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5OU
5OU
Name:3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
Formula:C14 H13 Cl N4 O2
SMILES:CCn1cnc2N(Cc3ccc(Cl)cc3)C(=O)NC(=O)c12
InChi:InChI=1S/C14H13ClN4O2/c1-2-18-8-16-12-11(18)13(20)17-14(21)19(12)7-9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3,(H,17,20,21)
Definition date:2015-10-30
Last modified:2016-01-15
Release date:2016-01-20
Identifier:3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
4D3
4D3
Name:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
Formula:C11 H8 F N O2
SMILES:COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
InChi:InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+
Definition date:2015-03-02
Last modified:2016-01-15
Release date:2016-01-20
Identifier:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
4EG
4EG
Name:methyl (2Z)-3-cyano-3-phenylprop-2-enoate
Formula:C11 H9 N O2
SMILES:COC(=O)[C@H]=C(C#N)c1ccccc1
InChi:InChI=1S/C11H9NO2/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
Definition date:2015-03-09
Last modified:2016-01-15
Release date:2016-01-20
Identifier:methyl (2Z)-3-cyano-3-phenylprop-2-enoate
G51
G51
Name:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C24 H23 F3 N4 O3
SMILES:O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
InChi:InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G59
G59
Name:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C23 H25 F N4 O
SMILES:O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
InChi:InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G7A
G7A
Name:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Formula:C16 H16 F3 N3 O2
SMILES:O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChi:InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
HHD
HHD
Name:(3S)-3-HYDROXYHEPTANEDIOIC ACID
Formula:C7 H12 O5
SMILES:O=C(O)CC(O)CCCC(=O)O
InChi:InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
Definition date:2014-10-22
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(3S)-3-hydroxyheptanedioic acid
URY
URY
Name:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Formula:C22 H23 N5 O2
SMILES:C(O)(=O)CCNc3nc(nc(N2CCc1ccccc1CC2)c3)c4ncccc4
InChi:InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
Definition date:2015-12-04
Last modified:2016-01-12
Release date:2016-01-13
Identifier:N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine
VAO
VAO
Name:2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C13 H8 N2 O3
SMILES:OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N
InChi:InChI=1S/C13H8N2O3/c14-7-8-1-2-12(16)10(5-8)11-6-9(13(17)18)3-4-15-11/h1-6,16H,(H,17,18)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
3ZU
3ZU
Name:(2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3H-indol-3-one
Formula:C15 H12 N2 O3
SMILES:[O-][N+]=2c1ccc(OC)cc1C(=O)C=2c3ccc(N)cc3
InChi:InChI=1S/C15H12N2O3/c1-20-11-6-7-13-12(8-11)15(18)14(17(13)19)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3
Definition date:2014-12-19
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(4-aminophenyl)-5-methoxy-3H-indol-3-one 1-oxide
3ZV
3ZV
Name:5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
Formula:C16 H13 N O3
SMILES:O=C1c3cc(OC)ccc3N=C1c2ccc(OC)cc2
InChi:InChI=1S/C16H13NO3/c1-19-11-5-3-10(4-6-11)15-16(18)13-9-12(20-2)7-8-14(13)17-15/h3-9H,1-2H3
Definition date:2014-12-19
Last modified:2016-01-08
Release date:2016-01-13
Identifier:5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
Y80
Y80
Name:4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:C24 H20 N2 O3
SMILES:O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@H]c4ccc(cc4)OC
InChi:InChI=1S/C24H20N2O3/c1-29-19-13-11-17(12-14-19)15-20(18-7-3-2-4-8-18)24(28)26-16-23(27)25-21-9-5-6-10-22(21)26/h2-15H,16H2,1H3,(H,25,27)/b20-15+
Definition date:2015-03-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Y81
Y81
Name:4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:C20 H15 N3 O2
SMILES:O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4
InChi:InChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
Definition date:2015-03-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
41V
41V
Name:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
Formula:C26 H44 O3
SMILES:OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24-,26-/m1/s1
Definition date:2015-01-20
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
44J
44J
Name:N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C21 H31 N9 O6 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CC(n3c4ncnc(N)c4nc3)C(O)C5O
InChi:InChI=1S/C21H31N9O6S2/c22-19-16-20(24-8-23-19)30(9-25-16)12-5-10(17(32)18(12)33)6-26-38(35,36)29-14(31)4-2-1-3-13-15-11(7-37-13)27-21(34)28-15/h8-13,15,17-18,26,32-33H,1-7H2,(H,29,31)(H2,22,23,24)(H2,27,28,34)/t10-,11+,12-,13+,15+,17+,18-/m1/s1
Definition date:2015-02-04
Last modified:2016-01-08
Release date:2016-01-13
Identifier:N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
KCH
KCH
Name:2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C12 H10 N2 O3
SMILES:Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C12H10N2O3/c13-8-1-2-11(15)9(6-8)10-5-7(12(16)17)3-4-14-10/h1-6,15H,13H2,(H,16,17)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
7WH
7WH
Name:2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
Formula:C15 H14 N2 O5
SMILES:COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C15H14N2O5/c1-22-8-14(19)17-10-2-3-13(18)11(7-10)12-6-9(15(20)21)4-5-16-12/h2-7,18H,8H2,1H3,(H,17,19)(H,20,21)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
53F
53F
Name:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
Formula:C29 H41 N3 O9 S
SMILES:Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(OC2CCOC3C2C(O)CO3)=O)Cc4ccc(OC)cc4
InChi:InChI=1S/C29H41N3O9S/c1-18(2)15-32(42(36,37)22-10-6-20(30)7-11-22)16-24(33)23(14-19-4-8-21(38-3)9-5-19)31-29(35)41-26-12-13-39-28-27(26)25(34)17-40-28/h4-11,18,23-28,33-34H,12-17,30H2,1-3H3,(H,31,35)/t23-,24+,25-,26-,27-,28-/m0/s1
Definition date:2015-07-21
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
55K
55K
Name:1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
Formula:C20 H22 N2 O5 S
SMILES:C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
InChi:InChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
Definition date:2015-07-29
Last modified:2016-01-08
Release date:2016-01-13
Identifier:1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
57R
57R
Name:(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:C19 H26 N4 O4
SMILES:OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)Cc2ccc(cc2)OC)C
InChi:InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m0/s1
Definition date:2015-08-12
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
59H
59H
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
Formula:C20 H25 N5 O6 S
SMILES:N(C(C1NC(C(O)=O)C(C)(C)S1)C=O)C(C(NC(N2C(NCC2)=O)=O)c3ccccc3)=O
InChi:InChI=1S/C20H25N5O6S/c1-20(2)14(17(28)29)24-16(32-20)12(10-26)22-15(27)13(11-6-4-3-5-7-11)23-19(31)25-9-8-21-18(25)30/h3-7,10,12-14,16,24H,8-9H2,1-2H3,(H,21,30)(H,22,27)(H,23,31)(H,28,29)/t12-,13-,14+,16-/m1/s1
Definition date:2015-08-27
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
59J
59J
Name:(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C23 H27 N5 O9 S
SMILES:c1(ccc(cc1)O)C(NC(=O)N2CCN(C(C2=O)=O)CC)C(=O)NC(C3SCC(C(=N3)C(O)=O)C)C(=O)O
InChi:InChI=1S/C23H27N5O9S/c1-3-27-8-9-28(20(32)19(27)31)23(37)26-15(12-4-6-13(29)7-5-12)17(30)24-16(22(35)36)18-25-14(21(33)34)11(2)10-38-18/h4-7,11,15-16,18,29H,3,8-10H2,1-2H3,(H,24,30)(H,26,37)(H,33,34)(H,35,36)/t11-,15+,16-,18+/m0/s1
Definition date:2015-08-27
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
5DF
5DF
Name:4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
Formula:C18 H16 N2 O3 S
SMILES:c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O)(=O)C
InChi:InChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)
Definition date:2015-09-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
35M
35M
Name:2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
Formula:C19 H14 N2 O5
SMILES:OC(=O)c1ccnc(c1)c2cc(NC(=O)c3ccc(O)cc3)ccc2O
InChi:InChI=1S/C19H14N2O5/c22-14-4-1-11(2-5-14)18(24)21-13-3-6-17(23)15(10-13)16-9-12(19(25)26)7-8-20-16/h1-10,22-23H,(H,21,24)(H,25,26)
Definition date:2015-07-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
7HN
7HN
Name:3,4-DIHYDROXY-2-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]BENZOIC ACID
Formula:C14 H7 F5 O4
SMILES:O=C(O)c1ccc(O)c(O)c1Cc2c(F)c(F)c(F)c(F)c2F
InChi:InChI=1S/C14H7F5O4/c15-8-6(9(16)11(18)12(19)10(8)17)3-5-4(14(22)23)1-2-7(20)13(5)21/h1-2,20-21H,3H2,(H,22,23)
Definition date:2014-09-18
Last modified:2016-01-08
Release date:2016-01-13
Identifier:3,4-dihydroxy-2-(pentafluorobenzyl)benzoic acid

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