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AHZ

AHZ
Name:	ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID
Formula:	C17 H19 N6 O12 P2 S
SMILES:	O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
InChi:	InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
Definition date:	2003-12-09
Last modified:	2012-01-05
Identifier:	5'-O-[({[2-(2-carboxylato-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato}oxy)phosphinato]adenosine

AJ3

AJ3
Name:	3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
Formula:	C6 H10 O S2
SMILES:	O=S(CC=C)CC=CS
InChi:	InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
Definition date:	1999-07-08
Last modified:	2012-01-05
Identifier:	(1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol

J1A

J1A
Name:	5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
Formula:	C24 H32 N12 O4 S
SMILES:	O=C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)N
InChi:	InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1
Definition date:	2011-11-11
Last modified:	2011-12-30
Identifier:	5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine

J1B

J1B
Name:	5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
Formula:	C26 H38 N12 O4 S
SMILES:	O=C2NC(=NC=1NC(C(=NC=12)CNCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)(C)C)N
InChi:	InChI=1S/C26H38N12O4S/c1-26(2)15(33-17-21(36-26)34-25(28)35-23(17)41)9-29-5-8-37-6-3-13(4-7-37)43-10-14-18(39)19(40)24(42-14)38-12-32-16-20(27)30-11-31-22(16)38/h11-14,18-19,24,29,39-40H,3-10H2,1-2H3,(H2,27,30,31)(H4,28,34,35,36,41)/t14-,18-,19-,24-/m1/s1
Definition date:	2011-11-11
Last modified:	2011-12-30
Identifier:	5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine

J1C

J1C
Name:	5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
Formula:	C26 H36 N12 O5 S
SMILES:	O=C2NC(=NC=1NC(C(=NC=12)C(=O)NCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)(C)C)N
InChi:	InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
Definition date:	2011-11-11
Last modified:	2011-12-30
Identifier:	5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine

T26

T26
Name:	(2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID
Formula:	C23 H21 N3 O6 S2
SMILES:	OC(=O)CC[CH](NC(=O)c1cccc(NCc2ccc(cc2)C=C3SC(=S)NC3=O)c1)C(O)=O
InChi:	InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(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)/b18-10-/t17-/m1/s1
Definition date:	2010-12-09
Last modified:	2011-12-23
Identifier:	(2R)-2-[[3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylamino]phenyl]carbonylamino]pentanedioic acid

D90

D90
Name:	N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
Formula:	C23 H20 Cl N5 O2 S
SMILES:	Clc1cc2cc(nc2cc1)C(=O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C
InChi:	InChI=1S/C23H20ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,30)(H,27,31)
Definition date:	2011-01-18
Last modified:	2011-12-23
Identifier:	N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

M43

M43
Name:	(17[2]S)-17[2]-methylthio-coenzyme F43
Formula:	C43 H53 N6 Ni O13 S
SMILES:	O=C(O)CC%10c1n6C(=C9C8=N7C(CC4=N3[Ni+]67n2c(c1)C(C5(CC(=O)NC25CC3C(CCC(=O)O)C4(C)CC(=O)N)C)CCC(=O)O)C(CC(=O)O)C8CC(SC)C9=O)C%10CCC(=O)O
InChi:	InChI=1S/C43H54N6O13S.Ni/c1-41(16-30(44)50)22(5-8-33(54)55)27-15-43-42(2,17-31(51)49-43)23(6-9-34(56)57)26(48-43)13-24-19(11-35(58)59)18(4-7-32(52)53)38(46-24)37-39-21(10-28(63-3)40(37)62)20(12-36(60)61)25(47-39)14-29(41)45-27
Definition date:	2011-09-29
Last modified:	2011-11-25
Identifier:	{3,3',3''-[(1R,3S,4S,5S,8R,11S,13S,17S,18S,22S,23S,29S)-5-(2-amino-2-oxoethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-13-(methylsulfanyl)-14,25-dioxo-9,26,27,28,30-pentaazaheptacyclo[19.5.1.1~3,6~.1~8,11~.1~16,19~.0~1,23~.0~10,15~]triaconta-6(30),9,15,19,21(27)-pentaene-4,17,22-triyl-kappa~4~N~9~,N~27~,N~28~,N~30~]tripropanoato}nickel(1+) (non-preferred name)

07O

07O
Name:	S-[(2S)-2-phenylpropanoyl]-L-cysteine
Formula:	C12 H15 N O3 S
SMILES:	O=C(O)C(N)CSC(=O)C(c1ccccc1)C
InChi:	InChI=1S/C12H15NO3S/c1-8(9-5-3-2-4-6-9)12(16)17-7-10(13)11(14)15/h2-6,8,10H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1
Definition date:	2011-09-30
Last modified:	2011-10-21
Identifier:	S-[(2S)-2-phenylpropanoyl]-L-cysteine

J25

J25
Name:	diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
Formula:	C19 H22 N2 O5 S2
SMILES:	O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OCC)NC(=O)Cc3sccc3
InChi:	InChI=1S/C19H22N2O5S2/c1-3-25-18(23)16-13-7-8-21(19(24)26-4-2)11-14(13)28-17(16)20-15(22)10-12-6-5-9-27-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,22)
Definition date:	2011-07-08
Last modified:	2011-10-21
Identifier:	diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

JN4

JN4
Name:	ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Formula:	C21 H21 N3 O4 S
SMILES:	O=C(OC=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)NC=C)CC3
InChi:	InChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25)
Definition date:	2011-07-08
Last modified:	2011-10-21
Identifier:	ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

JN7

JN7
Name:	3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
Formula:	C22 H24 N2 O5 S2
SMILES:	O=C(OC=C)N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4sccc4
InChi:	InChI=1S/C22H24N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h2,5,8,11,14H,1,3-4,6-7,9-10,12-13H2,(H,23,25)
Definition date:	2011-07-08
Last modified:	2011-10-21
Identifier:	3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

JN8

JN8
Name:	cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Formula:	C22 H27 N3 O4 S2
SMILES:	O=C(OC1CCCC1)c2c4c(sc2NC(=O)Cc3sccc3)CN(C(=O)NCC)CC4
InChi:	InChI=1S/C22H27N3O4S2/c1-2-23-22(28)25-10-9-16-17(13-25)31-20(24-18(26)12-15-8-5-11-30-15)19(16)21(27)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,28)(H,24,26)
Definition date:	2011-07-08
Last modified:	2011-10-21
Identifier:	cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

N04

N04
Name:	(2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid
Formula:	C23 H20 N2 O8 S
SMILES:	OC(=O)CC[CH](NC(=O)c1cccc(COc2cccc(c2)C=C3SC(=O)NC3=O)c1)C(O)=O
InChi:	InChI=1S/C23H20N2O8S/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-33-16-6-2-3-13(10-16)11-18-21(29)25-23(32)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,32)/b18-11-/t17-/m1/s1
Definition date:	2011-01-20
Last modified:	2011-10-14
Identifier:	(2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid

N21

N21
Name:	(2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid
Formula:	C22 H20 N2 O9 S2
SMILES:	OC(=O)CC[CH](N[S](=O)(=O)c1ccc(COc2ccc(cc2)C=C3SC(=O)NC3=O)cc1)C(O)=O
InChi:	InChI=1S/C22H20N2O9S2/c25-19(26)10-9-17(21(28)29)24-35(31,32)16-7-3-14(4-8-16)12-33-15-5-1-13(2-6-15)11-18-20(27)23-22(30)34-18/h1-8,11,17,24H,9-10,12H2,(H,25,26)(H,28,29)(H,23,27,30)/b18-11-/t17-/m1/s1
Definition date:	2011-01-20
Last modified:	2011-10-14
Identifier:	(2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid

IT2

IT2
Name:	morpholine-4-carbodithioic acid
Formula:	C5 H9 N O S2
SMILES:	S=C(S)N1CCOCC1
InChi:	InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)
Definition date:	2010-10-11
Last modified:	2011-10-14
Identifier:	morpholine-4-carbodithioic acid

IT5

IT5
Name:	4-cyano-4-phenylpiperidine-1-carbodithioic acid
Formula:	C13 H14 N2 S2
SMILES:	S=C(S)N2CCC(C#N)(c1ccccc1)CC2
InChi:	InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17)
Definition date:	2010-10-12
Last modified:	2011-10-14
Identifier:	4-cyano-4-phenylpiperidine-1-carbodithioic acid

3EQ

3EQ
Name:	[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid
Formula:	C30 H31 N O5 S2
SMILES:	O=C(O)COc2c1c(cccc1)c(cc2)S(=O)(=O)N(c4cccc(c3ccc(SC)cc3)c4C)CCCC
InChi:	InChI=1S/C30H31NO5S2/c1-4-5-19-31(27-12-8-11-24(21(27)2)22-13-15-23(37-3)16-14-22)38(34,35)29-18-17-28(36-20-30(32)33)25-9-6-7-10-26(25)29/h6-18H,4-5,19-20H2,1-3H3,(H,32,33)
Definition date:	2010-11-01
Last modified:	2011-10-07
Identifier:	[(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]sulfamoyl}naphthalen-1-yl)oxy]acetic acid

MFM

MFM
Name:	(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
Formula:	C17 H12 Cl N O4 S2
SMILES:	S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
InChi:	InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
Definition date:	2005-06-15
Last modified:	2011-09-26
Identifier:	3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid

B2T

B2T
Name:	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:	C10 H9 Cl N4 S
SMILES:	Clc2c(c1nc(nc(SC)n1)N)cccc2
InChi:	InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15)
Definition date:	2011-08-03
Last modified:	2011-09-09
Identifier:	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

B2X

B2X
Name:	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:	C16 H13 Cl N4 O S
SMILES:	Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
InChi:	InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
Definition date:	2011-08-03
Last modified:	2011-09-09
Identifier:	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

M9F

M9F
Name:	(2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID
Formula:	C14 H25 N3 O6 S2
SMILES:	CS[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
InChi:	InChI=1S/C14H25N3O6S2/c1-7(25-2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1
Definition date:	2011-01-21
Last modified:	2011-08-26
Identifier:	(2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

DOY

DOY
Name:	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
Formula:	C17 H15 N O3 S
SMILES:	O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3
InChi:	InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
Definition date:	2010-10-09
Last modified:	2011-08-19
Identifier:	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

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

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221371

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