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Z20

Z20
Name:	(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one
Formula:	C16 H10 Cl N3 O4 S
SMILES:	[O-][N+](=O)c1c(O)ccc(c1)C=C3/S/C(=Nc2c(Cl)cccc2)NC3=O
InChi:	InChI=1S/C16H10ClN3O4S/c17-10-3-1-2-4-11(10)18-16-19-15(22)14(25-16)8-9-5-6-13(21)12(7-9)20(23)24/h1-8,21H,(H,18,19,22)/b14-8-
Definition date:	2012-04-27
Last modified:	2012-08-03
Identifier:	(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one

5RG

5RG
Name:	2-amino-5-fluorobenzoic acid
Formula:	C7 H6 F N O2
SMILES:	O=C(O)c1cc(F)ccc1N
InChi:	InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
Definition date:	2011-08-03
Last modified:	2012-08-03
Identifier:	2-amino-5-fluorobenzoic acid

X62

X62
Name:	4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
Formula:	C12 H9 Cl2 N5 O3
SMILES:	Clc1ncc(cn1)CNc2cc(Cl)c([N+]([O-])=O)cc2C(=O)N
InChi:	InChI=1S/C12H9Cl2N5O3/c13-8-2-9(7(11(15)20)1-10(8)19(21)22)16-3-6-4-17-12(14)18-5-6/h1-2,4-5,16H,3H2,(H2,15,20)
Definition date:	2011-03-02
Last modified:	2012-08-03
Identifier:	4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide

X65

X65
Name:	5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
Formula:	C14 H14 N4 O5 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N
InChi:	InChI=1S/C14H14N4O5S/c15-14(19)12-7-10(18(20)21)3-6-13(12)17-8-9-1-4-11(5-2-9)24(16,22)23/h1-7,17H,8H2,(H2,15,19)(H2,16,22,23)
Definition date:	2011-03-03
Last modified:	2012-08-03
Identifier:	5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide

X66

X66
Name:	2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
Formula:	C9 H9 N5 O2
SMILES:	n1c(nc(nc1c2c(O)ccc(O)c2)N)N
InChi:	InChI=1S/C9H9N5O2/c10-8-12-7(13-9(11)14-8)5-3-4(15)1-2-6(5)16/h1-3,15-16H,(H4,10,11,12,13,14)
Definition date:	2011-03-11
Last modified:	2012-08-03
Identifier:	2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol

X67

X67
Name:	2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
Formula:	C9 H8 F N5 O
SMILES:	Fc1cc(c(O)cc1)c2nc(nc(n2)N)N
InChi:	InChI=1S/C9H8FN5O/c10-4-1-2-6(16)5(3-4)7-13-8(11)15-9(12)14-7/h1-3,16H,(H4,11,12,13,14,15)
Definition date:	2011-03-11
Last modified:	2012-08-03
Identifier:	2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol

X6A

X6A
Name:	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
Formula:	C12 H11 Cl N6 O3
SMILES:	[O-][N+](=O)c2c(Cl)cc(NCc1cnc(nc1)N)c(C(=O)N)c2
InChi:	InChI=1S/C12H11ClN6O3/c13-8-2-9(7(11(14)20)1-10(8)19(21)22)16-3-6-4-17-12(15)18-5-6/h1-2,4-5,16H,3H2,(H2,14,20)(H2,15,17,18)
Definition date:	2011-03-02
Last modified:	2012-08-03
Identifier:	2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide

Q18

Q18
Name:	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
Formula:	C24 H24 N2 O3
SMILES:	O=C1c4ccc(O)c(c4O/C1=Cc3c2ccccc2nc3)CN5CCCCCC5
InChi:	InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13-
Definition date:	2011-12-01
Last modified:	2012-08-03
Identifier:	(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one

X72

X72
Name:	4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide
Formula:	C12 H10 Cl N5 O3
SMILES:	[O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O)N)c2
InChi:	InChI=1S/C12H10ClN5O3/c13-9-2-10(17-5-7-3-15-6-16-4-7)8(12(14)19)1-11(9)18(20)21/h1-4,6,17H,5H2,(H2,14,19)
Definition date:	2011-03-11
Last modified:	2012-08-03
Identifier:	4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide

X73

X73
Name:	2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
Formula:	C13 H11 Cl N4 O3
SMILES:	Clc1ncc(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N
InChi:	InChI=1S/C13H11ClN4O3/c14-12-4-1-8(7-17-12)6-16-11-3-2-9(18(20)21)5-10(11)13(15)19/h1-5,7,16H,6H2,(H2,15,19)
Definition date:	2011-03-14
Last modified:	2012-08-03
Identifier:	2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide

X75

X75
Name:	4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
Formula:	C13 H10 Cl2 N4 O3
SMILES:	Clc1ncc(cc1)CNc2cc(Cl)c([N+]([O-])=O)cc2C(=O)N
InChi:	InChI=1S/C13H10Cl2N4O3/c14-9-4-10(8(13(16)20)3-11(9)19(21)22)17-5-7-1-2-12(15)18-6-7/h1-4,6,17H,5H2,(H2,16,20)
Definition date:	2011-03-14
Last modified:	2012-08-03
Identifier:	4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide

X76

X76
Name:	2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C13 H13 N3 O
SMILES:	O=C(N)c2c(NCc1cccnc1)cccc2
InChi:	InChI=1S/C13H13N3O/c14-13(17)11-5-1-2-6-12(11)16-9-10-4-3-7-15-8-10/h1-8,16H,9H2,(H2,14,17)
Definition date:	2011-03-14
Last modified:	2012-08-03
Identifier:	2-[(pyridin-3-ylmethyl)amino]benzamide

X84

X84
Name:	4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C16 H19 N5 O4
SMILES:	[O-][N+](=O)c2c(NCCCO)cc(NCc1cccnc1)c(C(=O)N)c2
InChi:	InChI=1S/C16H19N5O4/c17-16(23)12-7-15(21(24)25)14(19-5-2-6-22)8-13(12)20-10-11-3-1-4-18-9-11/h1,3-4,7-9,19-20,22H,2,5-6,10H2,(H2,17,23)
Definition date:	2011-03-23
Last modified:	2012-08-03
Identifier:	4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

X85

X85
Name:	4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C20 H26 N6 O4
SMILES:	[O-][N+](=O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOCC3
InChi:	InChI=1S/C20H26N6O4/c21-20(27)16-11-19(26(28)29)18(23-5-2-6-25-7-9-30-10-8-25)12-17(16)24-14-15-3-1-4-22-13-15/h1,3-4,11-13,23-24H,2,5-10,14H2,(H2,21,27)
Definition date:	2011-03-29
Last modified:	2012-08-03
Identifier:	4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

X87

X87
Name:	4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C16 H20 N6 O3
SMILES:	[O-][N+](=O)c2c(NCCCN)cc(NCc1cccnc1)c(C(=O)N)c2
InChi:	InChI=1S/C16H20N6O3/c17-4-2-6-20-14-8-13(21-10-11-3-1-5-19-9-11)12(16(18)23)7-15(14)22(24)25/h1,3,5,7-9,20-21H,2,4,6,10,17H2,(H2,18,23)
Definition date:	2011-03-23
Last modified:	2012-08-03
Identifier:	4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

X88

X88
Name:	5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
Formula:	C12 H11 N5 O3
SMILES:	[O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)c2
InChi:	InChI=1S/C12H11N5O3/c13-12(18)10-5-9(17(19)20)1-2-11(10)16-7-8-6-14-3-4-15-8/h1-6,16H,7H2,(H2,13,18)
Definition date:	2011-03-23
Last modified:	2012-08-03
Identifier:	5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide

KCT

KCT
Name:	(5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid
Formula:	C21 H13 N3 O3
SMILES:	O=C(O)C6c5c2c1ccccc1nc2c4nc3ccccc3c4c5C(=O)N6
InChi:	InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,19,22-23H,(H,24,25)(H,26,27)/t19-/m0/s1
Definition date:	2012-05-09
Last modified:	2012-08-03
Identifier:	(5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid

X96

X96
Name:	2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
Formula:	C15 H16 N4 O3
SMILES:	[O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c2)C(=O)N
InChi:	InChI=1S/C15H16N4O3/c16-8-10-1-3-11(4-2-10)9-18-14-6-5-12(19(21)22)7-13(14)15(17)20/h1-7,18H,8-9,16H2,(H2,17,20)
Definition date:	2011-03-24
Last modified:	2012-08-03
Identifier:	2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide

X9I

X9I
Name:	4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid
Formula:	C15 H13 N3 O5
SMILES:	O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O)N)[N+]([O-])=O
InChi:	InChI=1S/C15H13N3O5/c16-14(19)12-7-11(18(22)23)5-6-13(12)17-8-9-1-3-10(4-2-9)15(20)21/h1-7,17H,8H2,(H2,16,19)(H,20,21)
Definition date:	2011-03-23
Last modified:	2012-08-03
Identifier:	4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid

XA0

XA0
Name:	4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
Formula:	C14 H9 Cl F3 N3 O3
SMILES:	O=[N+]([O-])c1cc(c(cc1Cl)NCc2cc(F)c(F)c(F)c2)C(=O)N
InChi:	InChI=1S/C14H9ClF3N3O3/c15-8-4-11(7(14(19)22)3-12(8)21(23)24)20-5-6-1-9(16)13(18)10(17)2-6/h1-4,20H,5H2,(H2,19,22)
Definition date:	2011-03-15
Last modified:	2012-08-03
Identifier:	4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide

T1G

T1G
Name:	(2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA
Formula:	C26 H40 N7 O18 P3 S
SMILES:	C[CH](O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1
Definition date:	2011-08-18
Last modified:	2012-08-03
Identifier:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-4-[[3-[2-[(2S,3S)-2-methyl-3-oxidanyl-butanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate

0N7

0N7
Name:	2-hydroxyisoquinoline-1,3(2H,4H)-dione
Formula:	C9 H7 N O3
SMILES:	O=C2c1c(cccc1)CC(=O)N2O
InChi:	InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
Definition date:	2012-03-15
Last modified:	2012-08-03
Identifier:	2-hydroxyisoquinoline-1,3(2H,4H)-dione

0N8

0N8
Name:	(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C23 H24 Cl N O4
SMILES:	O=C(O)C(O)=CC(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3
InChi:	InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
Definition date:	2012-03-15
Last modified:	2012-08-03
Identifier:	(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid

0N9

0N9
Name:	5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Formula:	C9 H8 N4 O4
SMILES:	O=C(O)C=1N=C(NC(=O)C=1O)c2ncn(c2)C
InChi:	InChI=1S/C9H8N4O4/c1-13-2-4(10-3-13)7-11-5(9(16)17)6(14)8(15)12-7/h2-3,14H,1H3,(H,16,17)(H,11,12,15)
Definition date:	2012-03-15
Last modified:	2012-08-03
Identifier:	5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

0WA

0WA
Name:	4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol
Formula:	C14 H10 F N3 O S
SMILES:	Fc1cc(c(O)cc1)Nc2nc(cs2)c3ccncc3
InChi:	InChI=1S/C14H10FN3OS/c15-10-1-2-13(19)11(7-10)17-14-18-12(8-20-14)9-3-5-16-6-4-9/h1-8,19H,(H,17,18)
Definition date:	2012-07-22
Last modified:	2012-08-03
Identifier:	4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol

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