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LCY

LCY
Name:	1-methylpyrrolidine-2,5-dione
Formula:	C5 H7 N O2
SMILES:	O=C1N(C(=O)CC1)C
InChi:	InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3
Definition date:	2009-05-22
Last modified:	2011-06-04
Identifier:	1-methylpyrrolidine-2,5-dione

82X

82X
Name:	3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
Formula:	C28 H21 Cl2 N O4 S
SMILES:	Clc1cccc(Cl)c1c2noc(c2COc5ccc3c(sc(c3)c4cccc(C(=O)O)c4)c5)C(C)C
InChi:	InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
Definition date:	2009-05-06
Last modified:	2011-06-04
Identifier:	3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid

830

830
Name:	dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate
Formula:	C17 H18 K2 N O5 P
SMILES:	[K]OP(=O)(O[K])CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
InChi:	InChI=1S/C17H20NO5P.2K/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15
Definition date:	2009-01-15
Last modified:	2011-06-04
Identifier:	dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate

831

831
Name:	N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
Formula:	C29 H24 F3 N5 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)Nc5cccc(c2ccnc3c(cnn23)c4ccc(cc4)CN(C)C)c5
InChi:	InChI=1S/C29H24F3N5O/c1-36(2)18-19-9-11-20(12-10-19)25-17-34-37-26(13-14-33-27(25)37)21-5-4-8-24(16-21)35-28(38)22-6-3-7-23(15-22)29(30,31)32/h3-17H,18H2,1-2H3,(H,35,38)
Definition date:	2009-08-04
Last modified:	2011-06-04
Identifier:	N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

833

833
Name:	3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
Formula:	C11 H11 N3 O2
SMILES:	O1c2ccc(cc2OC1)c3nn(c(N)c3)C
InChi:	InChI=1S/C11H11N3O2/c1-14-11(12)5-8(13-14)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6,12H2,1H3
Definition date:	2010-09-29
Last modified:	2011-06-04
Identifier:	3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine

839

839
Name:	3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
Formula:	C23 H16 N2 O5
SMILES:	O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3)c4C(=O)N5)CCC(=O)O
InChi:	InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)
Definition date:	2006-10-09
Last modified:	2011-06-04
Identifier:	3-(9-hydroxy-1,3-dioxo-4-phenyl-2,3-dihydropyrrolo[3,4-c]carbazol-6(1H)-yl)propanoic acid

LDN

LDN
Name:	4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
Formula:	C25 H22 N6
SMILES:	n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6
InChi:	InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
Definition date:	2010-04-02
Last modified:	2011-06-04
Identifier:	4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline

842

842
Name:	N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
Formula:	C27 H32 F2 N4 O2
SMILES:	Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)n3nccc3)CCCCC4
InChi:	InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1
Definition date:	2010-06-07
Last modified:	2011-06-04
Identifier:	N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)butan-2-yl]acetamide

848

848
Name:	2-(pyridin-3-ylmethoxy)aniline
Formula:	C12 H12 N2 O
SMILES:	O(c1ccccc1N)Cc2cccnc2
InChi:	InChI=1S/C12H12N2O/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8H,9,13H2
Definition date:	2009-01-20
Last modified:	2011-06-04
Identifier:	2-(pyridin-3-ylmethoxy)aniline

849

849
Name:	2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE
Formula:	C23 H28 F N3 O
SMILES:	CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC
InChi:	InChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3
Definition date:	2010-12-10
Last modified:	2011-06-04
Identifier:	2-[4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine

LEW

LEW
Name:	1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
Formula:	C18 H19 N3 O5
SMILES:	n1nn(cc1c3c2ccccc2ccc3)C4OC(C(O)C(O)C4O)CO
InChi:	InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1
Definition date:	2009-02-05
Last modified:	2011-06-04
Identifier:	1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole

K5E

K5E
Name:	(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
Formula:	C14 H16 N2 O2 S
SMILES:	S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
InChi:	InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1
Definition date:	2009-10-08
Last modified:	2011-06-04
Identifier:	(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

851

851
Name:	N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide
Formula:	C29 H36 N4 O2 S
SMILES:	O=C(NC(C(=O)N4CCCC4c1nc2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C
InChi:	InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)31-25(21-13-7-4-8-14-21)29(35)33-18-10-16-23(33)28-32-26-22(15-9-17-24(26)36-28)20-11-5-3-6-12-20/h3,5-6,9,11-12,15,17,19,21,23,25,30H,4,7-8,10,13-14,16,18H2,1-2H3,(H,31,34)/t19-,23-,25-/m0/s1
Definition date:	2009-04-15
Last modified:	2011-06-04
Identifier:	N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide

855

855
Name:	2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
Formula:	C19 H15 N5
SMILES:	n2c1c(cccc1)c(nc2c3nc(ccc3)C)Nc4ccncc4
InChi:	InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
Definition date:	2009-04-06
Last modified:	2011-06-04
Identifier:	2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

857

857
Name:	4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
Formula:	C26 H26 Cl N5 O4
SMILES:	O=C(NC)c5nccc(Oc1cc2nc(oc2cc1)Nc4ccc(Cl)c(OCC3N(C)CCC3)c4)c5
InChi:	InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(9-10-29-22)35-18-6-8-23-21(13-18)31-26(36-23)30-16-5-7-20(27)24(12-16)34-15-17-4-3-11-32(17)2/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H,28,33)(H,30,31)/t17-/m0/s1
Definition date:	2007-08-09
Last modified:	2011-06-04
Identifier:	4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide

859

859
Name:	2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE
Formula:	C17 H15 N5 O2
SMILES:	O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3
InChi:	InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
Definition date:	2006-10-26
Last modified:	2011-06-04
Identifier:	2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

LG3

LG3
Name:	PYRIMIDINE-2,4-DIAMINE
Formula:	C4 H6 N4
SMILES:	n1c(N)ccnc1N
InChi:	InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
Definition date:	2005-11-04
Last modified:	2011-06-04
Identifier:	pyrimidine-2,4-diamine

LG6

LG6
Name:	L-GULURONIC ACID 6-PHOSPHATE
Formula:	C6 H13 O10 P
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C(O)C(=O)O
InChi:	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1
Definition date:	2002-02-06
Last modified:	2011-06-04
Identifier:	6-O-phosphono-L-gulonic acid

LG7

LG7
Name:	4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
Formula:	C17 H13 N3 O3
SMILES:	N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4
InChi:	InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
Definition date:	2006-09-28
Last modified:	2011-06-04
Identifier:	4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]naphthalene-1-carbonitrile

864

864
Name:	(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
Formula:	C22 H29 N2 O6 P
SMILES:	O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NC(=O)OCc2ccccc2)C(C)C
InChi:	InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1
Definition date:	2007-04-20
Last modified:	2011-06-04
Identifier:	(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid

LGA

LGA
Name:	PYRIMIDIN-2-AMINE
Formula:	C4 H5 N3
SMILES:	n1cccnc1N
InChi:	InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)
Definition date:	2008-03-31
Last modified:	2011-06-04
Identifier:	pyrimidin-2-amine

866

866
Name:	5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
Formula:	C23 H21 Cl2 F4 N5 O3
SMILES:	Clc1cccc(Cl)c1C(=O)N(CC)CC(O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N
InChi:	InChI=1S/C23H21Cl2F4N5O3/c1-2-33(21(36)18-16(24)4-3-5-17(18)25)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(26)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)/t22-/m0/s1
Definition date:	2008-08-19
Last modified:	2011-06-04
Identifier:	5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

86A

86A
Name:	(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY{(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSPHORYL]OXY}ACETIC ACID
Formula:	C22 H29 N4 O6 P
SMILES:	O=C(NC(C(C)C)P(=O)(O)OC(c1cc(NC(=[N@H])N)ccc1)C(=O)O)CCc2ccccc2
InChi:	InChI=1S/C22H29N4O6P/c1-14(2)20(26-18(27)12-11-15-7-4-3-5-8-15)33(30,31)32-19(21(28)29)16-9-6-10-17(13-16)25-22(23)24/h3-10,13-14,19-20H,11-12H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H4,23,24,25)/t19-,20+/m0/s1
Definition date:	2007-04-20
Last modified:	2011-06-04
Identifier:	(2S)-(3-carbamimidamidophenyl){[(S)-hydroxy{(1R)-2-methyl-1-[(3-phenylpropanoyl)amino]propyl}phosphoryl]oxy}ethanoic acid

LGJ

LGJ
Name:	N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
Formula:	C26 H18 F4 N6 O4 S
SMILES:	C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F)c(F)c2
InChi:	InChI=1S/C26H18F4N6O4S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)31-24(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)23-32-25(38)34-33-23/h2-13H,1H3,(H,31,37)(H2,32,33,34,38)
Definition date:	2009-12-17
Last modified:	2011-06-04
Identifier:	N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

LGK

LGK
Name:	6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
Formula:	C28 H21 F3 N6 O4 S
SMILES:	C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O
InChi:	InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)
Definition date:	2009-12-17
Last modified:	2011-06-04
Identifier:	6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

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