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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

S16

S16
Name:	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid
Formula:	C14 H11 Cl N2 O3
SMILES:	OC(c1cc(ccc1)NC(Nc2ccc(Cl)cc2)=O)=O
InChi:	InChI=1S/C14H11ClN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
Definition date:	2016-02-18
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	3-{[(4-chlorophenyl)carbamoyl]amino}benzoic acid

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

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

6V7

6V7
Name:	[(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid
Formula:	C21 H28 B N3 O5
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O
InChi:	InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1
Definition date:	2016-07-01
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	[(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid

6V8

6V8
Name:	[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid
Formula:	C14 H19 B Cl2 N2 O4
SMILES:	CC(C)C[CH](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChi:	InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
Definition date:	2016-07-01
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid

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

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

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

XOK

XOK
Name:	(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid
Formula:	C14 H28 N2 O3 S
SMILES:	CC[CH](S)CCCCC(=O)NCCCC[CH](N)C(O)=O
InChi:	InChI=1S/C14H28N2O3S/c1-2-11(20)7-3-4-9-13(17)16-10-6-5-8-12(15)14(18)19/h11-12,20H,2-10,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid

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

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

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

58E

58E
Name:	(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
Formula:	C20 H22 N4 O
SMILES:	OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
InChi:	InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1
Definition date:	2015-08-20
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile

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

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

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

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