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06Y

06Y
Name:	2-phenoxyethanoic acid
Formula:	C8 H8 O3
SMILES:	O=C(O)COc1ccccc1
InChi:	InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	phenoxyacetic acid

070

070
Name:	(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
Formula:	C18 H21 N O2
SMILES:	OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
InChi:	InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	2-amino-4,5-anhydro-1,2,6-trideoxy-1,6-diphenyl-D-galactitol

076

076
Name:	(S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
Formula:	C31 H36 N2 O5
SMILES:	O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
InChi:	InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	4,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol

078

078
Name:	(2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol
Formula:	C18 H24 N2 O2
SMILES:	OC(Cc1ccccc1)C(N)C(O)C(N)Cc2ccccc2
InChi:	InChI=1S/C18H24N2O2/c19-15(11-13-7-3-1-4-8-13)18(22)17(20)16(21)12-14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12,19-20H2/t15-,16+,17+,18+/m0/s1
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	2,4-diamino-1,2,4,6-tetradeoxy-1,6-diphenyl-D-glucitol

079

079
Name:	(S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
Formula:	C31 H39 N3 O5
SMILES:	O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2ccccc2)C(NC(=O)COc3ccccc3)C(C)C
InChi:	InChI=1S/C31H39N3O5/c1-21(2)29(34-27(36)20-39-24-16-10-5-11-17-24)31(38)33-25(18-22-12-6-3-7-13-22)30(37)28(32)26(35)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35,37H,18-20,32H2,1-2H3,(H,33,38)(H,34,36)/t25-,26+,28+,29-,30+/m0/s1
Definition date:	2011-09-19
Last modified:	2012-08-10
Identifier:	4-amino-1,2,4,6-tetradeoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-glucitol

FN5

FN5
Name:	CMP-3F(a)-Neu5Ac
Formula:	C19 H30 F N4 O14 P
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)OC3OC(C(NC(=O)C)C(O)C3F)C(O)C(O)CO
InChi:	InChI=1S/C19H30FN4O14P/c1-6(26)22-11-14(30)10(20)18(37-16(11)12(28)7(27)4-25)38-39(33,34)35-5-8-13(29)15(31)17(36-8)24-3-2-9(21)23-19(24)32/h2-3,7-8,10-18,25,27-31H,4-5H2,1H3,(H,22,26)(H,33,34)(H2,21,23,32)/t7-,8-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1
Definition date:	2011-06-15
Last modified:	2012-08-10
Identifier:	(2S,3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)

FUR

FUR
Name:	Furazolidone
Formula:	C8 H5 N3 O5
SMILES:	O=C2OC=CN2/N=C/c1oc([N+]([O-])=O)cc1
InChi:	InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+
Definition date:	2003-01-21
Last modified:	2012-08-08
Identifier:	3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2(3H)-one

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

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

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

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

X01

X01
Name:	3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
Formula:	C10 H7 N5 O
SMILES:	N#Cc1cc(c(O)cc1)c2ncnc(n2)N
InChi:	InChI=1S/C10H7N5O/c11-4-6-1-2-8(16)7(3-6)9-13-5-14-10(12)15-9/h1-3,5,16H,(H2,12,13,14,15)
Definition date:	2011-02-08
Last modified:	2012-08-03
Identifier:	3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile

X06

X06
Name:	4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
Formula:	C9 H8 Cl N5 O
SMILES:	Clc1cc(c(O)cc1)c2nc(nc(n2)N)N
InChi:	InChI=1S/C9H8ClN5O/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:	2011-02-17
Last modified:	2012-08-03
Identifier:	4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol

X07

X07
Name:	5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C13 H12 N4 O3
SMILES:	[O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
InChi:	InChI=1S/C13H12N4O3/c14-13(18)11-6-10(17(19)20)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H2,14,18)
Definition date:	2011-02-17
Last modified:	2012-08-03
Identifier:	5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

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