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43C

43C
Name:	4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
Formula:	C21 H18 N6
SMILES:	N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
InChi:	InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
Definition date:	2015-01-25
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

43D

43D
Name:	4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
Formula:	C19 H18 N8
SMILES:	N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C
InChi:	InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3
Definition date:	2015-01-25
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile

43S

43S
Name:	6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
Formula:	C13 H8 Br N5 O
SMILES:	Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N
InChi:	InChI=1S/C13H8BrN5O/c14-7-3-6-1-2-20-11(6)8(4-7)9-10-12(17-5-16-10)19-13(15)18-9/h1-5H,(H3,15,16,17,18,19)
Definition date:	2015-02-02
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine

43U

43U
Name:	6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
Formula:	C12 H10 Br N5 O
SMILES:	Brc3cc(c2nc(nc1c2ncn1)N)c(OC)cc3
InChi:	InChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
Definition date:	2015-02-02
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine

44X

44X
Name:	6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
Formula:	C24 H22 F N5 O3
SMILES:	Fc4cc(cn1c4nnc1C(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c5)C
InChi:	InChI=1S/C24H22FN5O3/c1-14-8-22(33-29-14)18-11-20(25)24-28-27-23(30(24)13-18)15(2)16-4-5-21-17(9-16)10-19(12-26-21)32-7-6-31-3/h4-5,8-13,15H,6-7H2,1-3H3/t15-/m0/s1
Definition date:	2015-02-05
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline

46G

46G
Name:	6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline
Formula:	C22 H17 F2 N5 O2
SMILES:	Fc4cc(cn1c4nnc1C(F)(c3cc2cc(OC)cnc2cc3)C)c5onc(c5)C
InChi:	InChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1
Definition date:	2015-02-10
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline

6MH

6MH
Name:	1-hydroxy-6-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C=CC=C(N1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-3-2-4-6(9)7(5)8/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-6-methylpyridine-2(1H)-thione

3JY

3JY
Name:	[(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid
Formula:	C13 H19 N2 O8 P
SMILES:	O=C(OC)C(OC2CC(N1C=C(C(=O)NC1=O)C)CC2)P(=O)(O)O
InChi:	InChI=1S/C13H19N2O8P/c1-7-6-15(13(18)14-10(7)16)8-3-4-9(5-8)23-12(11(17)22-2)24(19,20)21/h6,8-9,12H,3-5H2,1-2H3,(H,14,16,18)(H2,19,20,21)/t8-,9+,12-/m1/s1
Definition date:	2014-08-28
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	[(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid

3LX

3LX
Name:	tridecanethial
Formula:	C13 H26 S
SMILES:	S=CCCCCCCCCCCCC
InChi:	InChI=1S/C13H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
Definition date:	2014-09-20
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	tridecanethial

3MH

3MH
Name:	1-hydroxy-3-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C(=CC=CN1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-3-2-4-7(8)6(5)9/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-3-methylpyridine-2(1H)-thione

3TW

3TW
Name:	4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol
Formula:	C20 H18 N4 O3
SMILES:	n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cc(OCCOC)cc4
InChi:	InChI=1S/C20H18N4O3/c1-26-10-11-27-17-7-9-18-14(12-17)2-8-19(21-18)20-13-24(23-22-20)15-3-5-16(25)6-4-15/h2-9,12-13,25H,10-11H2,1H3
Definition date:	2014-10-24
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol

3TX

3TX
Name:	4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
Formula:	C17 H12 N4 O
SMILES:	n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
InChi:	InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
Definition date:	2014-10-24
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol

3FH

3FH
Name:	1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione
Formula:	C6 H4 F3 N O S
SMILES:	S=C1C(=CC=CN1O)C(F)(F)F
InChi:	InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-10(11)5(4)12/h1-3,11H
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione

2AX

2AX
Name:	(3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid
Formula:	C15 H15 N O4 S
SMILES:	O=C(O)C1CC2C(=O)c3c(C(=O)C2SCC1C)cncc3
InChi:	InChI=1S/C15H15NO4S/c1-7-6-21-14-10(4-9(7)15(19)20)12(17)8-2-3-16-5-11(8)13(14)18/h2-3,5,7,9-10,14H,4,6H2,1H3,(H,19,20)/t7-,9+,10+,14+/m0/s1
Definition date:	2013-09-17
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	(3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid

5MH

5MH
Name:	1-hydroxy-5-methylpyridine-2(1H)-thione
Formula:	C6 H7 N O S
SMILES:	S=C1C=CC(=CN1O)C
InChi:	InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-5-methylpyridine-2(1H)-thione

4C2

4C2
Name:	N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
Formula:	C22 H23 F3 N4 O5 S
SMILES:	C=2(NS(c1c(noc1C)C)(=O)=O)C(C(=O)C=2N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F)=O
InChi:	InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3
Definition date:	2015-02-26
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

4C6

4C6
Name:	3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
Formula:	C22 H25 N3 O5 S
SMILES:	C4(NS(c1c(C)onc1C)(=O)=O)=C(N3CCC(Cc2ccc(cc2)C)CC3)C(=O)C4=O
InChi:	InChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
Definition date:	2015-02-26
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide

4CC

4CC
Name:	N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine
Formula:	C25 H25 N7 O3
SMILES:	n2(C)c(CNc1ccc(cc1)/C(N)=N)nc3cc(ccc23)C(N(c4ncccc4)CCC(=O)O)=O
InChi:	InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
Definition date:	2015-02-27
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine

4FH

4FH
Name:	1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione
Formula:	C6 H4 F3 N O S
SMILES:	S=C1C=C(C=CN1O)C(F)(F)F
InChi:	InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-10(11)5(12)3-4/h1-3,11H
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione

4H2

4H2
Name:	4-methylpyridine-2(1H)-thione
Formula:	C6 H7 N S
SMILES:	S=C1C=C(C=CN1)C
InChi:	InChI=1S/C6H7NS/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-methylpyridine-2(1H)-thione

4HO

4HO
Name:	1-hydroxy-4-methylpyridin-2(1H)-one
Formula:	C6 H7 N O2
SMILES:	O=C1C=C(C=CN1O)C
InChi:	InChI=1S/C6H7NO2/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	1-hydroxy-4-methylpyridin-2(1H)-one

HQT

HQT
Name:	2-hydroxyisoquinoline-1(2H)-thione
Formula:	C9 H7 N O S
SMILES:	S=C1c2ccccc2C=CN1O
InChi:	InChI=1S/C9H7NOS/c11-10-6-5-7-3-1-2-4-8(7)9(10)12/h1-6,11H
Definition date:	2014-04-29
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	2-hydroxyisoquinoline-1(2H)-thione

HT4

HT4
Name:	4-methyl-2-sulfanylphenol
Formula:	C7 H8 O S
SMILES:	Oc1ccc(cc1S)C
InChi:	InChI=1S/C7H8OS/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Definition date:	2014-05-01
Last modified:	2015-03-06
Release date:	2015-03-11
Identifier:	4-methyl-2-sulfanylphenol

YAP

YAP
Name:	5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C19 H23 N6 O9 P
SMILES:	C(=O)(C(N)Cc1ccc(O)cc1)OP(=O)(O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O
InChi:	InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(29)34-35(30,31)32-6-12-14(27)15(28)18(33-12)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
Definition date:	2011-09-07
Last modified:	2015-03-05
Identifier:	5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine

3V7

3V7
Name:	3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol
Formula:	C6 H11 N3 O2
SMILES:	OCCCn1nnc(c1)CO
InChi:	InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2
Definition date:	2014-11-11
Last modified:	2015-03-02
Release date:	2015-03-04
Identifier:	3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol

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