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DWX

DWX
Name:	[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
Formula:	C21 H20 B Cl2 N3 O3 S
SMILES:	Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N4CCN(Cc3cccc(B(O)O)c3)CC4
InChi:	InChI=1S/C21H20BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-12,29-30H,6-9,13H2/b19-12-
Definition date:	2013-05-16
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

DWY

DWY
Name:	[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid
Formula:	C21 H20 B Cl2 N3 O3 S
SMILES:	Clc1ccc(cc1Cl)C=C2/SC(=NC2=O)N4CCN(Cc3ccc(B(O)O)cc3)CC4
InChi:	InChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
Definition date:	2013-05-16
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

EP6

EP6
Name:	5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
Formula:	C30 H42 N8 O3
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N
InChi:	InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
Definition date:	2012-11-08
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine

4JP

4JP
Name:	1H-pyrrolo[3,2-b]pyridine
Formula:	C7 H6 N2
SMILES:	n1cccc2c1ccn2
InChi:	InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
Definition date:	2013-03-21
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	1H-pyrrolo[3,2-b]pyridine

1HZ

1HZ
Name:	5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:	C18 H22 N6 O7 S
SMILES:	O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4cccc(O)c4O
InChi:	InChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
Definition date:	2013-02-09
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine

1LM

1LM
Name:	quinolin-4-amine
Formula:	C9 H8 N2
SMILES:	n1ccc(c2ccccc12)N
InChi:	InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)
Definition date:	2013-03-21
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	quinolin-4-amine

1LN

1LN
Name:	2-(2-aminopyridin-1-ium-1-yl)ethanol
Formula:	C7 H11 N2 O
SMILES:	Nc1ccccn1CCO
InChi:	InChI=1S/C7H11N2O/c8-7-3-1-2-4-9(7)5-6-10/h1-4,10H,5-6,8H2
Definition date:	2013-03-21
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	2-(2-azanylpyridin-1-yl)ethanol

1LQ

1LQ
Name:	quinazolin-4-amine
Formula:	C8 H7 N3
SMILES:	n2c1c(cccc1)c(nc2)N
InChi:	InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)
Definition date:	2013-03-21
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	quinazolin-4-amine

VFV

VFV
Name:	N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
Formula:	C32 H23 F2 N5 O2
SMILES:	Fc1ccc(cc1)c2ccc(c(F)c2)C(NC(=O)c5ccc(c3nnc(o3)c4ccccc4)cc5)Cn6ccnc6
InChi:	InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1
Definition date:	2012-08-01
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

1OJ

1OJ
Name:	(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
Formula:	C28 H30 N4 O7 S2
SMILES:	O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4
InChi:	InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1
Definition date:	2013-04-11
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide

1OK

1OK
Name:	(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
Formula:	C28 H30 N4 O5 S
SMILES:	O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
InChi:	InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
Definition date:	2013-04-11
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide

1OY

1OY
Name:	(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
Formula:	C27 H31 Cl2 F2 N3 O3
SMILES:	Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F
InChi:	InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1
Definition date:	2013-04-16
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide

1SU

1SU
Name:	N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
Formula:	C27 H18 F4 N4 O3 S
SMILES:	FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
InChi:	InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
Definition date:	2013-05-23
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

1SW

1SW
Name:	N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
Formula:	C26 H17 F4 N5 O3 S
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
InChi:	InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)
Definition date:	2013-05-23
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

1V2

1V2
Name:	(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
Formula:	C23 H25 Cl2 N3 O2 S
SMILES:	Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl
InChi:	InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
Definition date:	2013-06-14
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

N75

N75
Name:	3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid
Formula:	C28 H20 Cl N O6
SMILES:	O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(OCC(=O)NC3CC3)cc4)cc5O
InChi:	InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
Definition date:	2013-02-20
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid

0UX

0UX
Name:	6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C23 H31 N7 O
SMILES:	O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC
InChi:	InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23-
Definition date:	2012-06-25
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

0V3

0V3
Name:	6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C26 H30 N8 O
SMILES:	O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC
InChi:	InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18-
Definition date:	2012-06-28
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

5FI

5FI
Name:	2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole
Formula:	C19 H21 F3 N6
SMILES:	FC(F)(F)c1cc2nc(nc2cc1)CN4CCN(c3ncncc3CC)CC4
InChi:	InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
Definition date:	2013-06-17
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole

A9S

A9S
Name:	(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Formula:	C15 H20 O4
SMILES:	O=C(O)C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
InChi:	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1
Definition date:	2013-02-27
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

PBX

PBX
Name:	4-bromobenzene-1,2,3-triol
Formula:	C6 H5 Br O3
SMILES:	Brc1ccc(O)c(O)c1O
InChi:	InChI=1S/C6H5BrO3/c7-3-1-2-4(8)6(10)5(3)9/h1-2,8-10H
Definition date:	2012-07-30
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	4-bromobenzene-1,2,3-triol

926

926
Name:	6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one
Formula:	C15 H13 N3 O S
SMILES:	O=C1C=CC=C(N1)c3cc(Sc2nccn2C)ccc3
InChi:	InChI=1S/C15H13N3OS/c1-18-9-8-16-15(18)20-12-5-2-4-11(10-12)13-6-3-7-14(19)17-13/h2-10H,1H3,(H,17,19)
Definition date:	2013-07-03
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridin-2(1H)-one

G08

G08
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Formula:	C28 H37 N3 O8 S
SMILES:	O=C(N)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:	InChI=1S/C28H37N3O8S/c1-18(2)15-31(40(35,36)21-10-8-20(9-11-21)26(29)33)16-24(32)23(14-19-6-4-3-5-7-19)30-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,32H,12-17H2,1-2H3,(H2,29,33)(H,30,34)/t22-,23-,24+,25-,27+/m0/s1
Definition date:	2012-12-18
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

I09

I09
Name:	(3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
Formula:	C27 H33 Cl2 N3 O3
SMILES:	Clc1cccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2
InChi:	InChI=1S/C27H33Cl2N3O3/c1-26(2,3)14-22-27(16-30,18-7-9-19(28)10-8-18)23(17-5-4-6-20(29)13-17)24(32-22)25(35)31-12-11-21(34)15-33/h4-10,13,21-24,32-34H,11-12,14-15H2,1-3H3,(H,31,35)/t21-,22-,23-,24+,27-/m0/s1
Definition date:	2013-04-01
Last modified:	2013-07-19
Release date:	2013-07-24
Identifier:	(3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide

UNP

UNP
Name:	5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine
Formula:	C9 H16 N3 O14 P3
SMILES:	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:	InChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-29(22,23)26-28(20,21)11-27(17,18)19/h1-2,4,6-8,14-15H,3H2,(H,22,23)(H,10,13,16)(H4,11,17,18,19,20,21)/t4-,6-,7-,8-/m1/s1
Definition date:	2008-06-30
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine

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