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SUR

SUR
Name:	1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
Formula:	C9 H13 N2 O8 P S
SMILES:	O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
Definition date:	2000-11-21
Last modified:	2011-06-04
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

8XQ

8XQ
Name:	8-hydroxyquinoline-5-carboxylic acid
Formula:	C10 H7 N O3
SMILES:	O=C(O)c1ccc(O)c2ncccc12
InChi:	InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
Definition date:	2010-07-05
Last modified:	2011-06-04
Identifier:	8-hydroxyquinoline-5-carboxylic acid

SX1

SX1
Name:	2-amino-5-bromobenzoic acid
Formula:	C7 H6 Br N O2
SMILES:	Brc1cc(C(=O)O)c(N)cc1
InChi:	InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	2-amino-5-bromobenzoic acid

SX2

SX2
Name:	4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
Formula:	C9 H9 Br N2 O3
SMILES:	O=C(Nc1ncc(Br)cc1)CCC(=O)O
InChi:	InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid

SX3

SX3
Name:	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
Formula:	C14 H19 Br N2 O
SMILES:	O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
InChi:	InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

SX4

SX4
Name:	4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
Formula:	C18 H18 Br Cl N2 O
SMILES:	O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
InChi:	InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

SX5

SX5
Name:	4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid
Formula:	C18 H23 Br N2 O4
SMILES:	O=C(c1cc(Br)ccc1NC(=O)CCC(=O)O)N2CC(CC(C)C2)C
InChi:	InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid

SX6

SX6
Name:	N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
Formula:	C22 H30 Br N3 O4
SMILES:	O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2
InChi:	InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

SX8

SX8
Name:	6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
Formula:	C18 H13 N7 S
SMILES:	n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
InChi:	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
Definition date:	2008-07-09
Last modified:	2011-06-04
Identifier:	6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

SXD

SXD
Name:	N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C17 H31 N2 O9 P S
SMILES:	O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1
Definition date:	2009-04-02
Last modified:	2011-06-04
Identifier:	N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

SXK

SXK
Name:	[(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
Formula:	C14 H10 F2 O3
SMILES:	Fc2ccc(c1ccc(OCC(=O)O)cc1)c(F)c2
InChi:	InChI=1S/C14H10F2O3/c15-10-3-6-12(13(16)7-10)9-1-4-11(5-2-9)19-8-14(17)18/h1-7H,8H2,(H,17,18)
Definition date:	2010-08-05
Last modified:	2011-06-04
Identifier:	[(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid

SXV

SXV
Name:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C15 H29 N2 O8 P S
SMILES:	O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1
Definition date:	2009-04-01
Last modified:	2011-06-04
Identifier:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide

SY1

SY1
Name:	2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
Formula:	C21 H21 N5 O
SMILES:	N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4
InChi:	InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
Definition date:	2007-03-08
Last modified:	2011-06-04
Identifier:	2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile

902

902
Name:	{[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID
Formula:	C25 H25 Br N6 O5 S2
SMILES:	O=S(=O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)c3nnnn3)CC4)Cc5ccccc5
InChi:	InChI=1S/C25H25BrN6O5S2/c26-21-22(37-14-20(33)34)24(25-28-30-31-29-25)38-23(21)17-7-4-8-19(13-17)27-18-9-11-32(12-10-18)39(35,36)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,33,34)(H,28,29,30,31)
Definition date:	2006-11-09
Last modified:	2011-06-04
Identifier:	{[5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy}acetic acid

SY9

SY9
Name:	STRYCHNINE
Formula:	C21 H22 N2 O2
SMILES:	O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[CH]2[CH]5N1c7ccccc67
InChi:	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
Definition date:	2010-11-19
Last modified:	2011-06-04

SYC

SYC
Name:	(pyridin-2-ylmethyl)phosphonic acid
Formula:	C6 H8 N O3 P
SMILES:	O=P(O)(O)Cc1ncccc1
InChi:	InChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)
Definition date:	2010-09-14
Last modified:	2011-06-04
Identifier:	(pyridin-2-ylmethyl)phosphonic acid

SYD

SYD
Name:	[(5-phenylpyridin-2-yl)methyl]phosphonic acid
Formula:	C12 H12 N O3 P
SMILES:	O=P(O)(O)Cc1ncc(cc1)c2ccccc2
InChi:	InChI=1S/C12H12NO3P/c14-17(15,16)9-12-7-6-11(8-13-12)10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,15,16)
Definition date:	2010-09-14
Last modified:	2011-06-04
Identifier:	[(5-phenylpyridin-2-yl)methyl]phosphonic acid

SYE

SYE
Name:	(quinolin-2-ylmethyl)phosphonic acid
Formula:	C10 H10 N O3 P
SMILES:	O=P(O)(O)Cc1nc2ccccc2cc1
InChi:	InChI=1S/C10H10NO3P/c12-15(13,14)7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6H,7H2,(H2,12,13,14)
Definition date:	2010-09-14
Last modified:	2011-06-04
Identifier:	(quinolin-2-ylmethyl)phosphonic acid

SYO

SYO
Name:	[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
Formula:	C19 H37 N2 O8 P S
SMILES:	O=C(NCCSCCC(=O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m1/s1
Definition date:	2009-10-15
Last modified:	2011-06-04
Identifier:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxooctyl)sulfanyl]ethyl}-beta-alaninamide

SYP

SYP
Name:	N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
Formula:	C11 H19 N5 O S
SMILES:	O=C(NCCNc1ncnc(c1)NCCS)CC
InChi:	InChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)
Definition date:	2010-12-13
Last modified:	2011-06-04
Identifier:	N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide

SYR

SYR
Name:	SYRINGATE
Formula:	C10 H12 O5
SMILES:	O=C(OC)c1cc(OC)c(O)c(OC)c1
InChi:	InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
Definition date:	2004-10-30
Last modified:	2011-06-04
Identifier:	methyl 4-hydroxy-3,5-dimethoxybenzoate

SYY

SYY
Name:	methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
Formula:	C12 H11 N O3 S2
SMILES:	O=C(Nc1c(scc1)C(=O)OC)Cc2sccc2
InChi:	InChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14)
Definition date:	2010-09-23
Last modified:	2011-06-04
Identifier:	methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate

910

910
Name:	5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
Formula:	C20 H16 Br N O5 S
SMILES:	O=C(O)c3sc(c1cc(ccc1)NCc2ccccc2)c(Br)c3OCC(=O)O
InChi:	InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
Definition date:	2006-06-20
Last modified:	2011-06-04
Identifier:	5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

SZH

SZH
Name:	(2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate
Formula:	C13 H25 F3 N2 O9 P2
SMILES:	C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)COC(=O)[CH](NN)C(F)(F)F
InChi:	InChI=1S/C13H25F3N2O9P2/c1-9(6-7-26-29(23,24)27-28(20,21)22)4-3-5-10(2)8-25-12(19)11(18-17)13(14,15)16/h6,10-11,18H,3-5,7-8,17H2,1-2H3,(H,23,24)(H2,20,21,22)/b9-6+/t10-,11?/m0/s1
Definition date:	2009-11-30
Last modified:	2011-06-04
Identifier:	[(E,2S)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethyl-oct-6-enyl] 3,3,3-trifluoro-2-hydrazinyl-propanoate

91U

91U
Name:	N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:	C23 H32 Cl N3 O3
SMILES:	O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3
InChi:	InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
Definition date:	2008-11-06
Last modified:	2011-06-04
Identifier:	N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

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