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DSH

DSH
Name:	5'-S-(3-aminopropyl)-5'-thioadenosine
Formula:	C13 H20 N6 O3 S
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N
InChi:	InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2011-05-12
Last modified:	2011-09-16
Identifier:	5'-S-(3-aminopropyl)-5'-thioadenosine

2SB

2SB
Name:	(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
Formula:	C15 H14 Br N3 O2
SMILES:	Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O
InChi:	InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1
Definition date:	2010-09-22
Last modified:	2011-09-16
Identifier:	(2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide

3TF

3TF
Name:	(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
Formula:	C43 H80 O10
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCC=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1
Definition date:	2011-08-02
Last modified:	2011-09-16
Identifier:	(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate

3QU

3QU
Name:	4-(4-nitrobenzyl)pyridine
Formula:	C12 H10 N2 O2
SMILES:	[O-][N+](=O)c1ccc(cc1)Cc2ccncc2
InChi:	InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
Definition date:	2011-02-25
Last modified:	2011-09-16
Identifier:	4-(4-nitrobenzyl)pyridine

034

034
Name:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
Formula:	C28 H22 Cl2 N2 O4
SMILES:	O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
InChi:	InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
Definition date:	2011-05-10
Last modified:	2011-09-16
Identifier:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid

6A1

6A1
Name:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
Formula:	C19 H25 N4 O3
SMILES:	n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4
InChi:	InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1
Definition date:	2011-08-19
Last modified:	2011-09-16
Identifier:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

498

498
Name:	p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Formula:	C18 H8 N4 O2 Ru S
SMILES:	O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N
InChi:	InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10
Definition date:	2010-11-01
Last modified:	2011-09-16
Identifier:	[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}ruthenium

28N

28N
Name:	8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
Formula:	C9 H5 Br N2 O3
SMILES:	Brc2ccc1OCC3=NOC(=O)N3c1c2
InChi:	InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
Definition date:	2011-07-12
Last modified:	2011-09-16
Identifier:	8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one

B2J

B2J
Name:	4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
Formula:	C6 H10 N4 S
SMILES:	S(c1nc(nc(n1)N)C)CC
InChi:	InChI=1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10)
Definition date:	2011-08-02
Last modified:	2011-09-09
Identifier:	4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine

B2K

B2K
Name:	4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
Formula:	C12 H13 N3 O2 S
SMILES:	O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
InChi:	InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)
Definition date:	2011-08-02
Last modified:	2011-09-09
Identifier:	4-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine

B2L

B2L
Name:	4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
Formula:	C17 H15 N3 O
SMILES:	n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
InChi:	InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
Definition date:	2011-08-02
Last modified:	2011-09-09
Identifier:	4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine

B2T

B2T
Name:	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:	C10 H9 Cl N4 S
SMILES:	Clc2c(c1nc(nc(SC)n1)N)cccc2
InChi:	InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15)
Definition date:	2011-08-03
Last modified:	2011-09-09
Identifier:	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

B2X

B2X
Name:	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:	C16 H13 Cl N4 O S
SMILES:	Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
InChi:	InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
Definition date:	2011-08-03
Last modified:	2011-09-09
Identifier:	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

LGH

LGH
Name:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
Formula:	C22 H21 Cl N4 O5
SMILES:	[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4
InChi:	InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3
Definition date:	2011-04-27
Last modified:	2011-09-09
Identifier:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

3QO

3QO
Name:	4-benzylpyridine
Formula:	C12 H11 N
SMILES:	n1ccc(cc1)Cc2ccccc2
InChi:	InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
Definition date:	2011-02-16
Last modified:	2011-09-09
Identifier:	4-benzylpyridine

9PO

9PO
Name:	PYRIDINE-N-OXIDE
Formula:	C5 H5 N O
SMILES:	[O-][n+]1ccccc1
InChi:	InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
Definition date:	2011-03-16
Last modified:	2011-09-09
Identifier:	pyridine 1-oxide

ANK

ANK
Name:	9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
Formula:	C10 H17 N6 O12 P3
SMILES:	O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m0/s1
Definition date:	2010-09-13
Last modified:	2011-09-02
Identifier:	9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine

C0K

C0K
Name:	{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
Formula:	C11 H14 F2 N O5 P
SMILES:	Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O
InChi:	InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1
Definition date:	2011-04-13
Last modified:	2011-09-02
Identifier:	{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid

PB8

PB8
Name:	(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
Formula:	C38 H46 F2 N4 O4
SMILES:	Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5
InChi:	InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1
Definition date:	2011-06-24
Last modified:	2011-09-02
Identifier:	(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide

E1B

E1B
Name:	5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
Formula:	C20 H12 N4 O2
SMILES:	O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
InChi:	InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
Definition date:	2010-10-27
Last modified:	2011-09-02
Identifier:	5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

ZYD

ZYD
Name:	(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Formula:	C27 H44 O3
SMILES:	OC3C(=C)C(=C/C=C1CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
InChi:	InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
Definition date:	2010-10-27
Last modified:	2011-08-26
Identifier:	(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)

ZOO

ZOO
Name:	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Formula:	C22 H19 F4 N3 O2
SMILES:	O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C
InChi:	InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1
Definition date:	2010-09-01
Last modified:	2011-08-26
Identifier:	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one

RSV

RSV
Name:	6-(thiophen-3-yl)quinolin-2-amine
Formula:	C13 H10 N2 S
SMILES:	n3c2ccc(c1ccsc1)cc2ccc3N
InChi:	InChI=1S/C13H10N2S/c14-13-4-2-10-7-9(1-3-12(10)15-13)11-5-6-16-8-11/h1-8H,(H2,14,15)
Definition date:	2011-05-04
Last modified:	2011-08-26
Identifier:	6-(thiophen-3-yl)quinolin-2-amine

RTM

RTM
Name:	3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
Formula:	C19 H25 N3 O
SMILES:	O=C(N(C1CCCCC1)C)CCc2cc3ccccc3nc2N
InChi:	InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)
Definition date:	2011-05-04
Last modified:	2011-08-26
Identifier:	3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide

P88

P88
Name:	7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
Formula:	C31 H28 N2 O4
SMILES:	O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
InChi:	InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
Definition date:	2010-10-18
Last modified:	2011-08-26
Identifier:	7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid

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