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165
165
Name:N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE
Formula:C28 H35 N5 O4 S2
SMILES:O=S(=O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N)CC4CCCCC4)Cc5ccccc5
InChi:InChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1
Definition date:2004-02-17
Last modified:2011-06-04
Identifier:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide
16X
16X
Name:4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine
Formula:C14 H12 N6 O2 S
SMILES:n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4
InChi:InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20-21-22-20/h2-7H,1H3,(H2,15,17)(H,16,18,19)
Definition date:2010-01-29
Last modified:2011-06-04
Identifier:4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine
H11
H11
Name:(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
Formula:C15 H26 N2 O S
SMILES:O=C1N=C(SC1(CCC)C)NC2CCCCCCC2
InChi:InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
Definition date:2008-01-27
Last modified:2011-06-04
Identifier:(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
632
632
Name:2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
Formula:C23 H28 N8 O3 S2
SMILES:O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N
InChi:InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
Definition date:2005-06-03
Last modified:2011-06-04
Identifier:2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
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)
P1L
P1L
Name:S-PALMITOYL-L-CYSTEINE
Formula:C19 H37 N O3 S
SMILES:O=C(O)C(N)CSC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
Definition date:2005-09-03
Last modified:2011-06-04
Identifier:S-hexadecanoyl-L-cysteine
786
786
Name:(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
Formula:C24 H30 N6 O6 S2
SMILES:O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O)N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4
InChi:InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1
Definition date:2010-08-03
Last modified:2011-06-04
Identifier:(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
5BM
5BM
Name:(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
Formula:C18 H16 N6 S2
SMILES:N#CC(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N
InChi:InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
Definition date:2008-10-13
Last modified:2011-06-04
Identifier:(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
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
F3F
F3F
Name:S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
Formula:C16 H8 F3 N3 O2 S
SMILES:FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
InChi:InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
Definition date:2006-05-16
Last modified:2011-06-04
Identifier:S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
82X
82X
Name:3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
Formula:C28 H21 Cl2 N O4 S
SMILES:Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C
InChi:InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
Definition date:2009-05-06
Last modified:2011-06-04
Identifier:3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
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
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
HTD
HTD
Name:2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate
Formula:C12 H18 N4 O7 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCC=2SC3Nc1nc(ncc1CN3C=2C)C
InChi:InChI=1S/C12H18N4O7P2S/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)26-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,12H,3-4,6H2,1-2H3,(H,20,21)(H,13,14,15)(H2,17,18,19)/t12-/m1/s1
Definition date:2010-04-28
Last modified:2011-06-04
Identifier:2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate
HTI
HTI
Name:(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERINE
Formula:C7 H14 N2 O5 S
SMILES:O=C(O)C(N)CSC(O)CC(C(=O)O)N
InChi:InChI=1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1
Definition date:2003-03-04
Last modified:2011-06-04
Identifier:(4R)-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-homoserine
53A
53A
Name:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
Formula:C18 H20 N4 O5 S
SMILES:O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
InChi:InChI=1S/C18H20N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14,20-21H,4-5H2,1-3H3/t14-/m1/s1
Definition date:2009-03-27
Last modified:2011-06-04
Identifier:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
Q80
Q80
Name:2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
Formula:C22 H21 Cl F3 N3 O2 S
SMILES:FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4
InChi:InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
Definition date:2009-06-04
Last modified:2011-06-04
Identifier:2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
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)
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
RW4
RW4
Name:3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C27 H26 N10 S
SMILES:n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5
InChi:InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)
Definition date:2009-11-09
Last modified:2011-06-04
Identifier:3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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
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
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

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