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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
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
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
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
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
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
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
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
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)
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
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
0U4
0U4
Name:N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Formula:C42 H53 N5 O5 S
SMILES:O=S(=O)(N(c2cc(C(=O)NC(c1ccccc1)C)cc(c2)C(=O)NC(Cc3ccccc3)C(O)CNCCC5CCN(Cc4ccccc4)CC5)C)C
InChi:InChI=1S/C42H53N5O5S/c1-31(35-17-11-6-12-18-35)44-41(49)36-26-37(28-38(27-36)46(2)53(3,51)52)42(50)45-39(25-33-13-7-4-8-14-33)40(48)29-43-22-19-32-20-23-47(24-21-32)30-34-15-9-5-10-16-34/h4-18,26-28,31-32,39-40,43,48H,19-25,29-30H2,1-3H3,(H,44,49)(H,45,50)/t31-,39+,40-/m1/s1
Definition date:2012-06-13
Last modified:2013-05-24
Release date:2013-05-29
Identifier:N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
1N4
1N4
Name:(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid
Formula:C8 H13 N3 O3
SMILES:O=C(O)C(c1c(cnn1O)CCC)N
InChi:InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1
Definition date:2013-04-03
Last modified:2013-05-24
Release date:2013-05-29
Identifier:(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid
1P7
1P7
Name:6-chloro-2,3-dihydro-1H-isoindol-1-one
Formula:C8 H6 Cl N O
SMILES:Clc1cc2C(=O)NCc2cc1
InChi:InChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)
Definition date:2013-04-19
Last modified:2013-05-24
Release date:2013-05-29
Identifier:6-chloro-2,3-dihydro-1H-isoindol-1-one
1P8
1P8
Name:6-bromo-1,3-dihydro-2H-indol-2-one
Formula:C8 H6 Br N O
SMILES:Brc1ccc2c(c1)NC(=O)C2
InChi:InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
Definition date:2013-04-19
Last modified:2013-05-24
Release date:2013-05-29
Identifier:6-bromo-1,3-dihydro-2H-indol-2-one
1P9
1P9
Name:(3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid
Formula:C22 H22 Br N3 O4
SMILES:O=C(O)CC(N2c1ccccc1N(C2=O)Cc4cc(Br)cc3NC(=O)Cc34)CCC
InChi:InChI=1S/C22H22BrN3O4/c1-2-5-15(10-21(28)29)26-19-7-4-3-6-18(19)25(22(26)30)12-13-8-14(23)9-17-16(13)11-20(27)24-17/h3-4,6-9,15H,2,5,10-12H2,1H3,(H,24,27)(H,28,29)/t15-/m0/s1
Definition date:2013-04-19
Last modified:2013-05-24
Release date:2013-05-29
Identifier:(3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid
1R5
1R5
Name:7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
Formula:C15 H10 F N O2
SMILES:Fc3ccc(c1ccc2c(c1)NC(=O)C(O)=C2)cc3
InChi:InChI=1S/C15H10FNO2/c16-12-5-3-9(4-6-12)10-1-2-11-8-14(18)15(19)17-13(11)7-10/h1-8,18H,(H,17,19)
Definition date:2013-05-03
Last modified:2013-05-24
Release date:2013-05-29
Identifier:7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
1RN
1RN
Name:(E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
Formula:C12 H16 N3 O10 P S
SMILES:O=C(O)C/N=C/C=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C12H16N3O10PS/c16-7(17)2-13-1-5-3-15(12(27)14-10(5)20)11-9(19)8(18)6(25-11)4-24-26(21,22)23/h1,3,6,8-9,11,18-19H,2,4H2,(H,16,17)(H,14,20,27)(H2,21,22,23)/b13-1+/t6-,8-,9+,11-/m1/s1
Definition date:2013-05-09
Last modified:2013-05-24
Release date:2013-05-29
Identifier:(E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
1RS
1RS
Name:1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Formula:C13 H15 N5
SMILES:n4c1nccc1c2c(ncn2C3CCNCC3)c4
InChi:InChI=1S/C13H15N5/c1-4-14-5-2-9(1)18-8-17-11-7-16-13-10(12(11)18)3-6-15-13/h3,6-9,14H,1-2,4-5H2,(H,15,16)
Definition date:2013-05-23
Last modified:2013-05-24
Release date:2013-05-29
Identifier:1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
1RT
1RT
Name:4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
Formula:C5 H5 N3 O3
SMILES:O=C1N=C(N)C(C(=O)O)=CN1
InChi:InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
Definition date:2013-05-10
Last modified:2013-05-24
Release date:2013-05-29
Identifier:4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
0WF
0WF
Name:1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C21 H25 N5 O2
SMILES:O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc4)C5)C
InChi:InChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
Definition date:2012-07-23
Last modified:2013-05-24
Release date:2013-05-29
Identifier:1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
0WL
0WL
Name:1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C19 H23 N7 O
SMILES:O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(c4ncccn4)C5)C
InChi:InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
Definition date:2012-07-25
Last modified:2013-05-24
Release date:2013-05-29
Identifier:1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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