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WEF

WEF
Name:	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
Formula:	C21 H17 F3 N2 O4 S
SMILES:	O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
InChi:	InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
Definition date:	2014-09-25
Last modified:	2015-01-16
Release date:	2015-01-21
Identifier:	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine

WF4

WF4
Name:	4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
Formula:	C12 H8 F3 N O2 S
SMILES:	FC(F)(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2
InChi:	InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
Definition date:	2014-09-24
Last modified:	2015-01-16
Release date:	2015-01-21
Identifier:	4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

EG6

EG6
Name:	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine
Formula:	C15 H13 F3 N2 O4 S
SMILES:	O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)CO
InChi:	InChI=1S/C15H13F3N2O4S/c1-7-11(12(22)20-10(6-21)14(23)24)25-13(19-7)8-2-4-9(5-3-8)15(16,17)18/h2-5,10,21H,6H2,1H3,(H,20,22)(H,23,24)
Definition date:	2014-09-22
Last modified:	2015-01-16
Release date:	2015-01-21
Identifier:	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine

SVB

SVB
Name:	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
Formula:	C17 H17 Cl3 N4 O2 S2
SMILES:	O=C(NN1CCN(C)CC1)CN2C(=O)C(SC2=S)=Cc3c(Cl)ccc(Cl)c3Cl
InChi:	InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-
Definition date:	2014-04-09
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide

6FC

6FC
Name:	2'-trifluoromethylthio-2'-deoxycytidine
Formula:	C10 H15 F3 N3 O7 P S
SMILES:	FC(F)(F)SC2C(O)C(OC2N1C(=O)N=C(N)C=C1)COP(O)(O)O
InChi:	InChI=1S/C10H15F3N3O7PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,19-21,24H,3H2,(H2,14,15,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2013-11-20
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)cytidine

6FU

6FU
Name:	2'-trifluoromethylthio-2'-deoxyuridine
Formula:	C10 H14 F3 N2 O8 P S
SMILES:	FC(F)(F)SC2C(O)C(OC2N1C(=O)NC(=O)C=C1)COP(O)(O)O
InChi:	InChI=1S/C10H14F3N2O8PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)15-2-1-5(16)14-9(15)18/h1-2,4,6-8,17,19-21,24H,3H2,(H,14,16,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2013-11-20
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)uridine

39U

39U
Name:	2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
Formula:	C9 H13 N3 O S
SMILES:	O=C1NCC(Cc2nc(sc12)N)(C)C
InChi:	InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
Definition date:	2014-07-11
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one

CGV

CGV
Name:	S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
Formula:	C5 H9 N O5 S
SMILES:	O=C(O)C(O)SCC(C(=O)O)N
InChi:	InChI=1S/C5H9NO5S/c6-2(3(7)8)1-12-5(11)4(9)10/h2,5,11H,1,6H2,(H,7,8)(H,9,10)/t2-,5+/m0/s1
Definition date:	2014-01-22
Last modified:	2014-10-10
Release date:	2014-10-15
Identifier:	S-[(R)-carboxy(hydroxy)methyl]-L-cysteine

JV0

JV0
Name:	4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
Formula:	C25 H30 N2 S2
SMILES:	S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
InChi:	InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3
Definition date:	2012-04-04
Last modified:	2014-09-05
Release date:	2013-04-17
Identifier:	4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine

ZW3

ZW3
Name:	N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
Formula:	C13 H10 N4 O3 S
SMILES:	O=C1C(SC(=O)N1)=Cc3ccc2nc(NC(=O)C)cn2c3
InChi:	InChI=1S/C13H10N4O3S/c1-7(18)14-10-6-17-5-8(2-3-11(17)15-10)4-9-12(19)16-13(20)21-9/h2-6H,1H3,(H,14,18)(H,16,19,20)/b9-4-
Definition date:	2011-07-28
Last modified:	2014-09-05
Identifier:	N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide

T3C

T3C
Name:	2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
Formula:	C21 H24 N8 S
SMILES:	N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2)c3)c4sc(nc4C)NC
InChi:	InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
Definition date:	2012-10-02
Last modified:	2014-09-05
Release date:	2013-04-17
Identifier:	2-{[3-(1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

T3E

T3E
Name:	3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
Formula:	C16 H15 N7 O2 S2
SMILES:	O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC
InChi:	InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
Definition date:	2012-10-02
Last modified:	2014-09-05
Release date:	2013-01-04
Identifier:	3-({5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide

TLH

TLH
Name:	(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
Formula:	C12 H11 F3 O3 S
SMILES:	FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C
InChi:	InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1
Definition date:	2013-09-19
Last modified:	2014-09-05
Release date:	2013-10-09
Identifier:	(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-(trifluoroacetyl)thiophen-2(5H)-one

T6Q

T6Q
Name:	2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
Formula:	C23 H26 N8 O S
SMILES:	O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C
InChi:	InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)
Definition date:	2012-10-02
Last modified:	2014-09-05
Release date:	2013-01-04
Identifier:	2-{[3-(4-acetyl-1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

TMV

TMV
Name:	THIAMINE-PHOSPHOVANADATE
Formula:	C12 H21 N4 O8 P S V
SMILES:	O=P(O[V](O)(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
InChi:	InChI=1S/C12H17N4O4PS.4H2O.V/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13
Definition date:	2013-06-05
Last modified:	2014-09-05
Release date:	2013-07-17
Identifier:	For multi-component charged structures, a total zero charge is required!

VAB

VAB
Name:	4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
Formula:	C14 H14 N2 O3 S2
SMILES:	O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1
InChi:	InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
Definition date:	2012-02-15
Last modified:	2014-09-05
Identifier:	4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid

T9N

T9N
Name:	2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
Formula:	C16 H14 N6 O S
SMILES:	N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC
InChi:	InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)
Definition date:	2012-10-02
Last modified:	2014-09-05
Release date:	2013-01-04
Identifier:	2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

7RD

7RD
Name:	(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
Formula:	C14 H19 N3 O2 S
SMILES:	O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
InChi:	InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
Definition date:	2013-09-19
Last modified:	2014-09-05
Release date:	2013-10-09
Identifier:	(5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one

4YQ

4YQ
Name:	4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide
Formula:	C19 H26 N2 O4 S
SMILES:	O=C(c1sc(OCCO)nc1C2CC2)NC5C4CC3CC5CC(O)(C3)C4
InChi:	InChI=1S/C19H26N2O4S/c22-3-4-25-18-21-15(11-1-2-11)16(26-18)17(23)20-14-12-5-10-6-13(14)9-19(24,7-10)8-12/h10-14,22,24H,1-9H2,(H,20,23)/t10-,12-,13+,14-,19-
Definition date:	2013-09-23
Last modified:	2014-09-05
Release date:	2014-09-03
Identifier:	4-cyclopropyl-2-(2-hydroxyethoxy)-N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-1,3-thiazole-5-carboxamide

PGZ

PGZ
Name:	METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALACTOPYRANOSIDE
Formula:	C22 H28 N O8 P S
SMILES:	O=P(OC2C(NC(=O)c1ccc(cc1)C)C(O)C(OC2SC)CO)(OCc3ccccc3)O
InChi:	InChI=1S/C22H28NO8PS/c1-14-8-10-16(11-9-14)21(26)23-18-19(25)17(12-24)30-22(33-2)20(18)31-32(27,28)29-13-15-6-4-3-5-7-15/h3-11,17-20,22,24-25H,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-,18+,19+,20-,22+/m1/s1
Definition date:	2011-08-10
Last modified:	2014-09-05
Identifier:	methyl 2-O-[(S)-(benzyloxy)(hydroxy)phosphoryl]-3-deoxy-3-[(4-methylbenzoyl)amino]-1-thio-beta-D-galactopyranoside

91F

91F
Name:	2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
Formula:	C15 H12 N2 O S
SMILES:	O=C2c3ccccc3N=C(c1ccc(SC)cc1)N2
InChi:	InChI=1S/C15H12N2OS/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-[4-(methylsulfanyl)phenyl]quinazolin-4(3H)-one

2GN

2GN
Name:	N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide
Formula:	C27 H24 Cl2 N8 O4 S2
SMILES:	O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6
InChi:	InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)
Definition date:	2013-02-05
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	2,4-dichloro-N-{3-cyano-6-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-5-(morpholin-4-ylsulfonyl)benzamide

AJ1

AJ1
Name:	N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE
Formula:	C10 H11 N3 O S
SMILES:	O=C(Nc1ccc2nc(sc2c1)NC)C
InChi:	InChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)
Definition date:	2012-02-15
Last modified:	2014-09-05
Identifier:	N-[2-(methylamino)-1,3-benzothiazol-6-yl]acetamide

AWF

AWF
Name:	2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Formula:	C22 H23 F N6 O2 S
SMILES:	Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C
InChi:	InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
Definition date:	2013-10-28
Last modified:	2014-09-05
Release date:	2014-01-29
Identifier:	2-[5-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol

IGM

IGM
Name:	2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
Formula:	C26 H24 Cl2 N4 O5 S2
SMILES:	O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5
InChi:	InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)
Definition date:	2013-02-05
Last modified:	2014-09-05
Release date:	2013-07-03
Identifier:	2,4-dichloro-N-[3-cyano-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide

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