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97N
97N
Name:(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
Formula:C19 H36 O4
SMILES:CCCCCCC=C/CCCCCCCC(=O)OCC(O)CO
InChi:InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1
Definition date:2015-08-21
Last modified:2016-08-12
Release date:2016-08-17
Identifier:(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
YMX
YMX
Name:Entrectinib
Formula:C31 H34 F2 N6 O2
SMILES:c6c4N=NC(=NC(=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(Cc5cc(F)cc(F)c5)c6
InChi:InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
Definition date:2016-08-01
Last modified:2016-08-05
Release date:2016-04-06
Identifier:N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide
A4Z
A4Z
Name:2-(4-butoxyphenyl)-N-hydroxyacetamide
Formula:C12 H17 N O3
SMILES:C(C(=O)NO)c1ccc(cc1)OCCCC
InChi:InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
Definition date:2015-06-02
Last modified:2016-08-05
Release date:2016-08-10
Identifier:2-(4-butoxyphenyl)-N-hydroxyacetamide
N7E
N7E
Name:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
Formula:C15 H31 N2 O8 P
SMILES:OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)NCCCCCOC)(C)C
InChi:InChI=1S/C15H31N2O8P/c1-15(2,11-25-26(21,22)23)13(19)14(20)17-9-7-12(18)16-8-5-4-6-10-24-3/h13,19H,4-11H2,1-3H3,(H,16,18)(H,17,20)(H2,21,22,23)/t13-/m0/s1
Definition date:2016-04-25
Last modified:2016-08-05
Release date:2016-08-10
Identifier:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
3V9
3V9
Name:N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:C17 H25 N2 O9 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
InChi:InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1
Definition date:2014-11-12
Last modified:2016-08-05
Release date:2016-08-10
Identifier:N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
4Z1
4Z1
Name:[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
Formula:C8 H6 Cl2 N2 O3
SMILES:c1c(cc(c(NNC(C(=O)O)=O)c1)Cl)Cl
InChi:InChI=1S/C8H6Cl2N2O3/c9-4-1-2-6(5(10)3-4)11-12-7(13)8(14)15/h1-3,11H,(H,12,13)(H,14,15)
Definition date:2015-06-29
Last modified:2016-08-05
Release date:2016-08-10
Identifier:[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
4Z3
4Z3
Name:(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
Formula:C8 H7 Br N2 O2
SMILES:c1cc(c(NC([C@H]=NO)=O)cc1)Br
InChi:InChI=1S/C8H7BrN2O2/c9-6-3-1-2-4-7(6)11-8(12)5-10-13/h1-5,13H,(H,11,12)/b10-5+
Definition date:2015-06-29
Last modified:2016-08-05
Release date:2016-08-10
Identifier:(2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
4Z4
4Z4
Name:2,4-dichloro-5-fluorobenzoic acid
Formula:C7 H3 Cl2 F O2
SMILES:c1c(c(C(=O)O)cc(c1Cl)F)Cl
InChi:InChI=1S/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
Definition date:2015-06-29
Last modified:2016-08-05
Release date:2016-08-10
Identifier:2,4-dichloro-5-fluorobenzoic acid
4Z9
4Z9
Name:(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
Formula:C11 H11 N O3
SMILES:c12c(c(CC(C(=O)O)O)cn1)cccc2
InChi:InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
Definition date:2015-06-30
Last modified:2016-08-05
Release date:2016-08-10
Identifier:(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
4ZA
4ZA
Name:6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Formula:C7 H5 N O2 S
SMILES:c12nc(C(O)=O)cc1ccs2
InChi:InChI=1S/C7H5NO2S/c9-7(10)5-3-4-1-2-11-6(4)8-5/h1-3,8H,(H,9,10)
Definition date:2015-06-30
Last modified:2016-08-05
Release date:2016-08-10
Identifier:6H-thieno[2,3-b]pyrrole-5-carboxylic acid
4ZC
4ZC
Name:5-chloro-2-hydroxybenzonitrile
Formula:C7 H4 Cl N O
SMILES:Oc1c(cc(cc1)Cl)C#N
InChi:InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
Definition date:2015-07-01
Last modified:2016-08-05
Release date:2016-08-10
Identifier:5-chloro-2-hydroxybenzonitrile
4ZD
4ZD
Name:(2E)-3-(phenylsulfanyl)prop-2-enoic acid
Formula:C9 H8 O2 S
SMILES:c1ccc(S[C@H]=CC(=O)O)cc1
InChi:InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)
Definition date:2015-07-01
Last modified:2016-08-05
Release date:2016-08-10
Identifier:(2E)-3-(phenylsulfanyl)prop-2-enoic acid
4ZF
4ZF
Name:(5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid
Formula:C12 H9 N3 O2
SMILES:C=2C(c1c(cccc1)N=2)=C3/C=C(C(=O)O)NN3
InChi:InChI=1S/C12H9N3O2/c16-12(17)11-5-10(14-15-11)8-6-13-9-4-2-1-3-7(8)9/h1-6,14-15H,(H,16,17)/b10-8-
Definition date:2015-07-01
Last modified:2016-08-05
Release date:2016-08-10
Identifier:(5E)-5-(3H-indol-3-ylidene)-2,5-dihydro-1H-pyrazole-3-carboxylic acid
4ZU
4ZU
Name:6-bromanyl-1H-indole-2-carboxylic acid
Formula:C9 H6 Br N O2
SMILES:OC(=O)c1[nH]c2cc(Br)ccc2c1
InChi:InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
Definition date:2015-07-02
Last modified:2016-08-05
Release date:2016-08-10
Identifier:6-bromanyl-1H-indole-2-carboxylic acid
4ZV
4ZV
Name:1H-indole-5-carboxylic acid
Formula:C9 H7 N O2
SMILES:OC(=O)c1ccc2[nH]ccc2c1
InChi:InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)
Definition date:2015-07-02
Last modified:2016-08-05
Release date:2016-08-10
Identifier:1H-indole-5-carboxylic acid
50C
50C
Name:3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
Formula:C10 H10 F N3
SMILES:c2c(ccc(c1c(C)c(N)nn1)c2)F
InChi:InChI=1S/C10H10FN3/c1-6-9(13-14-10(6)12)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
Definition date:2015-07-06
Last modified:2016-08-05
Release date:2016-08-10
Identifier:3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
52F
52F
Name:3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
Formula:C11 H10 N2 O3
SMILES:c2ccc1NC(=O)C(CCC(O)=O)=Nc1c2
InChi:InChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)
Definition date:2015-07-15
Last modified:2016-08-05
Release date:2016-08-10
Identifier:3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
55L
55L
Name:(R)-4-(((S)-1-(((S)-1-amino-4-carboxy-1-oxobutan-2-yl)amino)-4-carboxy-1-oxobutan-2-yl)amino)-3-((3-(3'-chloro-[1,1'-biphenyl]-4-yl)isoxazol-5-yl)methyl)-4-oxobutanoate
Formula:C30 H31 Cl N4 O10
SMILES:O=C(O)CCC(C(=O)N)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1onc(c1)c2ccc(cc2)c3cccc(c3)Cl)CC(O)=O
InChi:InChI=1S/C30H31ClN4O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(45-35-24)13-19(14-27(40)41)29(43)34-23(9-11-26(38)39)30(44)33-22(28(32)42)8-10-25(36)37/h1-7,12,15,19,22-23H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,36,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
Definition date:2015-07-29
Last modified:2016-08-05
Release date:2016-08-10
Identifier:N-[(2R)-3-carboxy-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
5B6
5B6
Name:[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Formula:C19 H19 N4 O6 P
SMILES:OP(OCc1cnc(c(c1CN=Cc2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
InChi:InChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+
Definition date:2015-09-01
Last modified:2016-08-05
Release date:2016-08-10
Identifier:[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
5DB
5DB
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one
Formula:C11 H17 N2 O8 P
SMILES:P(O)(O)(OCC1OC(CC1O)N2C(N=C(C(=C2)C)OC)=O)=O
InChi:InChI=1S/C11H17N2O8P/c1-6-4-13(11(15)12-10(6)19-2)9-3-7(14)8(21-9)5-20-22(16,17)18/h4,7-9,14H,3,5H2,1-2H3,(H2,16,17,18)/t7-,8+,9+/m0/s1
Definition date:2015-09-08
Last modified:2016-08-05
Release date:2016-08-10
Identifier:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one
5EJ
5EJ
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one
Formula:C12 H19 N2 O8 P
SMILES:C(OC=1C(=CN(C(=O)N=1)C2CC(C(COP(=O)(O)O)O2)O)C)C
InChi:InChI=1S/C12H19N2O8P/c1-3-20-11-7(2)5-14(12(16)13-11)10-4-8(15)9(22-10)6-21-23(17,18)19/h5,8-10,15H,3-4,6H2,1-2H3,(H2,17,18,19)/t8-,9+,10+/m0/s1
Definition date:2015-09-16
Last modified:2016-08-05
Release date:2016-08-10
Identifier:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-ethoxy-5-methylpyrimidin-2(1H)-one
6CY
6CY
Name:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
Formula:C28 H24 N6 O3
SMILES:C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5
InChi:InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
Definition date:2016-03-15
Last modified:2016-08-05
Release date:2016-08-10
Identifier:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
6DC
6DC
Name:N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
Formula:C19 H19 N5 O3 S
SMILES:CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O
InChi:InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3
Definition date:2016-03-17
Last modified:2016-08-05
Release date:2016-08-10
Identifier:N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
6KA
6KA
Name:N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
Formula:C18 H17 Cl F N7 S
SMILES:c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(C)n3ccc(n3)C)nn4)Cl
InChi:InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1
Definition date:2016-04-21
Last modified:2016-08-05
Release date:2016-08-10
Identifier:N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
6MB
6MB
Name:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
Formula:C18 H18 N8 O4 S
SMILES:c12nc(cnc1N=C(NC2=O)N)CNc3ccc(cc3)S(Nc4onc(c4C)C)(=O)=O
InChi:InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
Definition date:2016-05-05
Last modified:2016-08-05
Release date:2016-08-10
Identifier:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

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