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YKN
YKN
Name:2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE
Formula:C13 H9 F2 N3 O S
SMILES:FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2
InChi:InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3
Definition date:2011-05-31
Last modified:2011-08-12
Identifier:2-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole
AGT
AGT
Name:S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
Formula:C8 H20 N4 O2 S
SMILES:O=C(O)C(N)CSC(NCCCCN)N
InChi:InChI=1S/C8H20N4O2S/c9-3-1-2-4-12-8(11)15-5-6(10)7(13)14/h6,8,12H,1-5,9-11H2,(H,13,14)/t6-,8-/m0/s1
Definition date:2006-08-17
Last modified:2011-08-04
Identifier:S-{(S)-amino[(4-aminobutyl)amino]methyl}-L-cysteine
2GA
2GA
Name:2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE
Formula:C8 H10 N4 S3
SMILES:n2c(c(Sc1nnc(SC)s1)c(n2)C)C
InChi:InChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10)
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(methylsulfanyl)-1,3,4-thiadiazole
VRX
VRX
Name:(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID
Formula:C18 H15 F N2 O4 S
SMILES:O=C(O)C(NC1=NC(=O)C(S1)=Cc2oc(cc2)CC)c3ccc(F)cc3
InChi:InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1
Definition date:2006-08-02
Last modified:2011-06-04
Identifier:(2S)-({(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)ethanoic acid
RN8
RN8
Name:3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
Formula:C22 H16 N2 O4 S2
SMILES:N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3
InChi:InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)
Definition date:2011-04-26
Last modified:2011-06-04
Identifier:3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
TPP
TPP
Name:THIAMINE DIPHOSPHATE
Formula:C12 H19 N4 O7 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
InChi:InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
NYS
NYS
Name:S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
Formula:C11 H16 N2 O5 S
SMILES:O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN
InChi:InChI=1S/C11H16N2O5S/c12-3-8(15)5-1-7(14)10(16)9(2-5)19-4-6(13)11(17)18/h1-2,6,8,14-16H,3-4,12-13H2,(H,17,18)/t6-,8-/m0/s1
Definition date:2007-10-08
Last modified:2011-06-04
Identifier:S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
TPS
TPS
Name:THIAMIN PHOSPHATE
Formula:C12 H18 N4 O4 P S
SMILES:O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
InChi:InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium
S24
S24
Name:S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate
Formula:C7 H6 O4 S
SMILES:O=C(Sc1ccc(O)cc1O)O
InChi:InChI=1S/C7H6O4S/c8-4-1-2-6(5(9)3-4)12-7(10)11/h1-3,8-9H,(H,10,11)
Definition date:2007-12-20
Last modified:2011-06-04
Identifier:S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate
VSV
VSV
Name:N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID
Formula:C23 H21 N3 O7 S
SMILES:O=C1C(SC(=O)N1)=Cc3ccc(NCc2cc(C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3
InChi:InChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1
Definition date:2010-02-10
Last modified:2011-06-04
Identifier:N-({3-[({4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-D-glutamic acid
PNU
PNU
Name:6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE
Formula:C13 H11 Cl N4 O S
SMILES:Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C
InChi:InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
Definition date:2001-05-22
Last modified:2011-06-04
Identifier:6-chloro-2-{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine
Y8L
Y8L
Name:3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE
Formula:C19 H22 N6 O S
SMILES:O=C4SC(c3nc(/N=C2C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C
InChi:InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+
Definition date:2010-08-01
Last modified:2011-06-04
Identifier:3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one
U73
U73
Name:N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
Formula:C13 H15 N3 O S
SMILES:O=C(N=C1/SC(=CN1)C(C)C)Cc2cccnc2
InChi:InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)
Definition date:2005-06-06
Last modified:2011-06-04
Identifier:N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide
QJZ
QJZ
Name:N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
Formula:C14 H12 N4 O S2
SMILES:O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C
InChi:InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)
Definition date:2011-02-15
Last modified:2011-06-04
Identifier:N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
ZYT
ZYT
Name:2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
Formula:C9 H10 N2 O S2
SMILES:Oc1nc(SC)nc1Cc2sccc2
InChi:InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)
Definition date:2009-07-03
Last modified:2011-06-04
Identifier:2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
WWF
WWF
Name:C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
Formula:C17 H29 N4 O8 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)CC(C)C
InChi:InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t14-/m1/s1
Definition date:2004-11-16
Last modified:2011-06-04
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-1-hydroxy-3-methylbutyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
TEI
TEI
Name:2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID
Formula:C16 H16 N2 O3 S
SMILES:N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C
InChi:InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
Definition date:2002-11-12
Last modified:2011-06-04
Identifier:2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
ZZ3
ZZ3
Name:4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
Formula:C5 H8 N4 S
SMILES:S(c1nc(nc(n1)N)C)C
InChi:InChI=1S/C5H8N4S/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
Definition date:2009-05-08
Last modified:2011-06-04
Identifier:4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine
ZZ5
ZZ5
Name:3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
Formula:C17 H15 N5 O2 S
SMILES:N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3
InChi:InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
Definition date:2009-05-08
Last modified:2011-06-04
Identifier:3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
T04
T04
Name:2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid
Formula:C23 H20 F N3 O6 S2
SMILES:OC(=O)CC[CH](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3=O)ccc1F)C(O)=O
InChi:InChI=1S/C23H20FN3O6S2/c24-16-6-3-13(9-15(16)20(30)26-17(22(32)33)7-8-19(28)29)11-25-14-4-1-12(2-5-14)10-18-21(31)27-23(34)35-18/h1-6,9-10,17,25H,7-8,11H2,(H,26,30)(H,28,29)(H,32,33)(H,27,31,34)/b18-10-/t17-/m1/s1
Definition date:2011-01-20
Last modified:2011-06-04
Identifier:2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid
SLU
SLU
Name:5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
Formula:C21 H18 N8 O8 S3
SMILES:O=S(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)NC(=O)c4nc(sc4)c5nc6ccc(O)cc6s5
InChi:InChI=1S/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1
Definition date:2005-09-06
Last modified:2011-06-04
Identifier:5'-O-({[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl}sulfamoyl)adenosine
OXT
OXT
Name:3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17-TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-14,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
Formula:C34 H55 N11 O24 P5 S2
SMILES:O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(O)c2sc(c([n+]2Cc3cnc(nc3N)C)C)CCOP(=O)(O)OP(=O)(O)O)n4c5ncnc(N)c5nc4
InChi:InChI=1S/C34H54N11O24P5S2/c1-17-21(6-9-63-72(57,58)68-71(54,55)56)76-32(44(17)12-19-11-39-18(2)43-27(19)35)33(50)75-10-8-37-22(46)5-7-38-30(49)26(48)34(3,4)14-65-74(61,62)69-73(59,60)64-13-20-25(67-70(51,52)53)24(47)31(66-20)45-16-42-23-28(36)40-15-41-29(23)45/h11,15-16,20,24-26,31,33,47-48,50H,5-10,12-14H2,1-4H3,(H12-,35,36,37,38,39,40,41,43,46,49,51,52,53,54,55,56,57,58,59,60,61,62)/p+1/t20-,24-,25-,26+,31-,33-/m1/s1
Definition date:2007-02-26
Last modified:2011-06-04
Identifier:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-1,11,15,17-tetrahydroxy-12,12-dimethyl-15,17-dioxido-6,10-dioxo-14,16,18-trioxa-2-thia-5,9-diaza-15,17-diphosphanonadec-1-yl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium (non-preferred name)
XD9
XD9
Name:(4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
Formula:C12 H14 O5 S
SMILES:O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2
InChi:InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1
Definition date:2010-04-30
Last modified:2011-06-04
Identifier:(4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
TFL
TFL
Name:2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM
Formula:C16 H17 N2 O S
SMILES:Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3
InChi:InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
Definition date:2006-10-19
Last modified:2011-06-04
Identifier:2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
VXR
VXR
Name:(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE
Formula:C18 H15 F N6 O2 S
SMILES:Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=O)C(S3)=Cc4oc(cc4)CC
InChi:InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
Definition date:2006-08-15
Last modified:2011-06-04
Identifier:(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one

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