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79X

79X
Name:	2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
Formula:	C17 H13 N O4
SMILES:	O=C3c4c(c2cc1c(ccc(O)c1)n23)cc(OC)c(OC)c4
InChi:	InChI=1S/C17H13NO4/c1-21-15-7-11-12(8-16(15)22-2)17(20)18-13-4-3-10(19)5-9(13)6-14(11)18/h3-8,19H,1-2H3
Definition date:	2010-09-22
Last modified:	2011-06-04
Identifier:	2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one

LGS

LGS
Name:	(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:	C15 H28 N2 O5
SMILES:	N(=C1OCC2N1C(O)C(O)C(O)C2O)CCCCCCCC
InChi:	InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2009-02-24
Last modified:	2011-06-04
Identifier:	(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

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

5CF

5CF
Name:	5-fluorocytidine 5'-(dihydrogen phosphate)
Formula:	C9 H13 F N3 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(F)=C1)C(O)C2O
InChi:	InChI=1S/C9H13FN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
Definition date:	2009-10-05
Last modified:	2011-06-04
Identifier:	5-fluorocytidine 5'-(dihydrogen phosphate)

LYU

LYU
Name:	N~6~-(4-methylpentyl)-L-lysine
Formula:	C12 H26 N2 O2
SMILES:	O=C(O)C(N)CCCCNCCCC(C)C
InChi:	InChI=1S/C12H26N2O2/c1-10(2)6-5-9-14-8-4-3-7-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16)/t11-/m0/s1
Definition date:	2011-03-23
Last modified:	2011-06-04
Identifier:	N~6~-(4-methylpentyl)-L-lysine

LYX

LYX
Name:	N''-(2-COENZYME A)-PROPANOYL-LYSINE
Formula:	C30 H52 N9 O19 P3 S
SMILES:	O=C(O)C(N)CCCCNC(=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)C
InChi:	InChI=1S/C30H52N9O19P3S/c1-16(26(43)34-8-5-4-6-17(31)29(45)46)62-11-10-33-19(40)7-9-35-27(44)23(42)30(2,3)13-55-61(52,53)58-60(50,51)54-12-18-22(57-59(47,48)49)21(41)28(56-18)39-15-38-20-24(32)36-14-37-25(20)39/h14-18,21-23,28,41-42H,4-13,31H2,1-3H3,(H,33,40)(H,34,43)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,32,36,37)(H2,47,48,49)/t16-,17-,18+,21+,22+,23-,28+/m0/s1
Definition date:	2002-07-22
Last modified:	2011-06-04
Identifier:	(3S,5R,9R,19S,26S)-26-amino-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,19-trimethyl-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)

LZB

LZB
Name:	5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C10 H10 Cl N5
SMILES:	N#Cc1cnn2c(cc(Cl)nc12)NC(C)C
InChi:	InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
Definition date:	2008-05-15
Last modified:	2011-06-04
Identifier:	5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

LZC

LZC
Name:	5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE
Formula:	C16 H23 N7
SMILES:	N#Cc1cnn2c(cc(nc12)NC3CCC(N)CC3)NC(C)C
InChi:	InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-
Definition date:	2008-05-15
Last modified:	2011-06-04
Identifier:	5-[(trans-4-aminocyclohexyl)amino]-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

LZM

LZM
Name:	PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE
Formula:	C7 H4 N4
SMILES:	N#Cc1cnn2cccnc12
InChi:	InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H
Definition date:	2008-05-15
Last modified:	2011-06-04
Identifier:	pyrazolo[1,5-a]pyrimidine-3-carbonitrile

M1G

M1G
Name:	3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE
Formula:	C13 H14 N5 O7 P
SMILES:	O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C13H14N5O7P/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)20/h1-3,6-9,19H,4-5H2,(H2,21,22,23)/t7-,8+,9+/m0/s1
Definition date:	2001-10-09
Last modified:	2011-06-04
Identifier:	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimido[1,2-a]purin-10(3H)-one

M24

M24
Name:	5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
Formula:	C25 H21 F N7 O9 P
SMILES:	O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC(=O)c4cccc(c4)c5nc(on5)c6ccccc6F
InChi:	InChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m1/s1
Definition date:	2009-07-29
Last modified:	2011-06-04
Identifier:	5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine

M2T

M2T
Name:	5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
Formula:	C12 H19 N5 O3 S
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(C)C)N
InChi:	InChI=1S/C12H19N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19,21H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Definition date:	2009-04-15
Last modified:	2011-06-04
Identifier:	5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine

5LK

5LK
Name:	4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
Formula:	C23 H26 N6 O
SMILES:	N2=CC(c1ccc(O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c5
InChi:	InChI=1S/C23H26N6O/c1-27-9-11-28(12-10-27)18-4-2-3-17(13-18)21-15-26-29-22(24)20(14-25-23(21)29)16-5-7-19(30)8-6-16/h2-8,13-15,20,22,30H,9-12,24H2,1H3/t20-,22+/m0/s1
Definition date:	2010-05-03
Last modified:	2011-06-04
Identifier:	4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol

DRV

DRV
Name:	[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
Formula:	C12 H17 N7 O7 S
SMILES:	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CN
InChi:	InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9+,12+/m0/s1
Definition date:	2008-09-25
Last modified:	2011-06-04
Identifier:	[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate

DSZ

DSZ
Name:	5'-O-(L-alpha-aspartylsulfamoyl)adenosine
Formula:	C14 H19 N7 O9 S
SMILES:	O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
Definition date:	2011-03-28
Last modified:	2011-06-04
Identifier:	5'-O-(L-alpha-aspartylsulfamoyl)adenosine

DT1

DT1
Name:	4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Formula:	C18 H22 N6 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OCC4CCCCC4
InChi:	InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

DT2

DT2
Name:	4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Formula:	C17 H21 N7 O2 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCCCC4
InChi:	InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

DT4

DT4
Name:	4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
Formula:	C17 H22 N8 O2 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)NC4CCC(N)CC4
InChi:	InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-({5-[(trans-4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide

DT5

DT5
Name:	4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE
Formula:	C17 H20 N6 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)Nc2cc(nc3ncnn23)OC4CCCCC4
InChi:	InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

DZ4

DZ4
Name:	2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
Formula:	C10 H17 N6 O11 P3
SMILES:	O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:	InChI=1S/C10H17N6O11P3/c11-9-8-10(13-3-12-9)16(4-14-8)7-1-5(17)6(26-7)2-25-28(18,19)15-29(20,21)27-30(22,23)24/h3-7,17H,1-2H2,(H2,11,12,13)(H2,22,23,24)(H3,15,18,19,20,21)/t5-,6+,7+/m0/s1
Definition date:	2010-04-29
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine

DZO

DZO
Name:	3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
Formula:	C18 H14 Cl N5
SMILES:	Clc1cccc(c1)Nc2nc3c(cnn3cc2)c4cccc(N)c4
InChi:	InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
Definition date:	2008-08-20
Last modified:	2011-06-04
Identifier:	3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

EZT

EZT
Name:	(17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL
Formula:	C27 H29 F3 O2
SMILES:	FC(F)(F)c1ccccc1C=CC4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C
InChi:	InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1
Definition date:	2007-03-08
Last modified:	2011-06-04
Identifier:	(14beta,17alpha)-17-{(E)-2-[2-(trifluoromethyl)phenyl]ethenyl}estra-1(10),2,4-triene-3,17-diol

F25

F25
Name:	4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE
Formula:	C24 H27 F3 N4 O
SMILES:	Fc1ccc(cc1)CN2C(=O)C5C(C2C(F)F)C3N(CCC3)C5c4ccc(cc4)C(N)N
InChi:	InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
Definition date:	2006-05-17
Last modified:	2011-06-04
Identifier:	(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-(4-fluorobenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-one

F2A

F2A
Name:	2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine
Formula:	C11 H18 N5 O11 P3
SMILES:	O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:	InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-28(18,19)5-29(20,21)27-30(22,23)24/h3-4,6-8,17H,1-2,5H2,(H,18,19)(H,20,21)(H2,12,13,14)(H2,22,23,24)/t6-,7+,8+/m0/s1
Definition date:	2008-02-04
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine

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