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X0A

X0A
Name:	2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
Formula:	C15 H12 Cl N5 O
SMILES:	Clc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3
InChi:	InChI=1S/C15H12ClN5O/c16-9-6-7-12(22)11(8-9)13-19-14(17)21-15(20-13)18-10-4-2-1-3-5-10/h1-8,22H,(H3,17,18,19,20,21)
Definition date:	2011-02-17
Last modified:	2012-08-03
Identifier:	2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol

X11

X11
Name:	2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
Formula:	C9 H9 N5 O
SMILES:	n1c(nc(nc1c2c(O)cccc2)N)N
InChi:	InChI=1S/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)
Definition date:	2011-02-17
Last modified:	2012-08-03
Identifier:	2-(4,6-diamino-1,3,5-triazin-2-yl)phenol

X4B

X4B
Name:	4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C13 H11 Cl N4 O3
SMILES:	[O-][N+](=O)c2c(Cl)cc(NCc1cccnc1)c(C(=O)N)c2
InChi:	InChI=1S/C13H11ClN4O3/c14-10-5-11(17-7-8-2-1-3-16-6-8)9(13(15)19)4-12(10)18(20)21/h1-6,17H,7H2,(H2,15,19)
Definition date:	2011-03-02
Last modified:	2012-08-03
Identifier:	4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

Z02

Z02
Name:	5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
Formula:	C13 H12 N4 O3
SMILES:	[O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)c2
InChi:	InChI=1S/C13H12N4O3/c14-13(18)11-7-10(17(19)20)4-5-12(11)16-8-9-3-1-2-6-15-9/h1-7,16H,8H2,(H2,14,18)
Definition date:	2011-03-24
Last modified:	2012-08-03
Identifier:	5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide

Z19

Z19
Name:	1H-indazole-3-carbohydrazide
Formula:	C8 H8 N4 O
SMILES:	O=C(c2nnc1ccccc12)NN
InChi:	InChI=1S/C8H8N4O/c9-10-8(13)7-5-3-1-2-4-6(5)11-12-7/h1-4H,9H2,(H,10,13)(H,11,12)
Definition date:	2011-03-25
Last modified:	2012-08-03
Identifier:	1H-indazole-3-carbohydrazide

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

JT1

JT1
Name:	(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
Formula:	C28 H23 F7 N6 O4 S2
SMILES:	FC(F)(F)Oc1ccc(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F)(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6
InChi:	InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
Definition date:	2012-04-11
Last modified:	2012-08-03
Identifier:	(2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide

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

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

0WB

0WB
Name:	3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile
Formula:	C16 H10 F N3 O S
SMILES:	N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3
InChi:	InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20)
Definition date:	2012-07-22
Last modified:	2012-08-03
Identifier:	3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile

581

581
Name:	2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
Formula:	C13 H11 N3 O5
SMILES:	O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)C(=O)O
InChi:	InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19)
Definition date:	2012-03-15
Last modified:	2012-08-03
Identifier:	2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid

4RG

4RG
Name:	3-(phenoxymethyl)benzoic acid
Formula:	C14 H12 O3
SMILES:	O=C(O)c1cccc(c1)COc2ccccc2
InChi:	InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
Definition date:	2011-07-27
Last modified:	2012-08-03
Identifier:	3-(phenoxymethyl)benzoic acid

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

3RG

3RG
Name:	2-[(carboxymethyl)amino]benzoic acid
Formula:	C9 H9 N O4
SMILES:	O=C(O)c1ccccc1NCC(=O)O
InChi:	InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
Definition date:	2011-07-26
Last modified:	2012-08-03
Identifier:	2-[(carboxymethyl)amino]benzoic acid

924

924
Name:	1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
Formula:	C23 H19 N3 O S
SMILES:	O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5
InChi:	InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25)
Definition date:	2012-07-24
Last modified:	2012-08-03
Identifier:	1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone

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

04R

04R
Name:	[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
Formula:	C10 H11 F3 N2 O2
SMILES:	FC(F)(F)c1nn(c2c1CCCC2)CC(=O)O
InChi:	InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)
Definition date:	2012-08-01
Last modified:	2012-08-03
Identifier:	[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid

F1S

F1S
Name:	N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide
Formula:	C20 H23 Cl N8 O3 S
SMILES:	O=S(=O)(Nc1cc(cnc1Cl)Nc3ncc(cc3c2nc(nc(n2)N)C)C4CCOCC4)C
InChi:	InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28)
Definition date:	2012-05-24
Last modified:	2012-08-03
Identifier:	N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide

G85

G85
Name:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:	C35 H48 N4 O8
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C
InChi:	InChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1
Definition date:	2011-07-25
Last modified:	2012-08-03
Identifier:	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide

G86

G86
Name:	N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:	C33 H52 N4 O8
SMILES:	O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2)C(OC(C)(C)C)C
InChi:	InChI=1S/C33H52N4O8/c1-9-43-26(38)16-15-24(20-23-17-18-34-28(23)39)35-29(40)25(19-22-13-11-10-12-14-22)36-30(41)27(21(2)44-32(3,4)5)37-31(42)45-33(6,7)8/h10-14,21,23-25,27H,9,15-20H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t21-,23+,24-,25+,27+/m1/s1
Definition date:	2011-07-25
Last modified:	2012-08-03
Identifier:	N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide

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

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