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735

735
Name:	2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID
Formula:	C23 H21 F3 N2 O4 S
SMILES:	O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C
InChi:	InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
Definition date:	2007-03-21
Last modified:	2011-06-04
Identifier:	2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid

B23

B23
Name:	5-(2-NITROPHENYL)-2-FUROIC ACID
Formula:	C11 H7 N O5
SMILES:	O=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2
InChi:	InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
Definition date:	2007-06-26
Last modified:	2011-06-04
Identifier:	5-(2-nitrophenyl)furan-2-carboxylic acid

736

736
Name:	(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
Formula:	C24 H29 Cl N4 O2 S
SMILES:	O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
InChi:	InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
Definition date:	2005-10-27
Last modified:	2011-06-04
Identifier:	(11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine

738

738
Name:	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
Formula:	C16 H13 F N2 O S
SMILES:	Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3
InChi:	InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
Definition date:	2006-12-07
Last modified:	2011-06-04
Identifier:	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide

B2D

B2D
Name:	7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
Formula:	C21 H17 N7 O
SMILES:	n1nc4ccc(nn4c1CNc2c3ncc(OC)cc3ncc2)c5ccccc5
InChi:	InChI=1S/C21H17N7O/c1-29-15-11-18-21(24-12-15)17(9-10-22-18)23-13-20-26-25-19-8-7-16(27-28(19)20)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23)
Definition date:	2009-07-09
Last modified:	2011-06-04
Identifier:	7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine

B2M

B2M
Name:	6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide
Formula:	C18 H12 Br Cl2 N3 O2
SMILES:	Clc1cc(c(O)c(Cl)c1)C=N/NC(=O)c2c3cc(Br)ccc3nc(c2)C
InChi:	InChI=1S/C18H12BrCl2N3O2/c1-9-4-14(13-6-11(19)2-3-16(13)23-9)18(26)24-22-8-10-5-12(20)7-15(21)17(10)25/h2-8,25H,1H3,(H,24,26)/b22-8-
Definition date:	2008-06-20
Last modified:	2011-06-04
Identifier:	6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide

73Q

73Q
Name:	6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
Formula:	C12 H10 Cl N3 O2
SMILES:	Clc3cc2C(=O)c1c(nn(c1N(O)c2cc3)C)C
InChi:	InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
Definition date:	2006-04-10
Last modified:	2011-06-04
Identifier:	6-chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-b]quinolin-4-one

B2Q

B2Q
Name:	(2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
Formula:	C19 H30 N2 O2
SMILES:	CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1N
InChi:	InChI=1S/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16+,17-/m1/s1
Definition date:	2009-12-02
Last modified:	2011-06-04
Identifier:	(2S,3R,5S,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

B2S

B2S
Name:	(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
Formula:	C15 H20 O6
SMILES:	O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C
InChi:	InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1
Definition date:	2007-11-26
Last modified:	2011-06-04
Identifier:	(3alpha,7beta)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one

740

740
Name:	N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
Formula:	C23 H27 N5 O3 S
SMILES:	O=S5(=O)N(c1ccc2c(c1)c(nn2)NC(=O)Cc4ccc(N3CCCCC3)cc4)CCC5
InChi:	InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
Definition date:	2007-09-14
Last modified:	2011-06-04
Identifier:	N-[5-(1,1-dioxidoisothiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)acetamide

741

741
Name:	4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile
Formula:	C27 H29 Cl N6 O3 S
SMILES:	N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4
InChi:	InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)
Definition date:	2008-11-06
Last modified:	2011-06-04
Identifier:	4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}amino)-7-{3-[(2-hydroxyethyl)(methyl)amino]propoxy}-6-methoxyquinoline-3-carbonitrile

742

742
Name:	(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
Formula:	C16 H38 O6 P3
SMILES:	O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)(O)O
InChi:	InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
Definition date:	2007-09-04
Last modified:	2011-06-04
Identifier:	(2,2-diphosphonoethyl)(dodecyl)dimethylphosphonium

B30

B30
Name:	{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
Formula:	C13 H15 Cu N3 O7 S
SMILES:	O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
InChi:	InChI=1S/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20
Definition date:	2006-03-27
Last modified:	2011-06-04
Identifier:	{2,2'-[(2-{[(4-sulfamoylphenyl)carbonyl]amino}ethyl)imino]diacetato(2-)-kappaO}copper

743

743
Name:	(1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
Formula:	C26 H27 F N2 O3
SMILES:	Fc1ccc(cc1)c2ccc(cc2)CON=C(/C3C(=O)CC(C)(C)C(C#N)C3=O)CCC
InChi:	InChI=1S/C26H27FN2O3/c1-4-5-22(24-23(30)14-26(2,3)21(15-28)25(24)31)29-32-16-17-6-8-18(9-7-17)19-10-12-20(27)13-11-19/h6-13,21,24H,4-5,14,16H2,1-3H3/b29-22-/t21-,24-/m1/s1
Definition date:	2008-08-18
Last modified:	2011-06-04
Identifier:	(1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile

744

744
Name:	(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
Formula:	C18 H23 Cl N2 O2
SMILES:	Clc1cc(c(cc1)C)NC(=O)C3CC(=O)N(C2CCCCC2)C3
InChi:	InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1
Definition date:	2006-06-15
Last modified:	2011-06-04
Identifier:	(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

745

745
Name:	TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE
Formula:	C20 H18 N2
SMILES:	[N@H]=C(N)c2ccc1cc(ccc1c2)C4CC4c3ccccc3
InChi:	InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
Definition date:	2004-08-01
Last modified:	2011-06-04
Identifier:	6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide

B34

B34
Name:	(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
Formula:	C21 H20 N2 O4 S
SMILES:	O=C4N(Cc1ccccc1)C(C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C
InChi:	InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
Definition date:	2008-05-11
Last modified:	2011-06-04
Identifier:	(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

B35

B35
Name:	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
Formula:	C19 H19 F N4 O4
SMILES:	[O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)c3ccc(OC)c(F)c3
InChi:	InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1
Definition date:	2009-04-18
Last modified:	2011-06-04
Identifier:	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

749

749
Name:	[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
Formula:	C21 H38 O6 P2
SMILES:	O=P(O)(O)C(C/C=C(C)CCC=C(/C)C)(P(=O)(O)O)CC=C(/C)CCC=C(/C)C
InChi:	InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
Definition date:	2007-06-28
Last modified:	2011-06-04
Identifier:	[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)

74A

74A
Name:	N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C35 H42 F2 N4 O4
SMILES:	CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3CN(CCN3)C(=O)c4ccccc4
InChi:	InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)35(45)27-16-23(3)15-26(20-27)33(43)39-30(19-24-17-28(36)21-29(37)18-24)32(42)31-22-41(14-11-38-31)34(44)25-9-7-6-8-10-25/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
Definition date:	2010-02-11
Last modified:	2011-06-04
Identifier:	N3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]propan-2-yl]-5-methyl-N1,N1-dipropyl-benzene-1,3-dicarboxamide

B38

B38
Name:	1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one
Formula:	C22 H21 N3 O3
SMILES:	O=C4c5c(OC3(CCN(C(=O)c2cccc1cnnc12)CC3)C4)ccc(c5)C
InChi:	InChI=1S/C22H21N3O3/c1-14-5-6-19-17(11-14)18(26)12-22(28-19)7-9-25(10-8-22)21(27)16-4-2-3-15-13-23-24-20(15)16/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)
Definition date:	2009-04-17
Last modified:	2011-06-04
Identifier:	1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one

B3C

B3C
Name:	benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
Formula:	C44 H51 N5 O7
SMILES:	O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6
InChi:	InChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1
Definition date:	2008-08-05
Last modified:	2011-06-04
Identifier:	benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate

B3H

B3H
Name:	(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
Formula:	C16 H30 O5
SMILES:	O=C(OC(COC(=O)CCCCCCCC)CO)CCC
InChi:	InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
Definition date:	2006-06-16
Last modified:	2011-06-04
Identifier:	(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

1X5

1X5
Name:	2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
Formula:	C18 H19 N3 O3
SMILES:	CN(Cc1cccnc1)c2ccc(NC(=O)C3CC3)c(c2)C(O)=O
InChi:	InChI=1S/C18H19N3O3/c1-21(11-12-3-2-8-19-10-12)14-6-7-16(15(9-14)18(23)24)20-17(22)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3,(H,20,22)(H,23,24)
Definition date:	2009-12-03
Last modified:	2011-06-04
Identifier:	2-(cyclopropylcarbonylamino)-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid

OHA

OHA
Name:	10-oxohexadecanoic acid
Formula:	C16 H30 O3
SMILES:	O=C(CCCCCC)CCCCCCCCC(=O)O
InChi:	InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19)
Definition date:	2007-07-10
Last modified:	2011-06-04
Identifier:	10-oxohexadecanoic acid

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