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DYS

DYS
Name:	S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine
Formula:	C11 H16 N2 O4 S
SMILES:	O=C(O)C(N)CSc1cc(cc(O)c1O)CCN
InChi:	InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/t7-/m0/s1
Definition date:	2007-10-08
Last modified:	2011-06-04
Identifier:	S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine

HBT

HBT
Name:	(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:	C17 H17 N3 O4 S
SMILES:	[O-][N+](=O)c1ccccc1C(=O)Nc2sc3c(c2C(=O)N)CCC(C3)C
InChi:	InChI=1S/C17H17N3O4S/c1-9-6-7-11-13(8-9)25-17(14(11)15(18)21)19-16(22)10-4-2-3-5-12(10)20(23)24/h2-5,9H,6-8H2,1H3,(H2,18,21)(H,19,22)/t9-/m0/s1
Definition date:	2009-06-02
Last modified:	2011-06-04
Identifier:	(6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

JQ1

JQ1
Name:	(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Formula:	C23 H26 Cl N4 O2 S
SMILES:	O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4
InChi:	InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1
Definition date:	2010-05-10
Last modified:	2011-06-04
Identifier:	(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

2CS

2CS
Name:	3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
Formula:	C34 H35 Cl N2 O3 S
SMILES:	O=C(O)C(C)(C)Cc4c(SC(C)(C)C)c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(Cl)cc5
InChi:	InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
Definition date:	2007-06-15
Last modified:	2011-06-04
Identifier:	3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

8PA

8PA
Name:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
Formula:	C20 H26 N5 O8 P2 S
SMILES:	O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)C=Cc3cccnc3
InChi:	InChI=1S/C20H25N5O8P2S/c1-13-18(7-9-32-35(30,31)33-34(27,28)29)36-20(17(26)6-5-15-4-3-8-22-10-15)25(13)12-16-11-23-14(2)24-19(16)21/h3-6,8,10-11,17,26H,7,9,12H2,1-2H3,(H4-,21,23,24,27,28,29,30,31)/p+1/b6-5+/t17-/m0/s1
Definition date:	2008-11-07
Last modified:	2011-06-04
Identifier:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium

AG8

AG8
Name:	S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
Formula:	C19 H37 N O6 P2 S
SMILES:	O=P(O)(OP(=O)(O)SC/C=C(/CCC=C(/C)CCC=C(/C)CCCN(C)C)C)O
InChi:	InChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+
Definition date:	2010-12-21
Last modified:	2011-06-04
Identifier:	S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate

FNM

FNM
Name:	(5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4H-imidazol-4-one
Formula:	C17 H17 N3 O S
SMILES:	CSC1=N[C](C)(C(=O)N1Nc2ccccc2)c3ccccc3
InChi:	InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1
Definition date:	2010-01-21
Last modified:	2011-06-04
Identifier:	(5S)-5-methyl-2-methylsulfanyl-5-phenyl-3-phenylazanyl-imidazol-4-one

FRS

FRS
Name:	1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea
Formula:	C18 H17 F3 N10 O2 S
SMILES:	O=C(N=C1/SC(=CN1)CCNc3ncnc(Nc2ncnn2)c3)Nc4cc(oc4C(F)(F)F)C
InChi:	InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea

2SK

2SK
Name:	(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
Formula:	C13 H19 N O3 S
SMILES:	OC2C(O)C(NCc1ccccc1)C(SC)C2O
InChi:	InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
Definition date:	2006-01-24
Last modified:	2011-06-04
Identifier:	(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

2T0

2T0
Name:	2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
Formula:	C11 H11 N2 O4 P S
SMILES:	O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3
InChi:	InChI=1S/C11H11N2O4PS/c12-11-13-10-8-5-7(17-18(14,15)16)3-1-6(8)2-4-9(10)19-11/h1,3,5H,2,4H2,(H2,12,13)(H2,14,15,16)
Definition date:	2009-05-11
Last modified:	2011-06-04
Identifier:	2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate

2T4

2T4
Name:	{[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
Formula:	C11 H11 N2 O4 P S
SMILES:	O=P(O)(O)COc1c2c(ccc1)Cc3sc(nc23)N
InChi:	InChI=1S/C11H11N2O4PS/c12-11-13-10-8(19-11)4-6-2-1-3-7(9(6)10)17-5-18(14,15)16/h1-3H,4-5H2,(H2,12,13)(H2,14,15,16)
Definition date:	2009-10-22
Last modified:	2011-06-04
Identifier:	{[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid

2TP

2TP
Name:	2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN DIPHOSPHATE
Formula:	C12 H19 N4 O8 P2 S
SMILES:	O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)NO
InChi:	InChI=1S/C12H18N4O8P2S/c1-8-11(3-4-23-26(21,22)24-25(18,19)20)27-7-16(8)6-10-5-13-9(2)14-12(10)15-17/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21,22)/p+1
Definition date:	2005-10-12
Last modified:	2011-06-04
Identifier:	3-{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

2XA

2XA
Name:	(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID
Formula:	C22 H20 Cl N O2 S
SMILES:	Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	(2R)-2-amino-3-[(4-chlorophenyl)-diphenyl-methyl]sulfanyl-propanoic acid

L03

L03
Name:	3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
Formula:	C9 H8 Cl N3 S
SMILES:	Clc1ccc(cc1)c2nnc(SC)n2
InChi:	InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
Definition date:	2004-11-01
Last modified:	2011-06-04
Identifier:	3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole

IPU

IPU
Name:	S-ISOPROPYL-ISOTHIOUREA
Formula:	C4 H10 N2 S
SMILES:	[N@H]=C(SC(C)C)N
InChi:	InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
Definition date:	2000-02-02
Last modified:	2011-06-04
Identifier:	1-methylethyl imidothiocarbamate

L9X

L9X
Name:	L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine
Formula:	C16 H24 N4 O8 S
SMILES:	CCN1C(=O)C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C1=O
InChi:	InChI=1S/C16H24N4O8S/c1-2-20-12(22)5-10(15(20)26)29-7-9(14(25)18-6-13(23)24)19-11(21)4-3-8(17)16(27)28/h8-10H,2-7,17H2,1H3,(H,18,25)(H,19,21)(H,23,24)(H,27,28)/t8-,9-,10+/m0/s1
Definition date:	2010-01-18
Last modified:	2011-06-04
Identifier:	2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3R)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

JJJ

JJJ
Name:	S-(pyridin-3-ylcarbonyl)-L-cysteine
Formula:	C9 H10 N2 O3 S
SMILES:	O=C(O)C(N)CSC(=O)c1cccnc1
InChi:	InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:	2010-08-06
Last modified:	2011-06-04
Identifier:	S-(pyridin-3-ylcarbonyl)-L-cysteine

JJK

JJK
Name:	S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
Formula:	C9 H12 N2 O3 S
SMILES:	O=C(O)C(N)CSC(O)c1cccnc1
InChi:	InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1
Definition date:	2010-08-06
Last modified:	2011-06-04
Identifier:	S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine

JJL

JJL
Name:	S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine
Formula:	C10 H14 N2 O4 S
SMILES:	O=C(O)C(N)CSC(O)c1cncc(OC)c1
InChi:	InChI=1S/C10H14N2O4S/c1-16-7-2-6(3-12-4-7)10(15)17-5-8(11)9(13)14/h2-4,8,10,15H,5,11H2,1H3,(H,13,14)/t8-,10-/m0/s1
Definition date:	2010-08-06
Last modified:	2011-06-04
Identifier:	S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine

3NM

3NM
Name:	4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
Formula:	C7 H10 N O6 P S
SMILES:	O=P(O)(O)OCCc1sc(nc1C)C(=O)O
InChi:	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
Definition date:	2010-07-13
Last modified:	2011-06-04
Identifier:	4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid

3SC

3SC
Name:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H12 Cl2 N6 S
SMILES:	Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl
InChi:	InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl thiocyanate

D7K

D7K
Name:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Formula:	C20 H28 N4 O11 P3 S
SMILES:	O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O
InChi:	InChI=1S/C20H27N4O11P3S/c1-13-17(9-10-34-38(31,32)35-37(28,29)30)39-19(24(13)12-15-11-22-14(2)23-18(15)21)20(25,36(26,27)33-3)16-7-5-4-6-8-16/h4-8,11,25H,9-10,12H2,1-3H3,(H5-,21,22,23,26,27,28,29,30,31,32)/p+1/t20-/m0/s1
Definition date:	2008-05-22
Last modified:	2011-06-04
Identifier:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

41A

41A
Name:	5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
Formula:	C13 H18 N2 O2 S
SMILES:	O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3
InChi:	InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
Definition date:	2008-07-09
Last modified:	2011-06-04
Identifier:	5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

430

430
Name:	5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide
Formula:	C21 H16 F3 N3 O2 S
SMILES:	FC(F)(F)c1ccccc1C(Oc4c(sc(n3cnc2ccccc23)c4)C(=O)N)C
InChi:	InChI=1S/C21H16F3N3O2S/c1-12(13-6-2-3-7-14(13)21(22,23)24)29-17-10-18(30-19(17)20(25)28)27-11-26-15-8-4-5-9-16(15)27/h2-12H,1H3,(H2,25,28)/t12-/m1/s1
Definition date:	2010-08-05
Last modified:	2011-06-04
Identifier:	5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide

MEE

MEE
Name:	METHANETHIOL
Formula:	C H4 S
SMILES:	SC
InChi:	InChI=1S/CH4S/c1-2/h2H,1H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	methanethiol

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