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KPK

KPK
Name:	4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid
Formula:	C21 H20 N2 O2 S2
SMILES:	O=C(O)CCCSc2nc1ccccc1n2Cc3c4c(cccc4sc3)C
InChi:	InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
Definition date:	2013-05-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzimidazol-2-yl}sulfanyl)butanoic acid

2VQ

2VQ
Name:	N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
Formula:	C6 H11 N5 O4 S
SMILES:	[O-][N+](=O)c1cnc(n1CCNS(=O)(=O)N)C
InChi:	InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)
Definition date:	2013-09-13
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfuric diamide

11E

11E
Name:	N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
Formula:	C10 H9 N3 O3 S
SMILES:	O=C(O)CNC(=O)c1ccc2nc(sc2c1)N
InChi:	InChI=1S/C10H9N3O3S/c11-10-13-6-2-1-5(3-7(6)17-10)9(16)12-4-8(14)15/h1-3H,4H2,(H2,11,13)(H,12,16)(H,14,15)
Definition date:	2012-09-28
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine

16Q

16Q
Name:	ethoxybenzene
Formula:	C8 H10 O
SMILES:	ethyl phenyl ether
InChi:	InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Definition date:	2012-10-22
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	ethoxybenzene

1B4

1B4
Name:	N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C19 H22 N4 O4
SMILES:	O=C(c2c1nc(cnc1nc2)c3cc(OC)c(OC)c(OC)c3)NC(C)C
InChi:	InChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)
Definition date:	2012-11-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

1B5

1B5
Name:	2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C18 H17 Cl N6 O
SMILES:	O=C(NC(C)C)c2cnc1ncc(nc12)c4nn(c3cc(Cl)ccc34)C
InChi:	InChI=1S/C18H17ClN6O/c1-9(2)22-18(26)12-7-20-17-16(12)23-13(8-21-17)15-11-5-4-10(19)6-14(11)25(3)24-15/h4-9H,1-3H3,(H,20,21)(H,22,26)
Definition date:	2012-11-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

1B6

1B6
Name:	N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C18 H22 N6 O
SMILES:	O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3ncn4c3CCCC4
InChi:	InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)
Definition date:	2012-11-20
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

1BJ

1BJ
Name:	trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
Formula:	C17 H19 N5 O
SMILES:	OC4CCC(Nc1nccc(n1)n3ncc2ccccc23)CC4
InChi:	InChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)20-17-18-10-9-16(21-17)22-15-4-2-1-3-12(15)11-19-22/h1-4,9-11,13-14,23H,5-8H2,(H,18,20,21)/t13-,14-
Definition date:	2012-11-26
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol

1BK

1BK
Name:	trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
Formula:	C21 H27 N5 O4 S
SMILES:	O=S(=O)(C)CCCOc1cccc2c1cnn2c3nc(ncc3)NC4CCC(O)CC4
InChi:	InChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)/t15-,16-
Definition date:	2012-11-26
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol

LTF

LTF
Name:	(4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide
Formula:	C15 H20 N2 O5
SMILES:	O=C(NO)C1N=C(OC1)c2cc(OC)c(OC)c(c2)CCC
InChi:	InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1
Definition date:	2013-01-29
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	(4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide

1SJ

1SJ
Name:	(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Formula:	C15 H26 N4 O4
SMILES:	O=C(O)C1=CC(NC(=[N@H])N)C(NC(=O)C)C(OC(CC)CC)C1
InChi:	InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
Definition date:	2013-05-21
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	(3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

1SL

1SL
Name:	(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Formula:	C19 H30 N4 O5
SMILES:	O=C(O)C2=CC(n1nnc(c1)CCCO)C(NC(=O)C)C(OC(CC)CC)C2
InChi:	InChI=1S/C19H30N4O5/c1-4-15(5-2)28-17-10-13(19(26)27)9-16(18(17)20-12(3)25)23-11-14(21-22-23)7-6-8-24/h9,11,15-18,24H,4-8,10H2,1-3H3,(H,20,25)(H,26,27)/t16-,17+,18+/m0/s1
Definition date:	2013-05-21
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	(3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

1SN

1SN
Name:	(3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Formula:	C19 H30 N4 O5
SMILES:	O=C(O)C2=CC(n1nnc(c1)C(O)CC)C(NC(=O)C)C(OC(CC)CC)C2
InChi:	InChI=1S/C19H30N4O5/c1-5-13(6-2)28-17-9-12(19(26)27)8-15(18(17)20-11(4)24)23-10-14(21-22-23)16(25)7-3/h8,10,13,15-18,25H,5-7,9H2,1-4H3,(H,20,24)(H,26,27)/t15-,16+,17+,18+/m0/s1
Definition date:	2013-05-21
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	(3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

1SO

1SO
Name:	(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Formula:	C19 H30 N4 O5
SMILES:	O=C(O)C2=CC(n1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2
InChi:	InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1
Definition date:	2013-05-21
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

1ML

1ML
Name:	5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
Formula:	C32 H36 N2 O6
SMILES:	O=C(N(c3ccc(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)O)C(C)C)C4CCC(C)CC4
InChi:	InChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)/t21-,23-
Definition date:	2013-04-01
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid

1UR

1UR
Name:	4-(4-oxo-4H-chromen-2-yl)benzoic acid
Formula:	C16 H10 O4
SMILES:	O=C(O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
InChi:	InChI=1S/C16H10O4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H,(H,18,19)
Definition date:	2013-06-12
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	4-(4-oxo-4H-chromen-2-yl)benzoic acid

1UT

1UT
Name:	2-[4-(dimethylamino)phenyl]-4H-chromen-4-one
Formula:	C17 H15 N O2
SMILES:	O=C1c3c(OC(=C1)c2ccc(N(C)C)cc2)cccc3
InChi:	InChI=1S/C17H15NO2/c1-18(2)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3
Definition date:	2013-06-12
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-[4-(dimethylamino)phenyl]-4H-chromen-4-one

1UW

1UW
Name:	ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
Formula:	C18 H14 O4
SMILES:	O=C(OCC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
InChi:	InChI=1S/C18H14O4/c1-2-21-18(20)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)22-17/h3-11H,2H2,1H3
Definition date:	2013-06-12
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate

1UZ

1UZ
Name:	4-(4-oxo-4H-chromen-2-yl)benzonitrile
Formula:	C16 H9 N O2
SMILES:	N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
InChi:	InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H
Definition date:	2013-06-13
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	4-(4-oxo-4H-chromen-2-yl)benzonitrile

1V0

1V0
Name:	2-(4-nitrophenyl)-4H-chromen-4-one
Formula:	C15 H9 N O4
SMILES:	[O-][N+](=O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
InChi:	InChI=1S/C15H9NO4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H
Definition date:	2013-06-13
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(4-nitrophenyl)-4H-chromen-4-one

1V1

1V1
Name:	2-(4-chlorophenyl)-4H-chromen-4-one
Formula:	C15 H9 Cl O2
SMILES:	Clc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3
InChi:	InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
Definition date:	2013-06-13
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(4-chlorophenyl)-4H-chromen-4-one

1V3

1V3
Name:	6-chloro-2-phenyl-4H-chromen-4-one
Formula:	C15 H9 Cl O2
SMILES:	Clc2ccc1OC(=CC(=O)c1c2)c3ccccc3
InChi:	InChI=1S/C15H9ClO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H
Definition date:	2013-06-14
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	6-chloro-2-phenyl-4H-chromen-4-one

1V4

1V4
Name:	6-fluoro-2-phenyl-4H-chromen-4-one
Formula:	C15 H9 F O2
SMILES:	Fc2ccc1OC(=CC(=O)c1c2)c3ccccc3
InChi:	InChI=1S/C15H9FO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H
Definition date:	2013-06-14
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	6-fluoro-2-phenyl-4H-chromen-4-one

1V8

1V8
Name:	2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
Formula:	C16 H10 O4
SMILES:	O=C1c4c(OC(=C1)c3ccc2OCOc2c3)cccc4
InChi:	InChI=1S/C16H10O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-8H,9H2
Definition date:	2013-06-17
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one

1VF

1VF
Name:	2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one
Formula:	C21 H20 N2 O3
SMILES:	O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C=3)cc4
InChi:	InChI=1S/C21H20N2O3/c1-22-10-12-23(13-11-22)21(25)16-8-6-15(7-9-16)20-14-18(24)17-4-2-3-5-19(17)26-20/h2-9,14H,10-13H2,1H3
Definition date:	2013-06-18
Last modified:	2013-10-25
Release date:	2013-10-30
Identifier:	2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one

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