5sccc5
InChi:InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)
定義日:2013-07-30
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
1XV
1XV
表記:4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
組成式:C34 H38 Cl N5 O7 S
SMILES:Clc1ccc(cc1)C2=C(COCC2)CN6CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c([N+]([O-])=O)c4)NC5CCOCC5)CC6
InChi:InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)
定義日:2013-07-30
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
1Y1
1Y1
表記:4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
組成式:C48 H52 Cl N7 O8 S
SMILES:Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8
InChi:InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
定義日:2013-07-30
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
1YC
1YC
表記:2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one
組成式:C20 H24 N10 O13 P2
SMILES:O=C7NC(=Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)OC5C6O)N
InChi:InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
定義日:2013-08-02
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one

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