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HK9

HK9
Name:	2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
Formula:	C21 H16 N2 O4
SMILES:	O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)NC(=O)c3cc4
InChi:	InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)
Definition date:	2012-07-02
Last modified:	2012-08-17
Identifier:	2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid

HKC

HKC
Name:	6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole
Formula:	C19 H16 N6 O2
SMILES:	n1nnnc1c5ccc(c4nnc3c2cc(OC)c(OC)cc2Cc34)cc5
InChi:	InChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)
Definition date:	2012-07-02
Last modified:	2012-08-17
Identifier:	6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole

FNN

FNN
Name:	3-fluoro-4-nitrophenol
Formula:	C6 H4 F N O3
SMILES:	Fc1c([N+]([O-])=O)ccc(O)c1
InChi:	InChI=1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
Definition date:	2011-08-24
Last modified:	2012-08-17
Identifier:	3-fluoro-4-nitrophenol

4HK

4HK
Name:	5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
Formula:	C22 H20 N4 O2
SMILES:	N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)cc4C5)CC
InChi:	InChI=1S/C22H20N4O2/c1-2-13-7-18-15(9-20(13)28-17-5-6-27-12-17)8-19-21(25-26-22(18)19)14-3-4-16(10-23)24-11-14/h3-4,7,9,11,17H,2,5-6,8,12H2,1H3,(H,25,26)/t17-/m0/s1
Definition date:	2012-07-05
Last modified:	2012-08-17
Identifier:	5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile

W61

W61
Name:	1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
Formula:	C22 H26 F3 N5 O S
SMILES:	O=C(N1CCSC1)C5NCC(N4CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5
InChi:	InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
Definition date:	2011-11-08
Last modified:	2012-08-10
Identifier:	1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone

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

0WC

0WC
Name:	(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
Formula:	C19 H16 Cl N5 O S
SMILES:	Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N
InChi:	InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1
Definition date:	2012-08-07
Last modified:	2012-08-10
Identifier:	(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

0WS

0WS
Name:	2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid
Formula:	C9 H7 N3 O2
SMILES:	O=C(O)c2ccnc(c1nncc1)c2
InChi:	InChI=1S/C9H7N3O2/c13-9(14)6-1-3-10-8(5-6)7-2-4-11-12-7/h1-5H,(H,11,12)(H,13,14)
Definition date:	2012-08-01
Last modified:	2012-08-10
Identifier:	2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid

9MX

9MX
Name:	(R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid
Formula:	C28 H38 N6 O6 S
SMILES:	O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CC(=O)NCC4CCCN(C(=[N@H])N)C4
InChi:	InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1
Definition date:	2012-06-24
Last modified:	2012-08-10
Identifier:	(2R,4R)-1-[N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl]-4-methylpiperidine-2-carboxylic acid

4TT

4TT
Name:	4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
Formula:	C14 H13 N3
SMILES:	n4cc3c(c2c(c1ccccc1n2)CCC3)n4
InChi:	InChI=1S/C14H13N3/c1-2-7-12-10(5-1)11-6-3-4-9-8-15-17-13(9)14(11)16-12/h1-2,5,7-8,16H,3-4,6H2,(H,15,17)
Definition date:	2011-11-11
Last modified:	2012-08-10
Identifier:	4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole

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

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

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

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

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

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