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569

569
Name:	(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C21 H15 F4 N5 O2
SMILES:	O=C3N(C(=NC3(c2cc(c1cncnc1)c(F)cc2)c4ccc(OC(F)(F)F)cc4)N)C
InChi:	InChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m1/s1
Definition date:	2009-08-21
Last modified:	2011-06-04
Identifier:	(5R)-2-amino-5-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one

NXX

NXX
Name:	1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyridinium
Formula:	C21 H27 N6 O15 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Definition date:	2007-09-04
Last modified:	2011-06-04
Identifier:	1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-carboxylic acid

575

575
Name:	(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
Formula:	C21 H20 Br N3 O2
SMILES:	Brc1ccc2c(c1)/C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4
InChi:	InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
Definition date:	2008-04-15
Last modified:	2011-06-04
Identifier:	(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione

576

576
Name:	(3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID
Formula:	C18 H18 O3
SMILES:	O=C(O)CC(O)CCc3ccc2c1ccccc1Cc2c3
InChi:	InChI=1S/C18H18O3/c19-15(11-18(20)21)7-5-12-6-8-17-14(9-12)10-13-3-1-2-4-16(13)17/h1-4,6,8-9,15,19H,5,7,10-11H2,(H,20,21)/t15-/m0/s1
Definition date:	2009-07-22
Last modified:	2011-06-04
Identifier:	(3S)-5-(9H-fluoren-2-yl)-3-hydroxypentanoic acid

578

578
Name:	(5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Formula:	C21 H27 N2 O7 P
SMILES:	O=P(O)(OC(c1cccc(c1)CN)C(=O)O)C(NC(=O)OCc2ccccc2)C(C)C
InChi:	InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1
Definition date:	2007-04-20
Last modified:	2011-06-04
Identifier:	(5R,6S,8S)-8-[3-(aminomethyl)phenyl]-6-hydroxy-5-(1-methylethyl)-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide

NYA

NYA
Name:	(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C34 H50 O3
SMILES:	OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5CC(C3)CC(C4)C5)C)C6
InChi:	InChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24-,25+,26-,28-,29+,30-,31-,32-,33-,34-/m1/s1
Definition date:	2008-05-13
Last modified:	2011-06-04
Identifier:	(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

NYP

NYP
Name:	N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM
Formula:	C11 H18 N
SMILES:	C(=[N+](/CC1CC=CCC1)C)C=C
InChi:	InChI=1S/C11H18N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-5,9,11H,1,6-8,10H2,2H3/q+1/b12-9+/t11-/m1/s1
Definition date:	2001-10-26
Last modified:	2011-06-04
Identifier:	(1S)-cyclohex-3-en-1-yl-N-methyl-N-[(1E)-prop-2-en-1-ylidene]methanaminium

NYS

NYS
Name:	S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
Formula:	C11 H16 N2 O5 S
SMILES:	O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN
InChi:	InChI=1S/C11H16N2O5S/c12-3-8(15)5-1-7(14)10(16)9(2-5)19-4-6(13)11(17)18/h1-2,6,8,14-16H,3-4,12-13H2,(H,17,18)/t6-,8-/m0/s1
Definition date:	2007-10-08
Last modified:	2011-06-04
Identifier:	S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine

582

582
Name:	5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
Formula:	C13 H13 N3 O
SMILES:	O=C2N(c1c(cccc1)c3c2c(nn3)C)CC
InChi:	InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
Definition date:	2007-07-11
Last modified:	2011-06-04
Identifier:	5-ethyl-3-methyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one

NZU

NZU
Name:	6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H19 N7 O2 S
SMILES:	O=S(=O)(C)CCCNc1nc(nc2c1cnn2C)c3cccc4nncc34
InChi:	InChI=1S/C17H19N7O2S/c1-24-17-13(10-20-24)15(18-7-4-8-27(2,25)26)21-16(22-17)11-5-3-6-14-12(11)9-19-23-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,23)(H,18,21,22)
Definition date:	2010-07-21
Last modified:	2011-06-04
Identifier:	6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

58Z

58Z
Name:	1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid
Formula:	C16 H20 N2 O3
SMILES:	O=C(O)C3CCN(CCOc2cc1ccnc1cc2)CC3
InChi:	InChI=1S/C16H20N2O3/c19-16(20)12-4-7-18(8-5-12)9-10-21-14-1-2-15-13(11-14)3-6-17-15/h1-3,6,11-12,17H,4-5,7-10H2,(H,19,20)
Definition date:	2009-01-20
Last modified:	2011-06-04
Identifier:	1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic acid

593

593
Name:	(5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C20 H25 N3 O
SMILES:	O=C1N(C(=NC1(c2ccccc2)C53CC4CC(CC(C3)C4)C5)N)C
InChi:	InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)/t13-,14+,15-,19-,20-/m0/s1
Definition date:	2009-08-21
Last modified:	2011-06-04
Identifier:	(5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

595

595
Name:	N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
Formula:	C35 H46 N4 O6 S
SMILES:	O=S(=O)(N(C(C=O)CCCC(NC(=O)C(NC(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3ccc(N)cc3
InChi:	InChI=1S/C35H46N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,24-26,30,32-33H,11-12,17,22-23,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1
Definition date:	2010-04-06
Last modified:	2011-06-04
Identifier:	N-[(2S,6S)-6-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-7-oxoheptan-2-yl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide

598

598
Name:	6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID
Formula:	C25 H24 N2 O7 S3
SMILES:	O=S(=O)(N4CCC(Nc1cc2sc3c(OCC(=O)O)c(sc3c2cc1)C(=O)O)CC4)Cc5ccccc5
InChi:	InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)
Definition date:	2005-09-30
Last modified:	2011-06-04
Identifier:	6-{[1-(benzylsulfonyl)piperidin-4-yl]amino}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid

599

599
Name:	2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol
Formula:	C29 H30 Cl2 N4 O3
SMILES:	Clc5ccc(C#Cc1c(Cl)ccc(c1)c2nn(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5
InChi:	InChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2
Definition date:	2009-07-23
Last modified:	2011-06-04
Identifier:	1-(3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-hydroxyethanone

O09

O09
Name:	(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
Formula:	C10 H11 N3 O3
SMILES:	O=C(O)CON=Cc1ccc(C(=[N@H])N)cc1
InChi:	InChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+
Definition date:	2009-10-08
Last modified:	2011-06-04
Identifier:	({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)acetic acid

59R

59R
Name:	6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
Formula:	C20 H27 F N4 O
SMILES:	Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3
InChi:	InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m1/s1
Definition date:	2010-06-30
Last modified:	2011-06-04
Identifier:	6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine

59W

59W
Name:	6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
Formula:	C20 H27 F N4 O
SMILES:	Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)ccc3
InChi:	InChI=1S/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/m0/s1
Definition date:	2010-07-01
Last modified:	2011-06-04
Identifier:	6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine

5AD

5AD
Name:	5'-DEOXYADENOSINE
Formula:	C10 H13 N5 O3
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N
InChi:	InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-deoxyadenosine

5AM

5AM
Name:	BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE
Formula:	C31 H42 N6 O5
SMILES:	O=C(N3CCN(Cc1nc(no1)C(O)C(NC(=O)OCc2ccccc2)CCCCN)CC3)CCCc4ccccc4
InChi:	InChI=1S/C31H42N6O5/c32-17-8-7-15-26(33-31(40)41-23-25-12-5-2-6-13-25)29(39)30-34-27(42-35-30)22-36-18-20-37(21-19-36)28(38)16-9-14-24-10-3-1-4-11-24/h1-6,10-13,26,29,39H,7-9,14-23,32H2,(H,33,40)/t26-,29-/m0/s1
Definition date:	2006-03-30
Last modified:	2011-06-04
Identifier:	benzyl {(1S)-5-amino-1-[(S)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate

5AN

5AN
Name:	3,5-DIFLUOROANILINE
Formula:	C6 H5 F2 N
SMILES:	Fc1cc(N)cc(F)c1
InChi:	InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
Definition date:	2002-04-18
Last modified:	2011-06-04
Identifier:	3,5-difluoroaniline

5AS

5AS
Name:	5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
Formula:	C12 H18 N6 O6 S
SMILES:	O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)NCC
InChi:	InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Definition date:	2004-01-16
Last modified:	2011-06-04
Identifier:	5'-O-(ethylsulfamoyl)adenosine

5AT

5AT
Name:	5'-AMINO-5'-DEOXYTHYMIDINE
Formula:	C10 H15 N3 O4
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN
InChi:	InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
Definition date:	1999-08-12
Last modified:	2011-06-04
Identifier:	5'-amino-5'-deoxythymidine

5B1

5B1
Name:	5-bromo-1H-indazol-3-amine
Formula:	C7 H6 Br N3
SMILES:	Brc1cc2c(cc1)nnc2N
InChi:	InChI=1S/C7H6BrN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
Definition date:	2008-08-19
Last modified:	2011-06-04
Identifier:	5-bromo-1H-indazol-3-amine

5B2

5B2
Name:	5-phenyl-1H-indazol-3-amine
Formula:	C13 H11 N3
SMILES:	n2c(c1cc(ccc1n2)c3ccccc3)N
InChi:	InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)
Definition date:	2008-08-19
Last modified:	2011-06-04
Identifier:	5-phenyl-1H-indazol-3-amine

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