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3KR

3KR
Name:	1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide
Formula:	C22 H23 F3 N2 O7 S
SMILES:	COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2
InChi:	InChI=1S/C22H23F3N2O7S/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-6-17(7-9-19)33-16-2-4-18(5-3-16)34-22(23,24)25/h2-9H,10-15H2,1H3
Definition date:	2009-12-23
Last modified:	2011-06-04
Identifier:	1-(2-methoxyethyl)-N-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-piperidine-4-carboxamide

3LG

3LG
Name:	(5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID
Formula:	C32 H35 N3 O7
SMILES:	O=C(O)Cn5ccc4cc(OCC1N(C(=O)CNC1)c3ccc(OCCCOCc2ccccc2OC)cc3)ccc45
InChi:	InChI=1S/C32H35N3O7/c1-39-30-6-3-2-5-24(30)21-40-15-4-16-41-27-9-7-25(8-10-27)35-26(18-33-19-31(35)36)22-42-28-11-12-29-23(17-28)13-14-34(29)20-32(37)38/h2-3,5-14,17,26,33H,4,15-16,18-22H2,1H3,(H,37,38)/t26-/m1/s1
Definition date:	2006-02-27
Last modified:	2011-06-04
Identifier:	(5-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetic acid

3LM

3LM
Name:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
Formula:	C13 H19 N2 O7 P S
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C
InChi:	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+
Definition date:	2010-03-03
Last modified:	2011-06-04
Identifier:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid

3LP

3LP
Name:	1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL
Formula:	C22 H32 N2 O
SMILES:	OC(CNC1CCCCC1)Cn2c4c(c3c2CCCC3)cc(cc4)C
InChi:	InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
Definition date:	2007-03-28
Last modified:	2011-06-04
Identifier:	(2S)-1-(cyclohexylamino)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol

KR1

KR1
Name:	3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile
Formula:	C22 H20 F N5 O3
SMILES:	CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N
InChi:	InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)
Definition date:	2010-01-13
Last modified:	2011-06-04
Identifier:	3-[3-[(2-azanyl-6-fluoro-pyridin-4-yl)methyl]-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl]carbonyl-5-methyl-benzenecarbonitrile

KRI

KRI
Name:	(S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID
Formula:	C9 H17 N O6 S
SMILES:	O=C(C(O)C(O)CSCCC(N)C(=O)O)CO
InChi:	InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1
Definition date:	2005-01-03
Last modified:	2011-06-04
Identifier:	(2S)-2-amino-4-{[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid (non-preferred name)

KRJ

KRJ
Name:	4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide
Formula:	C22 H25 N5 O
SMILES:	O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
InChi:	InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)
Definition date:	2009-11-25
Last modified:	2011-06-04
Identifier:	4-cyano-N-(2-cyclohexen-1-yl-4-piperidin-4-yl-phenyl)-1H-imidazole-2-carboxamide

KRL

KRL
Name:	5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
Formula:	C22 H27 N5 O2
SMILES:	CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4
InChi:	InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)
Definition date:	2009-11-25
Last modified:	2011-06-04
Identifier:	5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-yl-phenyl]furan-2-carboxamide

KRP

KRP
Name:	3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile
Formula:	C19 H21 N3 O3
SMILES:	CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
InChi:	InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25)
Definition date:	2010-01-15
Last modified:	2011-06-04
Identifier:	3-(2,6-dioxo-5-propan-2-yl-3-propyl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile

3MN

3MN
Name:	3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE
Formula:	C28 H25 N5 O2
SMILES:	N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc2ccc3)C)CCCn5ccnc5
InChi:	InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1
Definition date:	2005-11-30
Last modified:	2011-06-04
Identifier:	3-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile

KRV

KRV
Name:	3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
Formula:	C18 H19 N3 O3
SMILES:	CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C
InChi:	InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)
Definition date:	2010-01-15
Last modified:	2011-06-04
Identifier:	3-(3-ethyl-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile

3MR

3MR
Name:	(4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE
Formula:	C31 H42 N4 O2
SMILES:	O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5
InChi:	InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
Definition date:	2007-05-31
Last modified:	2011-06-04
Identifier:	(4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide

KS1

KS1
Name:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H17 N7
SMILES:	n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
InChi:	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KS4

KS4
Name:	1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H19 N5 O2
SMILES:	n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N
InChi:	InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KS5

KS5
Name:	1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H16 N6
SMILES:	n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
InChi:	InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

3N1

3N1
Name:	(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
Formula:	C11 H9 Cl O2 S
SMILES:	O=C(O)Cc2sc1ccc(Cl)cc1c2C
InChi:	InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
Definition date:	2010-05-19
Last modified:	2011-06-04
Identifier:	(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid

3N2

3N2
Name:	(5-chloro-1-benzothiophen-3-yl)acetic acid
Formula:	C10 H7 Cl O2 S
SMILES:	O=C(O)Cc1c2cc(Cl)ccc2sc1
InChi:	InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
Definition date:	2010-05-19
Last modified:	2011-06-04
Identifier:	(5-chloro-1-benzothiophen-3-yl)acetic acid

KSA

KSA
Name:	K-252A
Formula:	C27 H21 N3 O5
SMILES:	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
InChi:	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
Definition date:	2003-09-23
Last modified:	2011-06-04
Identifier:	methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

3N3

3N3
Name:	(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
Formula:	C17 H15 N O4
SMILES:	O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
InChi:	InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m0/s1
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

3N4

3N4
Name:	naphtho[2,1-b]thiophen-1-ylacetic acid
Formula:	C14 H10 O2 S
SMILES:	O=C(O)Cc1c3c(sc1)ccc2ccccc23
InChi:	InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	naphtho[2,1-b]thiophen-1-ylacetic acid

KSC

KSC
Name:	7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C19 H22 N6 O2
SMILES:	COc1ccc(Nc2nn3c(NCC4CC4)cc(C)nc3c2C(N)=O)cc1
InChi:	InChI=1S/C19H22N6O2/c1-11-9-15(21-10-12-3-4-12)25-19(22-11)16(17(20)26)18(24-25)23-13-5-7-14(27-2)8-6-13/h5-9,12,21H,3-4,10H2,1-2H3,(H2,20,26)(H,23,24)
Definition date:	2010-02-01
Last modified:	2011-06-04
Identifier:	7-(cyclopropylmethylamino)-2-[(4-methoxyphenyl)amino]-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

3N5

3N5
Name:	(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
Formula:	C17 H15 N O4
SMILES:	O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
InChi:	InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1
Definition date:	2010-05-26
Last modified:	2011-06-04
Identifier:	(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

KSE

KSE
Name:	7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C20 H27 N7 O3
SMILES:	COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
InChi:	InChI=1S/C20H27N7O3/c1-11-6-15(23-10-20(2,3)22)27-19(24-11)16(17(21)28)18(26-27)25-12-7-13(29-4)9-14(8-12)30-5/h6-9,23H,10,22H2,1-5H3,(H2,21,28)(H,25,26)
Definition date:	2010-01-12
Last modified:	2011-06-04
Identifier:	7-[(2-azanyl-2-methyl-propyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

3N7

3N7
Name:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine
Formula:	C18 H18 N8
SMILES:	n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc5cc4cnnc4cc5
InChi:	InChI=1S/C18H18N8/c1-10-6-16(22-17-8-15(25-26-17)11-2-3-11)23-18(20-10)21-13-4-5-14-12(7-13)9-19-24-14/h4-9,11H,2-3H2,1H3,(H,19,24)(H3,20,21,22,23,25,26)
Definition date:	2010-06-07
Last modified:	2011-06-04
Identifier:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-(1H-indazol-5-yl)-6-methylpyrimidine-2,4-diamine

KSF

KSF
Name:	N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
Formula:	C18 H13 Cl N4
SMILES:	Clc1ccccc1Nc3ncc(n2c3cnc2)c4ccccc4
InChi:	InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
Definition date:	2008-04-14
Last modified:	2011-06-04
Identifier:	N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

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