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CEE

CEE
Name:	(2-chloroethyl)benzene
Formula:	C8 H9 Cl
SMILES:	ClCCc1ccccc1
InChi:	InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Definition date:	2009-02-16
Last modified:	2011-06-04
Identifier:	(2-chloroethyl)benzene

TH0

TH0
Name:	4-MERCAPTOBENZENE-1,3-DIOL
Formula:	C6 H6 O2 S
SMILES:	Oc1ccc(S)c(O)c1
InChi:	InChI=1S/C6H6O2S/c7-4-1-2-6(9)5(8)3-4/h1-3,7-9H
Definition date:	2007-02-28
Last modified:	2011-06-04
Identifier:	4-sulfanylbenzene-1,3-diol

TMA

TMA
Name:	TETRAMETHYLAMMONIUM ION
Formula:	C4 H12 N
SMILES:	C[N+](C)(C)C
InChi:	InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
Definition date:	2000-03-14
Last modified:	2011-06-04
Identifier:	N,N,N-trimethylmethanaminium

TMM

TMM
Name:	1,3,5-BENZENETRICARBOXYLIC ACID
Formula:	C9 H6 O6
SMILES:	O=C(O)c1cc(cc(C(=O)O)c1)C(=O)O
InChi:	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	benzene-1,3,5-tricarboxylic acid

TNT

TNT
Name:	1,3-BIS(AMIDINOPHENOXY)PROPANE
Formula:	C17 H20 N4 O2
SMILES:	O(c1ccc(cc1)C(=[N@H])N)CCCOc2ccc(C(=[N@H])N)cc2
InChi:	InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4,4'-[propane-1,3-diylbis(oxy)]dibenzenecarboximidamide

GP6

GP6
Name:	1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
Formula:	C14 H13 Cl N4 O
SMILES:	Clc2ccc(NC(=O)Nc1ccc(C(=[N@H])N)cc1)cc2
InChi:	InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-{[(4-chlorophenyl)carbamoyl]amino}benzenecarboximidamide

GP8

GP8
Name:	1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA
Formula:	C20 H18 N4 O2
SMILES:	O=C(Nc1ccc(C(=[N@H])N)cc1)Nc3ccc(Oc2ccccc2)cc3
InChi:	InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-{[(4-phenoxyphenyl)carbamoyl]amino}benzenecarboximidamide

TRJ

TRJ
Name:	META-DI(AMINOMETHYL)BENZENE
Formula:	C8 H12 N2
SMILES:	NCc1cccc(c1)CN
InChi:	InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
Definition date:	2000-09-12
Last modified:	2011-06-04
Identifier:	benzene-1,3-diyldimethanamine

TSU

TSU
Name:	PARA-TOLUENE SULFONATE
Formula:	C7 H8 O3 S
SMILES:	O=S(=O)(O)c1ccc(cc1)C
InChi:	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-methylbenzenesulfonic acid

IZ1

IZ1
Name:	N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
Formula:	C27 H23 F3 N4 O5 S2
SMILES:	O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2)cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5
InChi:	InChI=1S/C27H23F3N4O5S2/c28-27(29,30)20-7-4-8-21(14-20)40(36,37)33-22(26-31-16-23(32-26)18-5-2-1-3-6-18)13-17-9-11-19(12-10-17)24-15-25(35)34-41(24,38)39/h1-12,14,16,22,24,33H,13,15H2,(H,31,32)(H,34,35)/t22-,24-/m0/s1
Definition date:	2007-10-27
Last modified:	2011-06-04
Identifier:	N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide

IZ2

IZ2
Name:	N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide
Formula:	C28 H25 F3 N4 O5 S2
SMILES:	O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5
InChi:	InChI=1S/C28H25F3N4O5S2/c29-28(30,31)21-7-4-8-23(15-21)41(37,38)34-24(27-32-17-22(33-27)13-18-5-2-1-3-6-18)14-19-9-11-20(12-10-19)25-16-26(36)35-42(25,39)40/h1-12,15,17,24-25,34H,13-14,16H2,(H,32,33)(H,35,36)/t24-,25-/m0/s1
Definition date:	2007-10-27
Last modified:	2011-06-04
Identifier:	N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide

IZ3

IZ3
Name:	3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide
Formula:	C27 H22 F2 N4 O5 S2
SMILES:	Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=NC(=C=N4)Cc5ccccc5F
InChi:	InChI=1S/C27H22F2N4O5S2/c28-20-5-3-6-22(14-20)39(35,36)32-24(27-30-16-21(31-27)13-19-4-1-2-7-23(19)29)12-17-8-10-18(11-9-17)25-15-26(34)33-40(25,37)38/h1-11,14,24-25,32H,12-13,15H2,(H,33,34)/t24-,25-/m0/s1
Definition date:	2007-10-27
Last modified:	2011-06-04
Identifier:	3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide

IZ4

IZ4
Name:	N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
Formula:	C28 H29 F N4 O5 S2
SMILES:	O=C5NS(=O)(=O)C(c1ccc(cc1)CC(C3=NC(CCc2ccccc2)CN3)NS(=O)(=O)c4cccc(F)c4)C5
InChi:	InChI=1S/C28H29FN4O5S2/c29-22-7-4-8-24(16-22)39(35,36)32-25(28-30-18-23(31-28)14-11-19-5-2-1-3-6-19)15-20-9-12-21(13-10-20)26-17-27(34)33-40(26,37)38/h1-10,12-13,16,23,25-26,32H,11,14-15,17-18H2,(H,30,31)(H,33,34)/t23-,25+,26+/m1/s1
Definition date:	2007-10-27
Last modified:	2011-06-04
Identifier:	N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide

IZ5

IZ5
Name:	N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
Formula:	C29 H29 F N4 O5 S2
SMILES:	O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)CCCc3ccccc3)NS(=O)(=O)c4cccc(F)c4)C5
InChi:	InChI=1S/C29H29FN4O5S2/c30-23-9-5-11-25(17-23)40(36,37)33-26(29-31-19-24(32-29)10-4-8-20-6-2-1-3-7-20)16-21-12-14-22(15-13-21)27-18-28(35)34-41(27,38)39/h1-3,5-7,9,11-15,17,19,26-27,33H,4,8,10,16,18H2,(H,31,32)(H,34,35)/t26-,27-/m0/s1
Definition date:	2007-10-27
Last modified:	2011-06-04
Identifier:	N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide

J28

J28
Name:	5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
Formula:	C15 H17 N3 O4 S
SMILES:	O=S(=O)(O)c2cc(/N=N/c1cc(c(O)cc1N)C)c(cc2C)C
InChi:	InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+
Definition date:	2011-01-05
Last modified:	2011-06-04
Identifier:	5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid

U12

U12
Name:	5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
Formula:	C10 H7 F3 N6
SMILES:	FC(F)(F)c2cccc(/N=N/C=1C(=[N@H])N=NC=1N)c2
InChi:	InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+
Definition date:	2006-03-29
Last modified:	2011-06-04
Identifier:	(3Z)-3-imino-4-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine

U13

U13
Name:	4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE
Formula:	C9 H7 F N6
SMILES:	Fc2ccc(/N=N/C=1C(=[N@H])N=NC=1N)cc2
InChi:	InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11H,12H2/b11-8+,14-13+
Definition date:	2006-03-29
Last modified:	2011-06-04
Identifier:	(3E)-4-[(E)-(4-fluorophenyl)diazenyl]-3-imino-3H-pyrazol-5-amine

U14

U14
Name:	3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID
Formula:	C10 H8 N6 O2
SMILES:	O=C(O)c2cc(/N=N/C=1C(=[N@H])N=NC=1N)ccc2
InChi:	InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11H,12H2,(H,17,18)/b11-8-,14-13+
Definition date:	2006-04-03
Last modified:	2011-06-04
Identifier:	3-{(E)-[(3Z)-5-amino-3-imino-3H-pyrazol-4-yl]diazenyl}benzoic acid

U19

U19
Name:	5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
Formula:	C10 H7 F3 N6
SMILES:	FC(F)(F)c2c(/N=N/C=1C(=[N@H])N=NC=1N)cccc2
InChi:	InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8-,17-16+
Definition date:	2006-04-03
Last modified:	2011-06-04
Identifier:	(3Z)-3-imino-4-{(E)-[2-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine

J45

J45
Name:	4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
Formula:	C10 H8 Cl N5 O4 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2ncnc(Cl)c2[N+]([O-])=O
InChi:	InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
Definition date:	2010-03-29
Last modified:	2011-06-04
Identifier:	4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide

J74

J74
Name:	4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
Formula:	C12 H12 Cl N5 O4 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(Cl)c2[N+]([O-])=O
InChi:	InChI=1S/C12H12ClN5O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H,15,16,17)
Definition date:	2010-03-18
Last modified:	2011-06-04
Identifier:	4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide

U55

U55
Name:	4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
Formula:	C10 H11 N5 O2 S
SMILES:	O=S(=O)(N)c2ccc(Nc1ncnc(N)c1)cc2
InChi:	InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
Definition date:	2001-08-21
Last modified:	2011-06-04
Identifier:	4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide

43B

43B
Name:	3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
Formula:	C36 H30 N4 O5 S3
SMILES:	[O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6
InChi:	InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)
Definition date:	2005-03-09
Last modified:	2011-06-04
Identifier:	N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide

43P

43P
Name:	4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE
Formula:	C14 H14 N4 O2
SMILES:	n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC
InChi:	InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
Definition date:	2005-02-01
Last modified:	2011-06-04
Identifier:	4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

444

444
Name:	N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
Formula:	C17 H12 F9 N O3 S
SMILES:	O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
InChi:	InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
Definition date:	2003-07-18
Last modified:	2011-06-04
Identifier:	N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide

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