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IHX

IHX
Name:	3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
Formula:	C20 H19 F3 N4 O
SMILES:	FC(F)(F)c3cc1ncc(nc1c(c2cccc(O)c2)c3)N4CCN(C)CC4
InChi:	InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
Definition date:	2008-11-14
Last modified:	2011-06-04
Identifier:	3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

L11

L11
Name:	N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
Formula:	C23 H25 Cl F N3 O3
SMILES:	Clc1ccc(cc1COc2cccnc2)NC(=O)C4=CC(F)CC(N3CCOCC3)C4
InChi:	InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
Definition date:	2004-09-16
Last modified:	2011-06-04
Identifier:	(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-morpholin-4-ylcyclohex-1-ene-1-carboxamide

L1A

L1A
Name:	N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
Formula:	C33 H50 N6 O7 S2
SMILES:	O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4
InChi:	InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1
Definition date:	2006-02-27
Last modified:	2011-06-04
Identifier:	N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide

L1B

L1B
Name:	7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM
Formula:	C19 H24 N5 O
SMILES:	n1c(c(c(nc1N)N)c3cc2[n+](cccc2cc3)CCCOC)CC
InChi:	InChI=1S/C19H23N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h4,6-9,12H,3,5,10-11H2,1-2H3,(H3,20,21,23)/p+1
Definition date:	2006-02-27
Last modified:	2011-06-04
Identifier:	7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium

L31

L31
Name:	3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol
Formula:	C20 H20 N2 O2
SMILES:	O=C(N4CCc2c1cc(ccc1nc2C4c3cccc(O)c3)C)C
InChi:	InChI=1S/C20H20N2O2/c1-12-6-7-18-17(10-12)16-8-9-22(13(2)23)20(19(16)21-18)14-4-3-5-15(24)11-14/h3-7,10-11,20-21,24H,8-9H2,1-2H3/t20-/m1/s1
Definition date:	2009-10-05
Last modified:	2011-06-04
Identifier:	1-[(1R)-1-(3-hydroxyphenyl)-6-methyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethanone

L51

L51
Name:	1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C30 H31 N7 O
SMILES:	O=C(Nc3cccc(Nc1c2cc(N)ccc2ncc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
InChi:	InChI=1S/C30H31N7O/c1-19-8-11-23(12-9-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-7-5-6-21(17-22)33-26-14-15-32-25-13-10-20(31)16-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)
Definition date:	2009-06-16
Last modified:	2011-06-04
Identifier:	1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

L5G

L5G
Name:	7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
Formula:	C22 H17 N5 O2
SMILES:	n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
InChi:	InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
Definition date:	2008-03-02
Last modified:	2011-06-04
Identifier:	7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

L64

L64
Name:	1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
Formula:	C32 H32 N10 O3
SMILES:	O=C(c1cccnc1)N7CCC(n3ncc2c(nc(nc23)c5ccc(NC(=O)Nc4ccncc4)cc5)N6CCOCC6)CC7
InChi:	InChI=1S/C32H32N10O3/c43-31(23-2-1-11-34-20-23)41-14-9-26(10-15-41)42-30-27(21-35-42)29(40-16-18-45-19-17-40)38-28(39-30)22-3-5-24(6-4-22)36-32(44)37-25-7-12-33-13-8-25/h1-8,11-13,20-21,26H,9-10,14-19H2,(H2,33,36,37,44)
Definition date:	2009-07-17
Last modified:	2011-06-04
Identifier:	1-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea

L8I

L8I
Name:	2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
Formula:	C23 H21 F N4 O
SMILES:	Fc1ccccc1c2ncc6c(c2)c5nc3c(C(=O)NCC34CN(C)C4)c5CC6
InChi:	InChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29)
Definition date:	2010-03-10
Last modified:	2011-06-04
Identifier:	2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one

LAB

LAB
Name:	LATRUNCULIN B
Formula:	C20 H29 N O5 S
SMILES:	O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CCCC(=C3)C)C
InChi:	InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
Definition date:	2007-06-20
Last modified:	2011-06-04
Identifier:	(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

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

111

111
Name:	(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE
Formula:	C16 H25 N3 O7 S2
SMILES:	O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
InChi:	InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
Definition date:	2000-11-07
Last modified:	2011-06-04
Identifier:	(4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide

12C

12C
Name:	4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
Formula:	C23 H22 Cl N5 O
SMILES:	Clc1ccc6c(c1)C(NC3C2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6
InChi:	InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
Definition date:	2006-03-27
Last modified:	2011-06-04
Identifier:	4-[(3S)-1-azabicyclo[2.2.2]oct-3-ylamino]-3-(1H-benzimidazol-2-yl)-6-chloroquinolin-2(1H)-one

136

136
Name:	N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE
Formula:	C15 H13 Cl I N3 O2
SMILES:	Clc1cc(ccc1C(=[N@H])N)NC(=O)c2cc(cc(I)c2O)C
InChi:	InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
Definition date:	2001-05-10
Last modified:	2011-06-04
Identifier:	N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

138

138
Name:	N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
Formula:	C30 H37 N6 O15 P
SMILES:	O=C(NC1OC(C(O)C1O)COP(=O)(O)O)CNCC(O)(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)Cc4cc3c(O)nc(nc3cc4)N
InChi:	InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1
Definition date:	2001-07-23
Last modified:	2011-06-04
Identifier:	(2S)-2-[({4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-({[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}amino)-2-oxoethyl]amino}methyl)-1-hydroxyethyl]phenyl}carbonyl)amino]pentanedioic acid (non-preferred name)

KA5

KA5
Name:	5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine
Formula:	C17 H18 Cl N5 O2
SMILES:	Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC
InChi:	InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
Definition date:	2009-09-14
Last modified:	2011-06-04
Identifier:	5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine

165

165
Name:	N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE
Formula:	C28 H35 N5 O4 S2
SMILES:	O=S(=O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N)CC4CCCCC4)Cc5ccccc5
InChi:	InChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1
Definition date:	2004-02-17
Last modified:	2011-06-04
Identifier:	N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide

KB2

KB2
Name:	(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
Formula:	C24 H33 N5 O
SMILES:	O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
InChi:	InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1
Definition date:	2009-09-09
Last modified:	2011-06-04
Identifier:	(3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one

16U

16U
Name:	N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
Formula:	C18 H25 Cl N2 O2
SMILES:	O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2
InChi:	InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
Definition date:	2008-07-16
Last modified:	2011-06-04
Identifier:	N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide

176

176
Name:	1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
Formula:	C27 H27 Cl2 N3 O2
SMILES:	O=C(NCc1cc(Cl)ccc1Cl)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
InChi:	InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
Definition date:	2004-05-25
Last modified:	2011-06-04
Identifier:	beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide

177

177
Name:	1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
Formula:	C24 H35 Cl N4 O4
SMILES:	O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3
InChi:	InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
Definition date:	2004-05-25
Last modified:	2011-06-04
Identifier:	1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide

M97

M97
Name:	1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
Formula:	C23 H16 N3 O2
SMILES:	O=C6NC(=O)C(C=3c1c2c(ccc1)ccc[n+]2C=3)C6c4cnc5ccccc45
InChi:	InChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1
Definition date:	2011-04-12
Last modified:	2011-06-04
Identifier:	1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium

MAQ

MAQ
Name:	2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
Formula:	C9 H9 N3 O
SMILES:	O=C2N=C(Nc1c2cccc1C)N
InChi:	InChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)
Definition date:	2004-01-15
Last modified:	2011-06-04
Identifier:	2-amino-8-methylquinazolin-4(1H)-one

MB9

MB9
Name:	(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
Formula:	C17 H17 Cl N4 O
SMILES:	Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4
InChi:	InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
Definition date:	2008-05-01
Last modified:	2011-06-04
Identifier:	(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

MBB

MBB
Name:	2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Formula:	C28 H31 N7
SMILES:	n2c(c1ccc(N(C)C)cc1C)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6
InChi:	InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline

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