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26C

26C
Name:	2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
Formula:	C13 H8 F2 O2
SMILES:	Fc2cccc(F)c2c1ccc(C(=O)O)cc1
InChi:	InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
Definition date:	2005-12-02
Last modified:	2011-06-04
Identifier:	2',6'-difluorobiphenyl-4-carboxylic acid

26D

26D
Name:	PYRIDINE-2,6-DIAMINE
Formula:	C5 H7 N3
SMILES:	n1c(N)cccc1N
InChi:	InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)
Definition date:	2005-08-23
Last modified:	2011-06-04
Identifier:	pyridine-2,6-diamine

26F

26F
Name:	(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
Formula:	C26 H28 F3 N5 O7 S
SMILES:	O=S(=O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4
InChi:	InChI=1S/C26H28F3N5O7S/c1-38-18-6-4-17(5-7-18)15-30-24(35)21-16-33(22-14-23(39-2)32-25(31-22)40-3)12-13-34(21)42(36,37)20-10-8-19(9-11-20)41-26(27,28)29/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,30,35)/t21-/m1/s1
Definition date:	2011-02-12
Last modified:	2011-06-04
Identifier:	(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide

26S

26S
Name:	(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
Formula:	C27 H33 N5 O6 S
SMILES:	O=S(=O)(c1ccc(cc1)CC)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4
InChi:	InChI=1S/C27H33N5O6S/c1-5-19-8-12-22(13-9-19)39(34,35)32-15-14-31(24-16-25(37-3)30-27(29-24)38-4)18-23(32)26(33)28-17-20-6-10-21(36-2)11-7-20/h6-13,16,23H,5,14-15,17-18H2,1-4H3,(H,28,33)/t23-/m1/s1
Definition date:	2011-02-12
Last modified:	2011-06-04
Identifier:	(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide

272

272
Name:	4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
Formula:	C13 H9 N O4
SMILES:	n2oc1cc(O)ccc1c2c3ccc(O)cc3O
InChi:	InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
Definition date:	2004-08-02
Last modified:	2011-06-04
Identifier:	4-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol

276

276
Name:	4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
Formula:	C21 H15 Cl F3 N5 O2
SMILES:	FC(F)(F)c1cc(ccc1Cl)Nc4nc3ccc(Oc2ccnc(C(=O)NC)c2)cc3n4
InChi:	InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
Definition date:	2007-08-09
Last modified:	2011-06-04
Identifier:	4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

279

279
Name:	N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Formula:	C19 H22 N6 O3
SMILES:	O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NCC)C
InChi:	InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
Definition date:	2007-10-25
Last modified:	2011-06-04
Identifier:	N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

27A

27A
Name:	(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
Formula:	C13 H19 N5 S
SMILES:	S=C(/N=NCc2c(N1CCN(C)CC1)cccc2)N
InChi:	InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
Definition date:	2009-03-27
Last modified:	2011-06-04
Identifier:	(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

27P

27P
Name:	1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
Formula:	C19 H23 N O
SMILES:	O(c1ccc(cc1)Cc2ccccc2)CCN3CCCC3
InChi:	InChI=1S/C19H23NO/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
Definition date:	2008-12-11
Last modified:	2011-06-04
Identifier:	1-[2-(4-benzylphenoxy)ethyl]pyrrolidine

281

281
Name:	(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID
Formula:	C20 H25 N4 O6 P S2
SMILES:	O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C
InChi:	InChI=1S/C20H25N4O6PS2/c1-12(2)19(24-33(29,30)17-8-4-7-16-18(17)23-32-22-16)31(27,28)11-15(20(25)26)14-6-3-5-13(9-14)10-21/h3-9,12,15,19,24H,10-11,21H2,1-2H3,(H,25,26)(H,27,28)/t15-,19+/m0/s1
Definition date:	2007-04-26
Last modified:	2011-06-04
Identifier:	(2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid

283

283
Name:	(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL
Formula:	C14 H17 N O3 S2
SMILES:	O=S(=O)(c1ccc(OCC#CC)cc1)N2CCC(S)C2
InChi:	InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
Definition date:	2007-02-09
Last modified:	2011-06-04
Identifier:	(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol

284

284
Name:	(4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine
Formula:	C6 H12 N2
SMILES:	NC1=CC(C)CCN1
InChi:	InChI=1S/C6H12N2/c1-5-2-3-8-6(7)4-5/h4-5,8H,2-3,7H2,1H3/t5-/m0/s1
Definition date:	2007-10-24
Last modified:	2011-06-04
Identifier:	(4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine

285

285
Name:	(2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine
Formula:	C6 H13 N O
SMILES:	O1C(C)C(NC1C)C
InChi:	InChI=1S/C6H13NO/c1-4-5(2)8-6(3)7-4/h4-7H,1-3H3/t4-,5-,6-/m1/s1
Definition date:	2007-10-24
Last modified:	2011-06-04
Identifier:	(2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine

287

287
Name:	4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Formula:	C25 H26 N6 O3
SMILES:	O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NC(c4ccccc4)C)C
InChi:	InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1
Definition date:	2007-10-25
Last modified:	2011-06-04
Identifier:	4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

294

294
Name:	N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
Formula:	C19 H18 F3 N O6 S
SMILES:	O=S(=O)(c2ccc(Oc1ccc(cc1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3
InChi:	InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
Definition date:	2007-11-14
Last modified:	2011-06-04
Identifier:	N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide

295

295
Name:	(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
Formula:	C9 H9 F O4
SMILES:	Fc1ccc(cc1)C(O)C(O)C(=O)O
InChi:	InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1
Definition date:	2007-11-27
Last modified:	2011-06-04
Identifier:	(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

296

296
Name:	(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
Formula:	C10 H11 F2 N O3
SMILES:	O=C(O)C(F)(F)C(c1ccc(OC)cc1)N
InChi:	InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1
Definition date:	2007-11-27
Last modified:	2011-06-04
Identifier:	(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid

297

297
Name:	dodecane-1,12-diamine
Formula:	C12 H28 N2
SMILES:	NCCCCCCCCCCCCN
InChi:	InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2
Definition date:	2007-12-05
Last modified:	2011-06-04
Identifier:	dodecane-1,12-diamine

298

298
Name:	N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
Formula:	C12 H20 N2
SMILES:	N(=CC=CC)CCCC/N=C/C=CC
InChi:	InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10?
Definition date:	2007-12-05
Last modified:	2011-06-04
Identifier:	N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine

HXB

HXB
Name:	4'-methylthymidine 5'-(tetrahydrogen triphosphate)
Formula:	C11 H19 N2 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)C
InChi:	InChI=1S/C11H19N2O14P3/c1-6-4-13(10(16)12-9(6)15)8-3-7(14)11(2,25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,14H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,11+/m0/s1
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	4'-methylthymidine 5'-(tetrahydrogen triphosphate)

HXC

HXC
Name:	HEXANOYL-COENZYME A
Formula:	C27 H46 N7 O17 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCC
InChi:	InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	S-{(9R,13R,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} hexanethioate (non-preferred name)

HXH

HXH
Name:	(1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
Formula:	C19 H21 N O4
SMILES:	OC3C(NCc2ccc(Oc1ccccc1)cc2)C=CC(O)C3O
InChi:	InChI=1S/C19H21NO4/c21-17-11-10-16(18(22)19(17)23)20-12-13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-11,16-23H,12H2/t16-,17-,18+,19+/m1/s1
Definition date:	2008-10-06
Last modified:	2011-06-04
Identifier:	(1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol

HXP

HXP
Name:	3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
Formula:	C16 H14 O5
SMILES:	O=C(O)CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3
InChi:	InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid

HXS

HXS
Name:	4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
Formula:	C18 H22 O2
SMILES:	Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC
InChi:	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
Definition date:	2008-04-30
Last modified:	2011-06-04
Identifier:	4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol

HXZ

HXZ
Name:	4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
Formula:	C12 H21 N2 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)CC
InChi:	InChI=1S/C12H21N2O14P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)8(15)4-9(26-12)14-5-7(2)10(16)13-11(14)17/h5,8-9,15H,3-4,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,12+/m0/s1
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	4'-ethylthymidine 5'-(tetrahydrogen triphosphate)

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