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KIF

KIF
Name:	KIFUNENSINE
Formula:	C8 H12 N2 O6
SMILES:	O=C1C(=O)NC2N1C(C(O)C(O)C2O)CO
InChi:	InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1
Definition date:	2000-10-11
Last modified:	2011-06-04
Identifier:	(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione

KIM

KIM
Name:	N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Formula:	C22 H24 N6 O3
SMILES:	O(c1cc(cc(OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)C
InChi:	InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
Definition date:	2008-03-13
Last modified:	2011-06-04
Identifier:	N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

KIN

KIN
Name:	1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
Formula:	C19 H14 F3 N3 O2
SMILES:	FC(F)(F)c1cccc(c1)NC(=O)Nc3ccc(Oc2ccncc2)cc3
InChi:	InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
Definition date:	2006-08-10
Last modified:	2011-06-04
Identifier:	1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

330

330
Name:	9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
Formula:	C24 H20 N2 O5
SMILES:	O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C(=O)N5)CCCO
InChi:	InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
Definition date:	2006-10-20
Last modified:	2011-06-04
Identifier:	9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione

KIQ

KIQ
Name:	(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE
Formula:	C19 H17 F6 N5 O
SMILES:	Fc1cc(c(F)cc1F)C2C(N)CC(=CC2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F
InChi:	InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
Definition date:	2006-09-05
Last modified:	2011-06-04
Identifier:	(1S,6R)-3-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

332

332
Name:	(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Formula:	C17 H19 N3 O2 S
SMILES:	N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3
InChi:	InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

333

333
Name:	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE
Formula:	C20 H14 N4 O4
SMILES:	O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4
InChi:	InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
Definition date:	2007-02-07
Last modified:	2011-06-04
Identifier:	4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine

335

335
Name:	[4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
Formula:	C29 H25 F4 N3 O6 P2
SMILES:	FC(F)(c1ccc(cc1)CC(c2ccccc2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O
InChi:	InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)
Definition date:	2003-08-18
Last modified:	2011-06-04
Identifier:	{[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)

337

337
Name:	N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide
Formula:	C30 H34 N6 O5 S
SMILES:	O=S(=O)(Nc1cc(cc(c1OC)NC(=O)c2ccc(c(c2)n3nnc(c3)C(=O)NCc4ccccc4)C)C(C)(C)C)C
InChi:	InChI=1S/C30H34N6O5S/c1-19-12-13-21(14-26(19)36-18-25(33-35-36)29(38)31-17-20-10-8-7-9-11-20)28(37)32-23-15-22(30(2,3)4)16-24(27(23)41-5)34-42(6,39)40/h7-16,18,34H,17H2,1-6H3,(H,31,38)(H,32,37)
Definition date:	2008-05-13
Last modified:	2011-06-04
Identifier:	N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide

338

338
Name:	2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
Formula:	C17 H11 N O3
SMILES:	n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3
InChi:	InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
Definition date:	2004-08-02
Last modified:	2011-06-04
Identifier:	2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

33A

33A
Name:	N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
Formula:	C21 H17 Cl N4 O
SMILES:	O=C(NCc1ccccc1)c4cc(c3nncc3c2cc(Cl)ccc2)cn4
InChi:	InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
Definition date:	2007-01-15
Last modified:	2011-06-04
Identifier:	N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

KJ2

KJ2
Name:	4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
Formula:	C18 H18 Cl N3 O3
SMILES:	Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)cc2)c3
InChi:	InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
Definition date:	2005-05-04
Last modified:	2011-06-04
Identifier:	4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol

33F

33F
Name:	N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
Formula:	C29 H30 F6 N6 O6 S
SMILES:	O=S(=O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c3nnc(C(=O)NC(C)CC)cc3)CC4
InChi:	InChI=1S/C29H30F6N6O6S/c1-3-18(2)37-26(42)23-12-13-25(39-38-23)40-14-15-41(48(44,45)22-10-8-21(9-11-22)47-29(33,34)35)24(17-40)27(43)36-16-19-4-6-20(7-5-19)46-28(30,31)32/h4-13,18,24H,3,14-17H2,1-2H3,(H,36,43)(H,37,42)/t18-,24+/m0/s1
Definition date:	2011-02-12
Last modified:	2011-06-04
Identifier:	N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide

33P

33P
Name:	{3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
Formula:	C11 H20 N2 O9 P2
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNCC(OP(=O)(O)O)C)C
InChi:	InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
Definition date:	2002-04-15
Last modified:	2011-06-04
Identifier:	(1R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-1-methylethyl dihydrogen phosphate

33T

33T
Name:	3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
Formula:	C19 H18 Cl F4 N3 O3 S
SMILES:	O=C(N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F)cc2)C(F)(F)F)CC3)C
InChi:	InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
Definition date:	2009-05-11
Last modified:	2011-06-04
Identifier:	3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide

33Y

33Y
Name:	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:	C25 H24 F2 N2 O3
SMILES:	Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
InChi:	InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
Definition date:	2009-01-06
Last modified:	2011-06-04
Identifier:	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

33Z

33Z
Name:	(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
Formula:	C31 H38 N5 O7 P
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(C)C)P(=O)(O)CC(c2cc(NC(=[N@H])N)ccc2)C(=O)O)Cc3ccccc3
InChi:	InChI=1S/C31H38N5O7P/c1-20(2)28(44(41,42)19-25(29(38)39)23-14-9-15-24(17-23)34-30(32)33)36-27(37)26(16-21-10-5-3-6-11-21)35-31(40)43-18-22-12-7-4-8-13-22/h3-15,17,20,25-26,28H,16,18-19H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-,28+/m0/s1
Definition date:	2007-04-26
Last modified:	2011-06-04
Identifier:	(2S)-3-[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]-2-(3-carbamimidamidophenyl)propanoic acid

340

340
Name:	5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DIONE
Formula:	C18 H17 N O4
SMILES:	O=C1c2c(C(=O)C(OC)=C1)c(c(n2C)C)COc3ccccc3
InChi:	InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
Definition date:	2001-11-12
Last modified:	2011-06-04
Identifier:	5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-1H-indole-4,7-dione

341

341
Name:	(3,5-difluorophenyl)methanol
Formula:	C7 H6 F2 O
SMILES:	Fc1cc(cc(F)c1)CO
InChi:	InChI=1S/C7H6F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
Definition date:	2008-10-02
Last modified:	2011-06-04
Identifier:	(3,5-difluorophenyl)methanol

342

342
Name:	(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
Formula:	C22 H23 N3 O3
SMILES:	O1c2ccc(cc2OC1)CN5CCCC(Oc4ccc(n3ccnc3)cc4)C5
InChi:	InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
Definition date:	2007-02-07
Last modified:	2011-06-04
Identifier:	(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine

343

343
Name:	(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID
Formula:	C30 H36 N5 O9 P
SMILES:	O=P(O)(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)C(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccc(O)cc3)C(C)C
InChi:	InChI=1S/C30H36N5O9P/c1-18(2)27(45(41,42)44-25(28(38)39)21-9-6-10-22(16-21)33-29(31)32)35-26(37)24(15-19-11-13-23(36)14-12-19)34-30(40)43-17-20-7-4-3-5-8-20/h3-14,16,18,24-25,27,36H,15,17H2,1-2H3,(H,34,40)(H,35,37)(H,38,39)(H,41,42)(H4,31,32,33)/t24-,25-,27+/m0/s1
Definition date:	2007-04-26
Last modified:	2011-06-04
Identifier:	(2S)-{[(S)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}(3-carbamimidamidophenyl)ethanoic acid

344

344
Name:	6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Formula:	C9 H7 N5 O
SMILES:	O=C1c3c(N=C(N)N1)cc2c(ncn2)c3
InChi:	InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
Definition date:	2005-10-18
Last modified:	2011-06-04
Identifier:	6-amino-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

347

347
Name:	TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
Formula:	C22 H31 N3 O6 S
SMILES:	O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2
InChi:	InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
Definition date:	2007-04-26
Last modified:	2011-06-04
Identifier:	tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate

348

348
Name:	4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
Formula:	C27 H34 N4 O2
SMILES:	O=C3N(C(C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)C(C)C)Cc5ccc(OC)cc5
InChi:	InChI=1S/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21-,22-,23-,24+,25-/m0/s1
Definition date:	2006-02-17
Last modified:	2011-06-04
Identifier:	4-[(1R,3aS,4R,8aS,8bR)-2-(4-methoxybenzyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

349

349
Name:	5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one
Formula:	C24 H21 F3 N6 O3 S
SMILES:	O=S(=O)(c1ccccc1CNc2nc(ncc2C(F)(F)F)NC=4C=CC3=NC(=O)C=C3C=4)N5CCCC5
InChi:	InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,29,30,32)
Definition date:	2008-10-15
Last modified:	2011-06-04
Identifier:	5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2H-indol-2-one

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