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6R3

6R3
Name:	2-azanylpenta-1,4-dien-3-one
Formula:	C5 H7 N O
SMILES:	NC(=C)C(=O)C=C
InChi:	InChI=1S/C5H7NO/c1-3-5(7)4(2)6/h3H,1-2,6H2
Definition date:	2016-05-27
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	2-azanylpenta-1,4-dien-3-one

6R8

6R8
Name:	(6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid
Formula:	C7 H8 N2 O5
SMILES:	N[C]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
InChi:	InChI=1S/C7H8N2O5/c8-7(12)2-1-4(9(13)14)3-5(7)6(10)11/h1,3,12H,2,8H2,(H,10,11)/t7-/m1/s1
Definition date:	2016-05-31
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	(6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid

8PF

8PF
Name:	pentadecafluorooctanoic acid
Formula:	C8 H F15 O2
SMILES:	C(F)(C(F)(C(C(F)(F)F)(F)F)F)(C(F)(C(F)(F)C(F)(F)C(O)=O)F)F
InChi:	InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
Definition date:	2016-04-22
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	pentadecafluorooctanoic acid

4QG

4QG
Name:	4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide
Formula:	C16 H11 Cl N2 O2
SMILES:	c2(cnc(c1ccc(cc1)C(N)=O)o2)c3ccc(cc3)Cl
InChi:	InChI=1S/C16H11ClN2O2/c17-13-7-5-10(6-8-13)14-9-19-16(21-14)12-3-1-11(2-4-12)15(18)20/h1-9H,(H2,18,20)
Definition date:	2015-05-08
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide

5P7

5P7
Name:	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
Formula:	C14 H17 N3 O3
SMILES:	OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O
InChi:	InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1
Definition date:	2015-09-22
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol

5QU

5QU
Name:	(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine
Formula:	C19 H19 F2 N5 O S
SMILES:	Cc1onc(C)c1[CH]2C[CH](N[CH](N)S2)c3cc(c(F)cc3F)c4cncnc4
InChi:	InChI=1S/C19H19F2N5OS/c1-9-18(10(2)27-26-9)17-5-16(25-19(22)28-17)13-3-12(14(20)4-15(13)21)11-6-23-8-24-7-11/h3-4,6-8,16-17,19,25H,5,22H2,1-2H3/t16-,17-,19+/m0/s1
Definition date:	2015-11-11
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine

5SY

5SY
Name:	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate
Formula:	C19 H22 O9
SMILES:	CO[CH]1O[CH](CO)[CH](O)[CH](OCC2=Cc3ccccc3OC2=O)[CH]1OC(C)=O
InChi:	InChI=1S/C19H22O9/c1-10(21)26-17-16(15(22)14(8-20)28-19(17)24-2)25-9-12-7-11-5-3-4-6-13(11)27-18(12)23/h3-7,14-17,19-20,22H,8-9H2,1-2H3/t14-,15+,16+,17-,19+/m1/s1
Definition date:	2015-11-25
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate

7AB

7AB
Name:	(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
Formula:	C21 H28 O
SMILES:	C1CC(C=CC/1=C(C=CC=2C(C)(CCCC=2C)C)C)=[C@H]C=O
InChi:	InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-
Definition date:	2007-02-16
Last modified:	2016-09-27
Identifier:	(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde

KZH

KZH
Name:	(13-oxo-9(Z),11(E),15(Z)-octadecatrienoic acid)
Formula:	C18 H28 O3
SMILES:	CCC=CCC(=O)C=CC=CCCCCCCCC(O)=O
InChi:	InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7?,11-3?,15-12+
Definition date:	2015-06-01
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	13-oxidanylideneoctadeca-9,11,15-trienoic acid

TDN

TDN
Name:	2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C15 H24 N4 O8 P2 S
SMILES:	CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+
Definition date:	2016-04-07
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

IPV

IPV
Name:	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
Formula:	C24 H29 N5 O4 S
SMILES:	CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
InChi:	InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol

IPW

IPW
Name:	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
Formula:	C22 H20 Cl N5 O
SMILES:	Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
InChi:	InChI=1S/C22H20ClN5O/c23-17-3-1-14(2-4-17)21(29)20-12-26-22-19(20)9-15(10-25-22)16-11-27-28(13-16)18-5-7-24-8-6-18/h1-4,9-13,18,24H,5-8H2,(H,25,26)
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone

77Y

77Y
Name:	5-(3-(2-(1H-indol-3-yl)acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
Formula:	C22 H25 N4 O9 P
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CCNC(=O)Cc3c[nH]c4ccccc34)C(=O)NC2=O
InChi:	InChI=1S/C22H25N4O9P/c27-17-9-20(35-18(17)12-34-36(31,32)33)26-11-13(21(29)25-22(26)30)4-3-7-23-19(28)8-14-10-24-16-6-2-1-5-15(14)16/h1-6,10-11,17-18,20,24,27H,7-9,12H2,(H,23,28)(H,25,29,30)(H2,31,32,33)/b4-3+/t17-,18+,20+/m0/s1
Definition date:	2016-09-12
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	[(2~{R},3~{S},5~{R})-5-[5-[(~{E})-3-[2-(1~{H}-indol-3-yl)ethanoylamino]prop-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

78Z

78Z
Name:	2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C14 H11 F5 N6
SMILES:	Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3
InChi:	InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3
Definition date:	2016-09-13
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

65S

65S
Name:	3-fluoro-2-oxopropanoic acid
Formula:	C3 H3 F O3
SMILES:	OC(=O)C(CF)=O
InChi:	InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
Definition date:	2016-02-01
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-fluoro-2-oxopropanoic acid

58U

58U
Name:	(4S)-4-methyl-2,5,7-trioxoheptanoic acid
Formula:	C8 H10 O5
SMILES:	OC(C(CC(C(=O)CC=O)C)=O)=O
InChi:	InChI=1S/C8H10O5/c1-5(6(10)2-3-9)4-7(11)8(12)13/h3,5H,2,4H2,1H3,(H,12,13)/t5-/m0/s1
Definition date:	2015-08-25
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(4S)-4-methyl-2,5,7-trioxoheptanoic acid

5DT

5DT
Name:	2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
Formula:	C21 H19 F3 N2 O2 S2
SMILES:	Fc1c(c(c(c(c1NCc2ccccc2)S(=O)(=O)N)F)F)SCCc3ccccc3
InChi:	InChI=1S/C21H19F3N2O2S2/c22-16-17(23)21(30(25,27)28)19(26-13-15-9-5-2-6-10-15)18(24)20(16)29-12-11-14-7-3-1-4-8-14/h1-10,26H,11-13H2,(H2,25,27,28)
Definition date:	2015-09-11
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide

5DU

5DU
Name:	2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Formula:	C17 H17 F3 N2 O3 S2
SMILES:	Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
InChi:	InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1
Definition date:	2015-09-11
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

5EF

5EF
Name:	3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:	C17 H17 F3 N2 O5 S2
SMILES:	OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
InChi:	InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
Definition date:	2015-09-16
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

5EQ

5EQ
Name:	(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid
Formula:	C12 H9 N O4
SMILES:	c1cc2nccc2cc1C([C@H]=C(C(=O)O)O)=O
InChi:	InChI=1S/C12H9NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,13,15H,(H,16,17)/b11-6-
Definition date:	2015-09-16
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid

5ER

5ER
Name:	(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
Formula:	C12 H9 N O4
SMILES:	c2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O
InChi:	InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13,15H,(H,16,17)/b11-5-
Definition date:	2015-09-16
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid

5G1

5G1
Name:	2-chlorobenzohydrazide
Formula:	C7 H7 Cl N2 O
SMILES:	c1(ccccc1Cl)C(=O)NN
InChi:	InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
Definition date:	2015-09-22
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-chlorobenzohydrazide

5GC

5GC
Name:	5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine
Formula:	C7 H13 N3 O2 S2
SMILES:	c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N
InChi:	InChI=1S/C7H13N3O2S2/c1-4(2)14(11,12)5-6(8)9-10-7(5)13-3/h4H,1-3H3,(H3,8,9,10)
Definition date:	2015-09-23
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine

5GJ

5GJ
Name:	[(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone
Formula:	C15 H19 N O2
SMILES:	c1ccccc1C2(CC2)C(=O)N3CCCC(C3)O
InChi:	InChI=1S/C15H19NO2/c17-13-7-4-10-16(11-13)14(18)15(8-9-15)12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2/t13-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	[(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone

5GL

5GL
Name:	4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one
Formula:	C13 H20 N2 O S
SMILES:	CCCN1C(=O)N=C(SC(C)C)C2=C1CCC2
InChi:	InChI=1S/C13H20N2OS/c1-4-8-15-11-7-5-6-10(11)12(14-13(15)16)17-9(2)3/h9H,4-8H2,1-3H3
Definition date:	2015-09-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one

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