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2LL
2LL
表記:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
組成式:C26 H30 N4 O2
SMILES:O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5
InChi:InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3
定義日:2013-11-27
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
2LN
2LN
表記:1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
組成式:C27 H36 N2 O5
SMILES:O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc(OC)c(OC)c3)c4)CC
InChi:InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m1/s1
定義日:2013-11-27
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
2LO
2LO
表記:2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
組成式:C28 H33 Cl N4 O3
SMILES:Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
InChi:InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
定義日:2013-11-27
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
2M2
2M2
表記:N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
組成式:C20 H21 N7 O
SMILES:n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
InChi:InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)
定義日:2013-12-02
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
2N9
2N9
表記:ethyl 4-aminoquinoline-3-carboxylate
組成式:C12 H12 N2 O2
SMILES:O=C(OCC)c1c(c2ccccc2nc1)N
InChi:InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3,(H2,13,14)
定義日:2013-12-10
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:ethyl 4-aminoquinoline-3-carboxylate
2NB
2NB
表記:3-nitroquinolin-4-amine
組成式:C9 H7 N3 O2
SMILES:[O-][N+](=O)c1c(c2ccccc2nc1)N
InChi:InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
定義日:2013-12-10
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:3-nitroquinolin-4-amine
1J2
1J2
表記:trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
組成式:C24 H31 N5 O3 S
SMILES:O=S(=O)(C5CCN(c4c3ccn(c1nc(ncc1)NC2CCC(O)CC2)c3ccc4)CC5)C
InChi:InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18-
定義日:2013-02-11
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
1EF
1EF
表記:N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
組成式:C25 H25 N5 O3
SMILES:O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
InChi:InChI=1S/C25H25N5O3/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/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1
定義日:2013-01-02
最終更新日:2013-12-13
公開日:2013-12-18
識別子（ID）:N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
XA1
XA1
表記:{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
組成式:C18 H29 B Cl N2 O5
SMILES:O=C(O)C(N)(C2CCN(Cc1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChi:InChI=1S/C18H29BClN2O5/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25,26)27/h3-6,15,25-27H,1-2,7-13,21H2,(H,23,24)/q-1/t18-/m1/s1
定義日:2013-02-12
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
UHB
UHB
表記:2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
組成式:C24 H27 N9 O6
SMILES:O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
InChi:InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1
定義日:2013-04-18
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:2-(4-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}piperazin-1-yl)-N-[(4Z)-1-oxo-1,2-dihydro-4H-isoindol-4-ylidene]acetamide (non-preferred name)
1XS
1XS
表記:5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
組成式:C11 H6 Cl F O3
SMILES:Fc1ccc(cc1Cl)c2oc(C(=O)O)cc2
InChi:InChI=1S/C11H6ClFO3/c12-7-5-6(1-2-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
定義日:2013-07-30
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
1XT
1XT
表記:5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
組成式:C29 H22 N2 O6
SMILES:O=C(O)c2nn(c1cc(ccc1)C)c(c2)c5ccc(OCc3ccc(cc3)c4oc(C(=O)O)cc4)cc5
InChi:InChI=1S/C29H22N2O6/c1-18-3-2-4-22(15-18)31-25(16-24(30-31)28(32)33)20-9-11-23(12-10-20)36-17-19-5-7-21(8-6-19)26-13-14-27(37-26)29(34)35/h2-16H,17H2,1H3,(H,32,33)(H,34,35)
定義日:2013-07-30
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
1XU
1XU
表記:5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
組成式:C28 H18 Cl3 N3 O3 S
SMILES:Clc1ccc(cc1Cl)n2nccc2c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
InChi:InChI=1S/C28H18Cl3N3O3S/c29-21-8-6-19(14-23(21)31)34-24(11-12-33-34)17-3-1-16(2-4-17)15-32-27(38)20-7-5-18(13-22(20)30)25-9-10-26(37-25)28(35)36/h1-14H,15H2,(H,32,38)(H,35,36)
定義日:2013-07-30
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
NBH
NBH
表記:N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
組成式:C27 H32 N2 O3 S
SMILES:O=S(=O)(c1ccc(cc1)CC(=O)Nc2ccc(cc2)CN(Cc3ccccc3)CCC)CC
InChi:InChI=1S/C27H32N2O3S/c1-3-18-29(20-23-8-6-5-7-9-23)21-24-10-14-25(15-11-24)28-27(30)19-22-12-16-26(17-13-22)33(31,32)4-2/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)
定義日:2013-11-18
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
0XC
0XC
表記:(2E)-6-amino-2-iminohexanoic acid
組成式:C6 H12 N2 O2
SMILES:O=C(O)C(=[N@H])CCCCN
InChi:InChI=1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h8H,1-4,7H2,(H,9,10)/b8-5+
定義日:2012-09-11
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:(2E)-6-amino-2-iminohexanoic acid
0XD
0XD
表記:(2E)-2-imino-4-(methylsulfanyl)butanoic acid
組成式:C5 H9 N O2 S
SMILES:O=C(O)C(=[N@H])CCSC
InChi:InChI=1S/C5H9NO2S/c1-9-3-2-4(6)5(7)8/h6H,2-3H2,1H3,(H,7,8)/b6-4+
定義日:2012-09-11
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:(2E)-2-imino-4-(methylsulfanyl)butanoic acid
P52
P52
表記:Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide
組成式:C27 H37 N4 O4 P
SMILES:O=P(O)(C(N)CCc1ccccc1)CC(C(=O)NC(C(=O)N)Cc3c2ccccc2nc3)CC(C)C
InChi:InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/m1/s1
定義日:2013-03-06
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:Nalpha-[(2S)-2-{[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide
P98
P98
表記:2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline
組成式:C26 H23 N3 O
SMILES:n4c3ccc(OCc1nc2c(cc1)cccc2)cc3n(c4C(C)C)c5ccccc5
InChi:InChI=1S/C26H23N3O/c1-18(2)26-28-24-15-14-22(16-25(24)29(26)21-9-4-3-5-10-21)30-17-20-13-12-19-8-6-7-11-23(19)27-20/h3-16,18H,17H2,1-2H3
定義日:2013-09-19
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline
62N
62N
表記:N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine
組成式:C15 H17 F3 N2 O7
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(F)(F)F
InChi:InChI=1S/C15H17F3N2O7/c16-15(17,18)7-3-1-6(2-4-7)12(25)19-14(26)20-13-11(24)10(23)9(22)8(5-21)27-13/h1-4,8-11,13,21-24H,5H2,(H2,19,20,25,26)/t8-,9-,10+,11-,13-/m1/s1
定義日:2012-11-22
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine
PVP
PVP
表記:2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
組成式:C16 H20 Cl N5 O
SMILES:Clc2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C
InChi:InChI=1S/C16H20ClN5O/c1-12-14(17)16(22-8-6-21(7-9-22)10-11-23)20-15(19-12)13-4-2-3-5-18-13/h2-5,23H,6-11H2,1H3
定義日:2013-01-10
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
38I
38I
表記:{(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
組成式:C20 H30 B Cl2 N2 O5
SMILES:O=C(O)C(N)(C2CC3N(Cc1ccc(Cl)c(Cl)c1)C(C2)CC3)CCCC[B-](O)(O)O
InChi:InChI=1S/C20H30BCl2N2O5/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28,29)30/h3,6,9,14-16,28-30H,1-2,4-5,7-8,10-12,24H2,(H,26,27)/q-1/t14-,15+,16-,20-/m1/s1
定義日:2013-02-12
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:{(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
ROU
ROU
表記:5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C15 H10 F6 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C15H10F6N2O4/c16-14(17,18)7-3-6(4-8(5-7)15(19,20)21)1-2-9-10(12(25)26)22-13(27)23-11(9)24/h3-5H,1-2H2,(H,25,26)(H2,22,23,24,27)
定義日:2012-12-12
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
3EF
3EF
表記:N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine
組成式:C38 H38 N3 O9 P
SMILES:O=C(O)C(NC(=O)C(CP(=O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc4onc(c3ccccc3)c4)Cc5ccc(O)cc5
InChi:InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34+,35-/m1/s1
定義日:2013-10-08
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-tyrosine
SBW
SBW
表記:N-(3-hydroxybenzyl)-4-sulfamoylbenzamide
組成式:C14 H14 N2 O4 S
SMILES:O=S(=O)(N)c2ccc(C(=O)NCc1cccc(O)c1)cc2
InChi:InChI=1S/C14H14N2O4S/c15-21(19,20)13-6-4-11(5-7-13)14(18)16-9-10-2-1-3-12(17)8-10/h1-8,17H,9H2,(H,16,18)(H2,15,19,20)
定義日:2013-09-24
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:N-(3-hydroxybenzyl)-4-sulfamoylbenzamide
SHX
SHX
表記:Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide
組成式:C19 H18 Cl N5 O
SMILES:O=C(N)C(Nc1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3
InChi:InChI=1S/C19H18ClN5O/c1-12-16(20)19(25-18(23-12)14-9-5-6-10-22-14)24-15(17(21)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1
定義日:2013-01-10
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide

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件を2024-09-11に公開中

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