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61X

61X
Name:	4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
Formula:	C23 H16 F3 N O3 S
SMILES:	O=S(=O)(c4cccc(Oc3cccc(c1c2cccc(c2ncc1)C(F)(F)F)c3)c4)C
InChi:	InChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3
Definition date:	2009-10-29
Last modified:	2011-06-04
Identifier:	4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline

625

625
Name:	4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile
Formula:	C26 H23 Cl N4 O
SMILES:	Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#N)cc4)n1
InChi:	InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)
Definition date:	2010-01-20
Last modified:	2011-06-04
Identifier:	4-[4-[1-[(6-azanylpyridin-2-yl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile

62P

62P
Name:	6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE
Formula:	C13 H9 Cl N2 O4 S
SMILES:	O=C1C=CC(=NN1)S(=O)(=O)c3oc2ccc(Cl)cc2c3C
InChi:	InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
Definition date:	2005-04-04
Last modified:	2011-06-04
Identifier:	6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one

635

635
Name:	1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:	C32 H38 F N3 O5
SMILES:	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4
InChi:	InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
Definition date:	2009-12-17
Last modified:	2011-06-04
Identifier:	propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

637

637
Name:	N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:	C26 H24 F N5 O6
SMILES:	Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5O
InChi:	InChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	6-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purine

63F

63F
Name:	N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
Formula:	C28 H26 F6 N6 O6 S
SMILES:	O=S(=O)(c1ccc(OC(F)(F)F)cc1)N5C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c4nnc(C(=O)NC3CC3)cc4)CC5
InChi:	InChI=1S/C28H26F6N6O6S/c29-27(30,31)45-19-5-1-17(2-6-19)15-35-26(42)23-16-39(24-12-11-22(37-38-24)25(41)36-18-3-4-18)13-14-40(23)47(43,44)21-9-7-20(8-10-21)46-28(32,33)34/h1-2,5-12,18,23H,3-4,13-16H2,(H,35,42)(H,36,41)/t23-/m1/s1
Definition date:	2011-02-12
Last modified:	2011-06-04
Identifier:	N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide

63G

63G
Name:	(6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
Formula:	C13 H18 N5 O8 P
SMILES:	O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8-,9+/m0/s1
Definition date:	2009-01-08
Last modified:	2011-06-04
Identifier:	(6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one

63H

63H
Name:	(6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
Formula:	C13 H18 N5 O8 P
SMILES:	O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8+,9+/m0/s1
Definition date:	2009-04-15
Last modified:	2011-06-04
Identifier:	(6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one

641

641
Name:	(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE
Formula:	C17 H20 Cl2 N2 O2
SMILES:	Clc1cc(cc(Cl)c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
InChi:	InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1
Definition date:	2006-06-14
Last modified:	2011-06-04
Identifier:	(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

642

642
Name:	(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
Formula:	C29 H24 N2 O4
SMILES:	O=C5NC(c4ccc(OCc2c3ccccc3nc(c1ccccc1)c2)cc4)CC56C(C(=O)O)C6
InChi:	InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
Definition date:	2008-10-27
Last modified:	2011-06-04
Identifier:	(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

64T

64T
Name:	5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE
Formula:	C10 H17 N2 O9 P
SMILES:	O=C1N(CC(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C10H17N2O9P/c1-10(16)4-12(9(15)11-8(10)14)7-2-5(13)6(21-7)3-20-22(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1
Definition date:	2001-11-27
Last modified:	2011-06-04
Identifier:	5-hydroxythymidine 5'-(dihydrogen phosphate)

651

651
Name:	(3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol
Formula:	C19 H21 N O
SMILES:	O[C]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4
InChi:	InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2/t19-/m0/s1
Definition date:	2010-01-29
Last modified:	2011-06-04
Identifier:	(3R)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

665

665
Name:	(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE
Formula:	C17 H21 Br N2 O2
SMILES:	Brc1cccc(c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3
InChi:	InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
Definition date:	2006-06-14
Last modified:	2011-06-04
Identifier:	(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

677

677
Name:	(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
Formula:	C18 H16 F3 N3 O2 S
SMILES:	O=S(=O)(c2cc1nc4n(c1cc2)CC(N)C(c3cc(F)c(F)cc3F)C4)C
InChi:	InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
Definition date:	2009-05-05
Last modified:	2011-06-04
Identifier:	(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

68H

68H
Name:	SALBUTAMOL
Formula:	C13 H21 N O3
SMILES:	CC(C)(C)NC[CH](O)c1ccc(O)c(CO)c1
InChi:	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
Definition date:	2010-11-30
Last modified:	2011-06-04
Identifier:	4-[(1R)-2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol

694

694
Name:	4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID
Formula:	C13 H9 Br O6 S
SMILES:	O=C(O)c2sc(c1ccc(O)cc1)c(Br)c2OCC(=O)O
InChi:	InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
Definition date:	2006-05-30
Last modified:	2011-06-04
Identifier:	4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

697

697
Name:	5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE
Formula:	C15 H9 N O3
SMILES:	N#Cc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
InChi:	InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
Definition date:	2004-08-17
Last modified:	2011-06-04
Identifier:	5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

698

698
Name:	(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
Formula:	C24 H30 N2 O5 S
SMILES:	O=C(O)C3CC(N(C(=O)c1ccc(cc1)C(C)(C)C)C3c2nccs2)(C(=O)O)CC(C)C
InChi:	InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1
Definition date:	2006-12-18
Last modified:	2011-06-04
Identifier:	(2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

699

699
Name:	(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
Formula:	C22 H22 F3 N O5 S
SMILES:	FC(F)(F)c1ccc(cc1)C(=O)N2C(C(=O)O)(CC(C(=O)O)C2c3sccc3)CC(C)C
InChi:	InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1
Definition date:	2006-12-18
Last modified:	2011-06-04
Identifier:	(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid

6AU

6AU
Name:	6-acetyluridine 5'-phosphate
Formula:	C11 H15 N2 O10 P
SMILES:	O=C(C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O)C
InChi:	InChI=1S/C11H15N2O10P/c1-4(14)5-2-7(15)12-11(18)13(5)10-9(17)8(16)6(23-10)3-22-24(19,20)21/h2,6,8-10,16-17H,3H2,1H3,(H,12,15,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1
Definition date:	2008-10-23
Last modified:	2011-06-04
Identifier:	6-acetyluridine 5'-(dihydrogen phosphate)

6CN

6CN
Name:	6-cyanouridine 5'-phosphate
Formula:	C10 H12 N3 O9 P
SMILES:	N#CC=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C10H12N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1,5,7-9,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1
Definition date:	2008-10-23
Last modified:	2011-06-04
Identifier:	6-cyanouridine 5'-(dihydrogen phosphate)

CD2

CD2
Name:	1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
Formula:	C20 H17 N5 O2
SMILES:	O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4
InChi:	InChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27)
Definition date:	2011-03-18
Last modified:	2011-06-04
Identifier:	1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid

CD9

CD9
Name:	5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C17 H12 Cl N O5
SMILES:	Clc1ccc2c(c1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=O)O
InChi:	InChI=1S/C17H12ClNO5/c18-11-3-1-9-5-14(20)19(12(9)6-11)7-10-2-4-13-16(24-8-23-13)15(10)17(21)22/h1-4,6H,5,7-8H2,(H,21,22)
Definition date:	2010-07-05
Last modified:	2011-06-04
Identifier:	5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

CDB

CDB
Name:	2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE
Formula:	C21 H23 F3 N6 O2
SMILES:	O=C(NCc1nccc(c1F)C)CN2C(=C[NH+]=C(C2=O)NCC(F)(F)c3[nH+]cccc3)C
InChi:	InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2
Definition date:	2002-10-02
Last modified:	2011-06-04
Identifier:	2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium

CDC

CDC
Name:	[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
Formula:	C14 H26 N4 O11 P2
SMILES:	[O-]P(=O)(OCC[N+](C)(C)C)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:	InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
Definition date:	2001-09-25
Last modified:	2011-06-04
Identifier:	5'-O-[(S)-hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine

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