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0VJ
0VJ
Name:2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
Formula:C18 H14 O4
SMILES:O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
InChi:InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3
Definition date:2012-07-12
Last modified:2013-05-17
Release date:2013-05-22
Identifier:2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
0VM
0VM
Name:2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
Formula:C20 H12 F3 N5 O
SMILES:FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3
InChi:InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)
Definition date:2012-07-13
Last modified:2013-05-17
Release date:2013-05-22
Identifier:2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
0VN
0VN
Name:2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
Formula:C18 H18 N4
SMILES:N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
InChi:InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)
Definition date:2012-07-13
Last modified:2013-05-17
Release date:2013-05-22
Identifier:2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
15T
15T
Name:3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
Formula:C19 H23 N5 O
SMILES:N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
Definition date:2013-02-14
Last modified:2013-05-17
Release date:2013-05-22
Identifier:3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
17X
17X
Name:(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
Formula:C40 H42 N6 O2
SMILES:O=C(OCC(n2c3ccccc3nc2c1ccccc1)C4CCNCC4)C8CCN(c5nc7c(n5Cc6ccccc6)cccc7)CC8
InChi:InChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1
Definition date:2013-03-26
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
18F
18F
Name:1-benzyl-2-phenyl-1H-benzimidazole
Formula:C20 H16 N2
SMILES:n2c1ccccc1n(c2c3ccccc3)Cc4ccccc4
InChi:InChI=1S/C20H16N2/c1-3-9-16(10-4-1)15-22-19-14-8-7-13-18(19)21-20(22)17-11-5-2-6-12-17/h1-14H,15H2
Definition date:2013-03-26
Last modified:2013-05-17
Release date:2013-05-22
Identifier:1-benzyl-2-phenyl-1H-benzimidazole
5YI
5YI
Name:(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
Formula:C28 H44 O4 S
SMILES:OC3C(=CCO)C(O)CC(=CC=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3
InChi:InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13+/t19-,24-,25+,26+,27+/m0/s1
Definition date:2012-06-04
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
Q3C
Q3C
Name:quinoline-3-carboxylic acid
Formula:C10 H7 N O2
SMILES:O=C(O)c1cc2ccccc2nc1
InChi:InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
Definition date:2013-05-10
Last modified:2013-05-17
Release date:2013-05-22
Identifier:quinoline-3-carboxylic acid
BYZ
BYZ
Name:4-bromo-1H-pyrazole
Formula:C3 H3 Br N2
SMILES:Brc1cnnc1
InChi:InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
Definition date:2013-05-07
Last modified:2013-05-17
Release date:2013-05-22
Identifier:4-bromo-1H-pyrazole
C29
C29
Name:4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
Formula:C10 H11 N O3
SMILES:O=C(O)c2ccc1c(OCCN1C)c2
InChi:InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
Definition date:2013-04-25
Last modified:2013-05-17
Release date:2013-05-22
Identifier:4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
C5I
C5I
Name:3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
Formula:C15 H15 N7 O
SMILES:N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
InChi:InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
Definition date:2012-12-10
Last modified:2013-05-17
Release date:2013-05-22
Identifier:3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
BL2
BL2
Name:N-(tert-butoxycarbonyl)-L-leucine
Formula:C11 H21 N O4
SMILES:O=C(OC(C)(C)C)NC(C(=O)O)CC(C)C
InChi:InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
Definition date:2012-05-31
Last modified:2013-05-17
Release date:2013-05-22
Identifier:N-(tert-butoxycarbonyl)-L-leucine
DZY
DZY
Name:(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
Formula:C7 H9 N O2 S
SMILES:O=C(O)Cc1nc(sc1C)C
InChi:InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)
Definition date:2013-05-10
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
E35
E35
Name:ethyl 3,5-dihydroxybenzoate
Formula:C9 H10 O4
SMILES:O=C(OCC)c1cc(O)cc(O)c1
InChi:InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
Definition date:2013-02-13
Last modified:2013-05-17
Release date:2013-05-22
Identifier:ethyl 3,5-dihydroxybenzoate
4KE
4KE
Name:(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
Formula:C16 H16 O7
SMILES:O=C(O)C2=CC(O)C(O)C(OC(=O)C=Cc1ccc(O)cc1)C2
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1
Definition date:2013-04-30
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
1J5
1J5
Name:trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Formula:C17 H19 N5 O
SMILES:N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
Definition date:2013-02-14
Last modified:2013-05-17
Release date:2013-05-22
Identifier:trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
1J6
1J6
Name:(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
Formula:C18 H21 N5 O
SMILES:N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChi:InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
Definition date:2013-02-14
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
1M0
1M0
Name:1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
Formula:C38 H32 N4 O
SMILES:n2c1ccccc1n(c2c6ccc(OCC(n4c5ccccc5nc4c3ccccc3)CC=C)cc6)Cc7ccccc7
InChi:InChI=1S/C38H32N4O/c1-2-13-31(42-36-21-12-10-19-34(36)40-38(42)29-16-7-4-8-17-29)27-43-32-24-22-30(23-25-32)37-39-33-18-9-11-20-35(33)41(37)26-28-14-5-3-6-15-28/h2-12,14-25,31H,1,13,26-27H2/t31-/m1/s1
Definition date:2013-03-26
Last modified:2013-05-17
Release date:2013-05-22
Identifier:1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
1M1
1M1
Name:(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
Formula:C19 H14 N4
SMILES:n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5
InChi:InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1
Definition date:2013-03-26
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
1BX
1BX
Name:1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
Formula:C13 H13 N O3
SMILES:O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
InChi:InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
Definition date:2012-11-29
Last modified:2013-05-17
Release date:2013-05-22
Identifier:1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
1BZ
1BZ
Name:6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
Formula:C13 H13 N O2
SMILES:O=C1C=C(C=C(N1O)Cc2ccccc2)C
InChi:InChI=1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
Definition date:2012-11-29
Last modified:2013-05-17
Release date:2013-05-22
Identifier:6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
ZVY
ZVY
Name:2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid
Formula:C25 H24 N4 O3
SMILES:O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(c3ncccc3)CC4
InChi:InChI=1S/C25H24N4O3/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-25(30)31)15-21(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)
Definition date:2013-03-22
Last modified:2013-05-10
Release date:2013-05-15
Identifier:[(4'-cyano-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}biphenyl-4-yl)oxy]acetic acid
L39
L39
Name:(3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione
Formula:C27 H41 I O3
SMILES:ICC(C)CCC(=O)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C
InChi:InChI=1S/C27H41IO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1
Definition date:2012-05-22
Last modified:2013-05-10
Release date:2013-05-15
Identifier:(3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione
L52
L52
Name:N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
Formula:C20 H17 N3 O3
SMILES:O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2
InChi:InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
L58
L58
Name:4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
Formula:C17 H17 Br N2 O4
SMILES:Brc2ccc(c1ccc(C(=O)NC(C(=O)NO)C(O)C)cc1)cc2
InChi:InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
Definition date:2012-07-13
Last modified:2013-05-10
Release date:2013-05-15
Identifier:4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide

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