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97M

97M
Name:	(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
Formula:	C19 H36 O4
SMILES:	CCCCCC[C@H]=[C@H]CCCCCCCC(=O)OCC(CO)O
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-/m1/s1
Definition date:	2015-08-21
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

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

CC6

CC6
Name:	3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
Formula:	C15 H10 O6
SMILES:	OC=2C(=O)c1c(O)cc(cc1OC=2c3ccccc3O)O
InChi:	InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
Definition date:	2016-04-16
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one

R3Z

R3Z
Name:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H12 N2 O5 S
SMILES:	c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
InChi:	InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1
Definition date:	2016-02-04
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

6Q4

6Q4
Name:	N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
Formula:	C28 H38 F3 N7 O2
SMILES:	c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
InChi:	InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1
Definition date:	2016-05-20
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

6VT

6VT
Name:	6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-carboxylic acid
Formula:	C19 H16 Cl N O3
SMILES:	OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4(O)CCC4
InChi:	InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
Definition date:	2016-07-06
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-carboxylic acid

6X9

6X9
Name:	6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C11 H12 N4 O
SMILES:	CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O
InChi:	InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3
Definition date:	2016-07-12
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6YD

6YD
Name:	~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
Formula:	C15 H15 N7 O2
SMILES:	Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cn(C)nc3C(N)=O
InChi:	InChI=1S/C15H15N7O2/c1-21-7-9(6-17-21)10-4-3-5-11(18-10)15(24)19-12-8-22(2)20-13(12)14(16)23/h3-8H,1-2H3,(H2,16,23)(H,19,24)
Definition date:	2016-07-26
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

6YE

6YE
Name:	~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C16 H19 N9 O2
SMILES:	Cn1cc(NC(=O)c2cnn3ccc(nc23)N4CCNCC4)c(n1)C(N)=O
InChi:	InChI=1S/C16H19N9O2/c1-23-9-11(13(22-23)14(17)26)20-16(27)10-8-19-25-5-2-12(21-15(10)25)24-6-3-18-4-7-24/h2,5,8-9,18H,3-4,6-7H2,1H3,(H2,17,26)(H,20,27)
Definition date:	2016-07-26
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

6YL

6YL
Name:	2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide
Formula:	C21 H24 F N5 O2
SMILES:	C[CH](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
InChi:	InChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1
Definition date:	2016-07-26
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide

5U5

5U5
Name:	3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
Formula:	C29 H28 N4 O2
SMILES:	CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1
InChi:	InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
Definition date:	2015-12-02
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide

AU6

AU6
Name:	3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
Formula:	C15 H14 N2 O3
SMILES:	OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O
InChi:	InChI=1S/C15H14N2O3/c1-10-5-7-12(8-6-10)16-15(20)17-13-4-2-3-11(9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)
Definition date:	2016-02-17
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid

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

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

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

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

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

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

6MW

6MW
Name:	(2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid
Formula:	C9 H10 N2 O2 S
SMILES:	c1c(ccnc1)C2SCC(C(O)=O)N2
InChi:	InChI=1S/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-4,7-8,11H,5H2,(H,12,13)/t7-,8+/m1/s1
Definition date:	2016-05-09
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid

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