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0F1

0F1
Name:	3,6-dichloro-1-benzothiophene-2-carboxylic acid
Formula:	C9 H4 Cl2 O2 S
SMILES:	O=C(O)c2sc1cc(Cl)ccc1c2Cl
InChi:	InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
Definition date:	2011-12-30
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	3,6-dichloro-1-benzothiophene-2-carboxylic acid

TJF

TJF
Name:	4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile
Formula:	C21 H21 N7 O2 S
SMILES:	O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC
InChi:	InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)
Definition date:	2012-10-03
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile

17V

17V
Name:	2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
Formula:	C18 H18 N4 O2 S
SMILES:	O=C(N)c3cc4OCCc2c(sc(c1ncnn1C(C)C)c2)c4cc3
InChi:	InChI=1S/C18H18N4O2S/c1-10(2)22-18(20-9-21-22)15-8-11-5-6-24-14-7-12(17(19)23)3-4-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,23)
Definition date:	2012-10-29
Last modified:	2013-01-04
Release date:	2013-01-04
Identifier:	2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

2N6

2N6
Name:	4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C16 H14 N4 S
SMILES:	N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C
InChi:	InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)
Definition date:	2012-06-06
Last modified:	2012-10-19
Release date:	2012-10-19
Identifier:	4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

0RO

0RO
Name:	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
Formula:	C18 H25 N5 S2
SMILES:	N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23)CCC)CC4
InChi:	InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
Definition date:	2012-08-23
Last modified:	2012-10-05
Release date:	2012-10-05
Identifier:	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine

0S6

0S6
Name:	methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Formula:	C20 H19 Cl N4 O2 S
SMILES:	O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
InChi:	InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
Definition date:	2012-05-16
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

0VS

0VS
Name:	L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
Formula:	C21 H23 N3 O8 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
InChi:	InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
Definition date:	2012-07-13
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine

0NJ

0NJ
Name:	2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
Formula:	C14 H10 F N O S
SMILES:	Fc3ccccc3c1nc2ccc(OC)cc2s1
InChi:	InChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3
Definition date:	2012-03-18
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole

D1Q

D1Q
Name:	4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
Formula:	C26 H27 Cl N4 O4 S
SMILES:	Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C
InChi:	InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
Definition date:	2011-09-27
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid

D46

D46
Name:	N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
Formula:	C20 H19 Cl N4 O2 S2
SMILES:	Clc1sc(cc1)C(=O)NCc2ccccc2NC(=O)c3nc4c(s3)CN(CC4)C
InChi:	InChI=1S/C20H19ClN4O2S2/c1-25-9-8-14-16(11-25)29-20(24-14)19(27)23-13-5-3-2-4-12(13)10-22-18(26)15-6-7-17(21)28-15/h2-7H,8-11H2,1H3,(H,22,26)(H,23,27)
Definition date:	2011-09-28
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

E94

E94
Name:	4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
Formula:	C28 H27 Cl N6 O S
SMILES:	Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5
InChi:	InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)
Definition date:	2012-07-09
Last modified:	2012-08-24
Release date:	2012-08-24
Identifier:	4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile

RTZ

RTZ
Name:	10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
Formula:	C21 H26 N2 S2
SMILES:	S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
InChi:	InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1
Definition date:	2011-08-10
Last modified:	2012-08-03
Identifier:	10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine

0TE

0TE
Name:	chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
Formula:	C13 H11 Cl Cu N4 S2
SMILES:	Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
InChi:	InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11
Definition date:	2012-06-06
Last modified:	2012-07-27
Identifier:	chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper

18K

18K
Name:	N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
Formula:	C16 H18 N6 S
SMILES:	n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3
InChi:	InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
Definition date:	2011-07-15
Last modified:	2012-07-27
Identifier:	N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine

19K

19K
Name:	N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
Formula:	C17 H18 N6 O2 S
SMILES:	[O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:	InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
Definition date:	2011-08-16
Last modified:	2012-07-27
Identifier:	N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine

VHA

VHA
Name:	22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
Formula:	C21 H21 N3 O2 S
SMILES:	n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)c3)c4)C
InChi:	InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
Definition date:	2011-09-07
Last modified:	2012-07-13
Identifier:	22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine

7LI

7LI
Name:	(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
Formula:	C18 H23 N3 O3 S
SMILES:	O=C1C(SC(=O)N1)=Cc2cccc(OC(C)C)c2N3CCCC(N)C3
InChi:	InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1
Definition date:	2012-02-22
Last modified:	2012-07-06
Identifier:	(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione

CGK

CGK
Name:	3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
Formula:	C19 H27 N5 O16 P2 S
SMILES:	O=C(O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O
InChi:	InChI=1S/C19H27N5O16P2S/c20-15-10-16(22-5-21-15)24(6-23-10)17-13(29)11(27)7(37-17)3-35-41(31,32)40-42(33,34)36-4-8-12(28)14-18(38-8)43-19(30,39-14)2-1-9(25)26/h5-8,11-14,17-18,27-30H,1-4H2,(H,25,26)(H,31,32)(H,33,34)(H2,20,21,22)/t7-,8-,11-,12-,13-,14-,17-,18-,19-/m1/s1
Definition date:	2012-06-11
Last modified:	2012-06-15
Identifier:	3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name)

0RR

0RR
Name:	3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
Formula:	C21 H13 Cl3 N2 O4 S2
SMILES:	S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl
InChi:	InChI=1S/C21H13Cl3N2O4S2/c22-10-4-5-15-11(8-10)17(18-20(30)25(21(31)32-18)7-6-16(27)28)19(29)26(15)9-12-13(23)2-1-3-14(12)24/h1-5,8H,6-7,9H2,(H,27,28)/b18-17-
Definition date:	2012-05-07
Last modified:	2012-06-08
Identifier:	3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid

3T0

3T0
Name:	(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
Formula:	C19 H16 Br N O3 S
SMILES:	O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=Cc3cc(Br)ccc3OC
InChi:	InChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-
Definition date:	2011-08-04
Last modified:	2012-05-18
Identifier:	(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione

0JA

0JA
Name:	2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
Formula:	C27 H19 Cl F N5 O3 S
SMILES:	N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6
InChi:	InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
Definition date:	2012-01-20
Last modified:	2012-04-06
Identifier:	2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide

0FS

0FS
Name:	(5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione
Formula:	C11 H6 F3 N O2 S
SMILES:	O=C1C(SC(=O)N1)=Cc2cccc(c2)C(F)(F)F
InChi:	InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
Definition date:	2012-01-04
Last modified:	2012-03-16
Identifier:	(5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione

XAX

XAX
Name:	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
Formula:	C10 H13 Mo N5 O8 P S3
SMILES:	O=P(O)(O)OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)(=S)(O)SC=12)N
InChi:	InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19
Definition date:	2011-06-06
Last modified:	2012-02-17
Identifier:	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum

01U

01U
Name:	1,3-benzothiazole-2,6-diamine
Formula:	C7 H7 N3 S
SMILES:	n1c2ccc(cc2sc1N)N
InChi:	InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
Definition date:	2011-02-24
Last modified:	2012-01-13
Identifier:	1,3-benzothiazole-2,6-diamine

PTT

PTT
Name:	TUNGSTOPTERIN
Formula:	C21 H25 Mg N10 O13 P2 S4 W
SMILES:	O=P7(O)OCC2OC8Nc9nc(nc(OC)c9NC8C=1S[W]3(SC=12)(SC4=C(S3)C(OC5NC=6N=C(N)NC(=O)C=6NC45)COP(=O)(O)O[Mg]O7)O)N
InChi:	InChI=1S/C11H16N5O6PS2.C10H14N5O6PS2.Mg.H2O.W/c1-20-9-5-8(15-11(12)16-9)14-10-4(13-5)7(25)6(24)3(22-10)2-21-23(17,18)19
Definition date:	1999-07-08
Last modified:	2012-01-05
Identifier:	hydroxy-bis{mu-[(R)phosphate]}magnesiumtungsten

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