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FJ6
FJ6
Name:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:C23 H24 N2 O5
SMILES:O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(OC)cc3)C4CC4
InChi:InChI=1S/C23H24N2O5/c1-12(2)16-10-17(19(27)11-18(16)26)21-20(13-6-8-15(29-3)9-7-13)23(30-25-21)24-22(28)14-4-5-14/h6-12,14,26-27H,4-5H2,1-3H3,(H,24,28)
Definition date:2013-08-19
Last modified:2014-07-25
Release date:2014-07-30
Identifier:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
2AW
2AW
Name:6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Formula:C14 H23 N O9 S
SMILES:O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
InChi:InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
Definition date:2013-09-16
Last modified:2014-07-25
Release date:2014-07-30
Identifier:6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
25N
25N
Name:(3,5-di-tert-butylphenyl)boronic acid
Formula:C14 H23 B O2
SMILES:OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChi:InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3
Definition date:2013-08-06
Last modified:2014-07-25
Release date:2014-07-30
Identifier:(3,5-di-tert-butylphenyl)boronic acid
KH4
KH4
Name:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
Formula:C15 H25 N4 O8 P S
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
InChi:InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
Definition date:2014-04-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
2TO
2TO
Name:2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Formula:C22 H20 F6 N6 O3 S
SMILES:O=S(=O)(c1ccc(nc1)N)N4CCN(c2ncc(cc2c3cccnc3)C(O)(C(F)(F)F)C(F)(F)F)CC4
InChi:InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16/h1-5,10-13,35H,6-9H2,(H2,29,31)
Definition date:2014-01-30
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
3X2
3X2
Name:2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Formula:C17 H12 Cl N3 O2 S
SMILES:O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
InChi:InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
3XS
3XS
Name:2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
Formula:C18 H15 N3 O3 S
SMILES:O=C(O)c3c(/C=N/Nc1nc(cs1)c2cccc(OC)c2)cccc3
InChi:InChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
5BF
5BF
Name:(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
Formula:C36 H37 N3 O6
SMILES:O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
InChi:InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1
Definition date:2014-04-15
Last modified:2014-07-18
Release date:2014-07-23
Identifier:(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
A8T
A8T
Name:2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
Formula:C27 H29 N5 O
SMILES:n1cc(ccc1N5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(C)C
InChi:InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
Definition date:2014-06-19
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
B3B
B3B
Name:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
Formula:C17 H13 N3 O S
SMILES:O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
InChi:InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
35V
35V
Name:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
Formula:C19 H25 N O5 S
SMILES:O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChi:InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
Definition date:2014-06-23
Last modified:2014-07-18
Release date:2014-07-23
Identifier:4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
37Y
37Y
Name:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
Formula:C31 H48 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:InChI=1S/C31H48N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1
Definition date:2014-07-07
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
38N
38N
Name:N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
Formula:C31 H48 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:InChI=1S/C31H48N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+/m1/s1
Definition date:2014-07-08
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
38T
38T
Name:5-methyluridine
Formula:C10 H14 N2 O6
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)CO
InChi:InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
Definition date:2014-07-08
Last modified:2014-07-18
Release date:2014-07-23
Identifier:5-methyluridine
38X
38X
Name:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
Formula:C37 H46 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
InChi:InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
38Z
38Z
Name:(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Formula:C33 H33 N9 O2
SMILES:O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7
InChi:InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
390
390
Name:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Formula:C24 H20 Cl2 F N5 O2
SMILES:Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
InChi:InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
39Q
39Q
Name:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
Formula:C31 H42 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)Cc1ccccc1)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:InChI=1S/C31H42N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,36H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1
Definition date:2014-07-10
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
39V
39V
Name:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
Formula:C37 H40 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
InChi:InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:2014-07-13
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
S2T
S2T
Name:(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid
Formula:C10 H9 Cl O4
SMILES:Clc1ccccc1C(OC(=O)C)C(=O)O
InChi:InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)/t9-/m0/s1
Definition date:2014-01-23
Last modified:2014-07-18
Release date:2014-07-23
Identifier:(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid
SG8
SG8
Name:3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
Formula:C28 H26 Cl F2 N3 O S
SMILES:Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(NC)CC3)Cc5cccc(c4ccncc4)c5
InChi:InChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3/t20-,21-
Definition date:2014-06-19
Last modified:2014-07-18
Release date:2014-07-23
Identifier:3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
953
953
Name:5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
Formula:C16 H11 Cl F3 N5 O
SMILES:FC(F)(F)c3ccc(Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3
InChi:InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
Definition date:2014-04-30
Last modified:2014-07-18
Release date:2014-07-23
Identifier:5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
1JN
1JN
Name:1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole
Formula:C19 H20 N2 O
SMILES:n3c1c(cc2c(c1)CCC2)n(c3)Cc4ccc(OC)c(c4)C
InChi:InChI=1S/C19H20N2O/c1-13-8-14(6-7-19(13)22-2)11-21-12-20-17-9-15-4-3-5-16(15)10-18(17)21/h6-10,12H,3-5,11H2,1-2H3
Definition date:2013-02-18
Last modified:2014-07-18
Release date:2014-07-23
Identifier:1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole
1JT
1JT
Name:1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
Formula:C20 H22 N2 O
SMILES:n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C
InChi:InChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3
Definition date:2013-02-21
Last modified:2014-07-18
Release date:2014-07-23
Identifier:1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
1JU
1JU
Name:1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
Formula:C19 H18 N2 O2
SMILES:O1c2ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5
InChi:InChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2
Definition date:2013-02-21
Last modified:2014-07-18
Release date:2014-07-23
Identifier:1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

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