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1M8
1M8
Name:5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
Formula:C22 H19 Cl N2 O2 S
SMILES:O=C(c2sc(c1c(Cl)cccc1)cc2)Nc4cc(C(=O)NC3CC3)ccc4C
InChi:InChI=1S/C22H19ClN2O2S/c1-13-6-7-14(21(26)24-15-8-9-15)12-18(13)25-22(27)20-11-10-19(28-20)16-4-2-3-5-17(16)23/h2-7,10-12,15H,8-9H2,1H3,(H,24,26)(H,25,27)
Definition date:2013-05-03
Last modified:2013-06-07
Release date:2013-06-12
Identifier:5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
1M9
1M9
Name:2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
Formula:C25 H28 F3 N O4
SMILES:O=C(N(c2ccc(Oc1ccccc1C(F)(F)F)cc2C(=O)O)C(C)C)C3CCC(C)CC3
InChi:InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)/t16-,17-
Definition date:2013-03-26
Last modified:2013-06-07
Release date:2013-06-12
Identifier:2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
1MB
1MB
Name:1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
Formula:C21 H12 F5 N3 O2
SMILES:FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
InChi:InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2
Definition date:2013-03-26
Last modified:2013-06-07
Release date:2013-06-12
Identifier:1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
D3N
D3N
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one
Formula:C16 H17 N2 O7 P
SMILES:O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1cccc2ccc3)CC4O
InChi:InChI=1S/C16H17N2O7P/c19-12-7-14(25-13(12)8-24-26(21,22)23)18-11-6-2-4-9-3-1-5-10(15(9)11)17-16(18)20/h1-6,12-14,19H,7-8H2,(H,17,20)(H2,21,22,23)/t12-,13+,14+/m0/s1
Definition date:2012-11-02
Last modified:2013-06-07
Release date:2013-06-12
Identifier:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one
G5A
G5A
Name:5'-O-(glycylsulfamoyl)adenosine
Formula:C12 H17 N7 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN
InChi:InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
Definition date:2009-08-03
Last modified:2013-06-07
Identifier:5'-O-(glycylsulfamoyl)adenosine
CNA
CNA
Name:CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Formula:C22 H30 N7 O13 P2
SMILES:O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
InChi:InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
Definition date:1999-07-08
Last modified:2013-06-06
Identifier:5'-O-[(S)-{[(S)-{[(1R,2R,3S,4R)-4-(3-carbamoylpyridinium-1-yl)-2,3-dihydroxycyclopentyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
GRP
GRP
Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate
Formula:C24 H34 N7 O18 P3
SMILES:O=C5NC(=Nc1c5ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(/N=Cc3c(cnc(c3O)C)COP(=O)(O)O)CC4O)C)O)O)N
InChi:InChI=1S/C24H34N7O18P3/c1-9-17(33)12(11(4-26-9)6-44-50(37,38)39)5-27-13-3-14(32)23(46-10(13)2)48-52(42,43)49-51(40,41)45-7-15-18(34)19(35)22(47-15)31-8-28-16-20(31)29-24(25)30-21(16)36/h4-5,8,10,13-15,18-19,22-23,32-35H,3,6-7H2,1-2H3,(H,40,41)(H,42,43)(H2,37,38,39)(H3,25,29,30,36)/b27-5-/t10-,13+,14+,15-,18-,19-,22-,23-/m1/s1
Definition date:2008-07-18
Last modified:2013-06-06
Identifier:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
K4E
K4E
Name:N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
Formula:C22 H25 Cl N4 O3
SMILES:Clc1cc(c(OC)cc1)NCC(=O)NC4CCC(N3c2ccccc2NC3=O)CC4
InChi:InChI=1S/C22H25ClN4O3/c1-30-20-11-6-14(23)12-18(20)24-13-21(28)25-15-7-9-16(10-8-15)27-19-5-3-2-4-17(19)26-22(27)29/h2-6,11-12,15-16,24H,7-10,13H2,1H3,(H,25,28)(H,26,29)/t15-,16-
Definition date:2013-04-25
Last modified:2013-05-31
Release date:2013-06-05
Identifier:N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
K4F
K4F
Name:4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
Formula:C27 H23 N3 O3
SMILES:O=C(Nc2c1ncccc1ccc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5
InChi:InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1
Definition date:2013-04-25
Last modified:2013-05-31
Release date:2013-06-05
Identifier:4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
WJ2
WJ2
Name:(2R)-2-chloro-3-phenylpropanoic acid
Formula:C9 H9 Cl O2
SMILES:ClC(C(=O)O)Cc1ccccc1
InChi:InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1
Definition date:2012-09-25
Last modified:2013-05-31
Release date:2013-06-05
Identifier:(2R)-2-chloro-3-phenylpropanoic acid
WPH
WPH
Name:1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Formula:C31 H32 N6 O3
SMILES:O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c5ccc(OCCN(C)C)cc5
InChi:InChI=1S/C31H32N6O3/c1-37(2)18-19-39-26-14-10-23(11-15-26)28-20-27-29(33-21-34-30(27)40-28)32-17-16-22-8-12-25(13-9-22)36-31(38)35-24-6-4-3-5-7-24/h3-15,20-21H,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,38)
Definition date:2013-02-26
Last modified:2013-05-31
Release date:2013-06-05
Identifier:1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
YPH
YPH
Name:1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Formula:C34 H36 N6 O4
SMILES:O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6
InChi:InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)
Definition date:2013-02-26
Last modified:2013-05-31
Release date:2013-06-05
Identifier:1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
SB0
SB0
Name:trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol
Formula:C20 H21 F N4 O2
SMILES:Fc4ccc(c1ncn(c1c2nc(OC)ncc2)C3CCC(O)CC3)cc4
InChi:InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3/t15-,16-
Definition date:2012-06-01
Last modified:2013-05-31
Release date:2013-06-05
Identifier:trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol
16V
16V
Name:3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
Formula:C15 H17 F N2 O3
SMILES:O=C(O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2
InChi:InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
Definition date:2012-10-24
Last modified:2013-05-31
Release date:2013-06-05
Identifier:3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
LM3
LM3
Name:N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine
Formula:C21 H18 N4
SMILES:n4ccc(c3cc(nnc3c1cccc2c1cccc2)N(C)C)cc4
InChi:InChI=1S/C21H18N4/c1-25(2)20-14-19(16-10-12-22-13-11-16)21(24-23-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
Definition date:2012-06-01
Last modified:2013-05-31
Release date:2013-06-05
Identifier:N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-amine
LM4
LM4
Name:N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-amine
Formula:C21 H18 N4
SMILES:n4ccc(c3cc(nnc3c1ccc2c(c1)cccc2)N(C)C)cc4
InChi:InChI=1S/C21H18N4/c1-25(2)20-14-19(16-9-11-22-12-10-16)21(24-23-20)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3
Definition date:2012-05-31
Last modified:2013-05-31
Release date:2013-06-05
Identifier:N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-amine
1HE
1HE
Name:3-methylmercaptopropionate-CoA (MMPA-CoA)
Formula:C25 H42 N7 O17 P3 S2
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCSC
InChi:InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
Definition date:2013-02-05
Last modified:2013-05-31
Release date:2013-06-05
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-(methylsulfanyl)propanethioate (non-preferred name)
1Q9
1Q9
Name:N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
Formula:C12 H17 N5 O
SMILES:n1nnnc1NCc2c(OCC)c(cc(c2)C)C
InChi:InChI=1S/C12H17N5O/c1-4-18-11-9(3)5-8(2)6-10(11)7-13-12-14-16-17-15-12/h5-6H,4,7H2,1-3H3,(H2,13,14,15,16,17)
Definition date:2013-04-25
Last modified:2013-05-31
Release date:2013-06-05
Identifier:N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
LTZ
LTZ
Name:(5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
Formula:C36 H43 Cl2 N5 O3 S
SMILES:O=C(N6C(C)CN(C(=O)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)C(CC)CC5)CC6)C
InChi:InChI=1S/C36H43Cl2N5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3/t22-,28-,29+,32-,36+/m1/s1
Definition date:2013-02-19
Last modified:2013-05-31
Release date:2013-06-05
Identifier:1-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-ethylpyrrolidin-2-yl]carbonyl}-2-methylpiperazin-1-yl]ethanone
1LF
1LF
Name:1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
Formula:C19 H23 F3 N6 O
SMILES:FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3
InChi:InChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
Definition date:2013-03-19
Last modified:2013-05-31
Release date:2013-06-05
Identifier:1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
FPL
FPL
Name:5-fluoro-2-phenoxyphenol
Formula:C12 H9 F O2
SMILES:Fc2ccc(Oc1ccccc1)c(O)c2
InChi:InChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
Definition date:2013-05-15
Last modified:2013-05-31
Release date:2013-06-05
Identifier:5-fluoro-2-phenoxyphenol
TM9
TM9
Name:(2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane-2,4,5-triol
Formula:C6 H13 N O6
SMILES:OC1C(O)C(OC(O)C1N)C(O)O
InChi:InChI=1S/C6H13NO6/c7-1-2(8)3(9)4(5(10)11)13-6(1)12/h1-6,8-12H,7H2/t1-,2+,3-,4-,6-/m1/s1
Definition date:2013-04-25
Last modified:2013-05-24
Release date:2013-05-29
Identifier:(2R,3R,4S,5R,6R)-3-amino-6-(dihydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol (non-preferred name)
NVW
NVW
Name:N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide
Formula:C25 H28 N4 O3 S
SMILES:O=C(NC(C)(C)C)Cc1ccc(cc1)Nc2nc(nc3c2S(=O)(=O)CCC3)c4ccccc4
InChi:InChI=1S/C25H28N4O3S/c1-25(2,3)29-21(30)16-17-11-13-19(14-12-17)26-24-22-20(10-7-15-33(22,31)32)27-23(28-24)18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,29,30)(H,26,27,28)
Definition date:2013-01-30
Last modified:2013-05-24
Release date:2013-05-29
Identifier:N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide
0N5
0N5
Name:N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
Formula:C22 H18 N4 O3
SMILES:O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(O)c3
InChi:InChI=1S/C22H18N4O3/c1-29-20-11-17-18(12-19(20)27)23-13-24-21(17)25-15-7-9-16(10-8-15)26-22(28)14-5-3-2-4-6-14/h2-13,27H,1H3,(H,26,28)(H,23,24,25)
Definition date:2012-03-14
Last modified:2013-05-24
Release date:2013-05-29
Identifier:N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
0NR
0NR
Name:methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
Formula:C34 H34 N4 O4
SMILES:O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7
InChi:InChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-
Definition date:2012-03-23
Last modified:2013-05-24
Release date:2013-05-29
Identifier:methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate

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