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046
046
Name:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
Formula:C28 H30 F3 N7 O3
SMILES:O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C
InChi:InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
Definition date:2011-11-10
Last modified:2012-06-29
Identifier:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
JAK
JAK
Name:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Formula:C14 H17 N5
SMILES:n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4
InChi:InChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)
Definition date:2012-04-10
Last modified:2012-06-29
Identifier:2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ONB
ONB
Name:5H-dibenzo[b,f]azepine
Formula:C14 H11 N
SMILES:c3cc2c(C=Cc1c(cccc1)N2)cc3
InChi:InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H
Definition date:2011-10-20
Last modified:2012-06-29
Identifier:5H-dibenzo[b,f]azepine
MM7
MM7
Name:(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
Formula:C13 H19 O7 P
SMILES:O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O
InChi:InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1
Definition date:2011-08-19
Last modified:2012-06-29
Identifier:(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
HH6
HH6
Name:3-(4-hydroxyphenyl)-1H-indazol-6-ol
Formula:C13 H10 N2 O2
SMILES:n2c(c1ccc(O)cc1n2)c3ccc(O)cc3
InChi:InChI=1S/C13H10N2O2/c16-9-3-1-8(2-4-9)13-11-6-5-10(17)7-12(11)14-15-13/h1-7,16-17H,(H,14,15)
Definition date:2012-04-04
Last modified:2012-06-22
Identifier:3-(4-hydroxyphenyl)-1H-indazol-6-ol
SEY
SEY
Name:selenourea
Formula:C H4 N2 Se
SMILES:[Se]=C(N)N
InChi:InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)
Definition date:2012-05-11
Last modified:2012-06-22
Identifier:selenourea
UDB
UDB
Name:(S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)ureido)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanamide
Formula:C21 H30 F2 N4 O4
SMILES:Fc1cc(cc(F)c1)NC(=O)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C
InChi:InChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1
Definition date:2011-10-19
Last modified:2012-06-22
Identifier:N-[(3,5-difluorophenyl)carbamoyl]-3-methyl-L-valyl-N~2~-(cyclopentylmethyl)-N-hydroxyglycinamide
UHF
UHF
Name:N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl)-N-hydroxyformamide
Formula:C19 H30 N4 O4
SMILES:O=C(Nc1ncc(cc1)C)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
InChi:InChI=1S/C19H30N4O4/c1-5-6-7-15(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-9-8-14(4)10-20-16/h8-10,12-13,15,17,27H,5-7,11H2,1-4H3,(H2,20,21,22,26)/t15-,17+/m1/s1
Definition date:2011-10-20
Last modified:2012-06-22
Identifier:1-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]-3-(5-methylpyridin-2-yl)urea
B50
B50
Name:4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
Formula:C29 H37 Cl N4 O3
SMILES:Clc1ccc(cc1)c3c(c2ccccc2)c(n(c3)CCC(O)CO)C(=O)NCCCN4CCN(CC4)C
InChi:InChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1
Definition date:2011-07-07
Last modified:2012-06-22
Identifier:4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
FAM
FAM
Name:ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLEX
Formula:C23 H38 F N8 O17 P3
SMILES:O=C(N)C(F)CCNC(=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/C23H38FN8O17P3/c1-23(2,17(35)21(37)28-6-4-13(33)27-5-3-11(24)19(26)36)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(34)22(47-12)32-10-31-14-18(25)29-9-30-20(14)32/h9-12,15-17,22,34-35H,3-8H2,1-2H3,(H2,26,36)(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)/t11-,12-,15-,16-,17+,22-/m1/s1
Definition date:1999-07-08
Last modified:2012-06-22
Identifier:(3R)-4-[(3-{[(3R)-4-amino-3-fluoro-4-oxobutyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
FHF
FHF
Name:N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl)-N-hydroxyformamide
Formula:C19 H28 F N3 O4
SMILES:O=C(Nc1ccccc1F)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
InChi:InChI=1S/C19H28FN3O4/c1-4-5-8-14(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-10-7-6-9-15(16)20/h6-7,9-10,12-14,17,27H,4-5,8,11H2,1-3H3,(H2,21,22,26)/t14-,17+/m1/s1
Definition date:2011-10-20
Last modified:2012-06-22
Identifier:1-(2-fluorophenyl)-3-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]urea
EFT
EFT
Name:(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
Formula:C16 H19 N3 O
SMILES:N#CC(c2nnc1cc(O)ccc12)CC3CCCCC3
InChi:InChI=1S/C16H19N3O/c17-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(20)9-15(14)18-19-16/h6-7,9,11-12,20H,1-5,8H2,(H,18,19)/t12-/m0/s1
Definition date:2012-04-09
Last modified:2012-06-22
Identifier:(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
EFU
EFU
Name:N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
Formula:C24 H23 N3 O2
SMILES:O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4ccccc4)C
InChi:InChI=1S/C24H23N3O2/c1-16-7-6-10-18(11-16)12-21-19-13-20(23(28)14-22(19)26-25-21)24(29)27(2)15-17-8-4-3-5-9-17/h3-11,13-14,28H,12,15H2,1-2H3,(H,25,26)
Definition date:2012-04-09
Last modified:2012-06-22
Identifier:N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
0S2
0S2
Name:5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
Formula:C22 H31 N O3 S
SMILES:O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
InChi:InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-
Definition date:2012-05-14
Last modified:2012-06-22
Identifier:5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
0S3
0S3
Name:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
Formula:C21 H30 N2 O3 S
SMILES:O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2
InChi:InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15-
Definition date:2012-05-14
Last modified:2012-06-22
Identifier:5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid
MDB
MDB
Name:(S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethyl)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide
Formula:C22 H34 N4 O5
SMILES:O=C(Nc1ccccc1OC)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C
InChi:InChI=1S/C22H34N4O5/c1-22(2,3)19(24-21(29)23-16-11-7-8-12-17(16)31-4)20(28)26(14-18(27)25-30)13-15-9-5-6-10-15/h7-8,11-12,15,19,30H,5-6,9-10,13-14H2,1-4H3,(H,25,27)(H2,23,24,29)/t19-/m1/s1
Definition date:2011-10-19
Last modified:2012-06-22
Identifier:N-[(2-methoxyphenyl)carbamoyl]-3-methyl-L-valyl-N~2~-(cyclopentylmethyl)-N-hydroxyglycinamide
3TB
3TB
Name:N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
Formula:C24 H38 N7 O7 P
SMILES:O=C(NC(C(=O)N)CCCNC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1)COP(=O)(O)O)/CCC2
InChi:InChI=1S/C24H38N7O7P/c25-19(12-15-6-2-1-3-7-15)23(34)30-17(14-38-39(35,36)37)13-16-8-4-9-18(16)22(33)31-20(21(26)32)10-5-11-29-24(27)28/h1-3,6-7,13,17-20H,4-5,8-12,14,25H2,(H2,26,32)(H,30,34)(H,31,33)(H4,27,28,29)(H2,35,36,37)/b16-13+/t17-,18-,19+,20+/m1/s1
Definition date:2011-08-23
Last modified:2012-06-22
Identifier:N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
MWL
MWL
Name:3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
Formula:C23 H21 N7
SMILES:n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c3ccncc3)c4)CC5
InChi:InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
Definition date:2012-05-03
Last modified:2012-06-22
Identifier:3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
AEK
AEK
Name:4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C18 H24 N6 O
SMILES:O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4
InChi:InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)
Definition date:2011-07-12
Last modified:2012-06-22
Identifier:4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
02I
02I
Name:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
Formula:C10 H12 N5 O6 P
SMILES:O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
InChi:InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
Definition date:2011-07-27
Last modified:2012-06-22
Identifier:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
03M
03M
Name:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
Formula:C20 H14 Cl F2 N3 O2
SMILES:Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
InChi:InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-
Definition date:2011-10-04
Last modified:2012-06-22
Identifier:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
O22
O22
Name:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
Formula:C15 H15 N5 O2
SMILES:O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N
InChi:InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)
Definition date:2012-04-17
Last modified:2012-06-22
Identifier:4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide
Y08
Y08
Name:(E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C22 H38 N2 O6
SMILES:O=C(N1CCCC(CNC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C)C1)C2CC2
InChi:InChI=1S/C22H38N2O6/c1-22(2,3)10-9-16(25)17(26)18(27)19(30-4)20(28)23-12-14-6-5-11-24(13-14)21(29)15-7-8-15/h9-10,14-19,25-27H,5-8,11-13H2,1-4H3,(H,23,28)/b10-9+/t14-,16+,17-,18+,19+/m0/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-{[(3S)-1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
Y10
Y10
Name:(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C21 H31 N O5
SMILES:O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-(2,3-dihydro-1H-inden-2-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
Y16
Y16
Name:(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
Formula:C14 H26 N2 O6
SMILES:O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1
Definition date:2010-11-15
Last modified:2012-06-17
Identifier:(2R,3R,4S,5R,6E)-N-(2-amino-2-oxoethyl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)

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