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GSX

GSX
Name:	5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE
Formula:	C19 H22 Cl N3 O5 S3
SMILES:	Clc4sc(c1sc(cc1)S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3)cc4
InChi:	InChI=1S/C19H22ClN3O5S3/c1-12(18(24)22-8-10-28-11-9-22)23-7-6-13(19(23)25)21-31(26,27)17-5-3-15(30-17)14-2-4-16(20)29-14/h2-5,12-13,21H,6-11H2,1H3/t12-,13-/m0/s1
Definition date:	2006-11-02
Last modified:	2011-06-04
Identifier:	5'-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-2,2'-bithiophene-5-sulfonamide

TYX

TYX
Name:	S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE
Formula:	C11 H14 N2 O3 S
SMILES:	O=C(Nc1ccccc1)CSCC(C(=O)O)N
InChi:	InChI=1S/C11H14N2O3S/c12-9(11(15)16)6-17-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
Definition date:	2007-05-07
Last modified:	2011-06-04
Identifier:	S-[2-oxo-2-(phenylamino)ethyl]-L-cysteine

TZ1

TZ1
Name:	N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
Formula:	C16 H9 Cl N4 O S3
SMILES:	Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4
InChi:	InChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22)
Definition date:	2010-07-16
Last modified:	2011-06-04
Identifier:	N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide

U2S

U2S
Name:	1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C13 H19 N3 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCOCC3
InChi:	InChI=1S/C13H19N3O6/c17-9-1-2-16(13(20)14-9)12-11(19)10(18)8(22-12)7-15-3-5-21-6-4-15/h1-2,8,10-12,18-19H,3-7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

JCB

JCB
Name:	N-(P-TOLUENESULFONYL)-INDOLE
Formula:	C15 H13 N O2 S
SMILES:	O=S(=O)(c1ccc(cc1)C)n3c2ccccc2cc3
InChi:	InChI=1S/C15H13NO2S/c1-12-6-8-14(9-7-12)19(17,18)16-11-10-13-4-2-3-5-15(13)16/h2-11H,1H3
Definition date:	2003-07-17
Last modified:	2011-06-04
Identifier:	1-[(4-methylphenyl)sulfonyl]-1H-indole

UDS

UDS
Name:	N-[(3-HYDROXYQUINOLIN-2-YL)CARBONYL]-D-SERINE
Formula:	C13 H12 N2 O5
SMILES:	O=C(O)C(NC(=O)c1nc2ccccc2cc1O)CO
InChi:	InChI=1S/C13H12N2O5/c16-6-9(13(19)20)15-12(18)11-10(17)5-7-3-1-2-4-8(7)14-11/h1-5,9,16-17H,6H2,(H,15,18)(H,19,20)/t9-/m1/s1
Definition date:	2010-07-14
Last modified:	2011-06-04
Identifier:	N-[(3-hydroxyquinolin-2-yl)carbonyl]-D-serine

424

424
Name:	(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl2 N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:	InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2010-10-15
Last modified:	2011-06-04
Identifier:	(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

446

446
Name:	4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
Formula:	C28 H23 Br N2 O6
SMILES:	O=C(O)CCC(=O)Nc1ccc(cc1)CN3C(=C(c2c(ccc(Br)c2)C3=O)c4ccccc4)C(=O)OC
InChi:	InChI=1S/C28H23BrN2O6/c1-37-28(36)26-25(18-5-3-2-4-6-18)22-15-19(29)9-12-21(22)27(35)31(26)16-17-7-10-20(11-8-17)30-23(32)13-14-24(33)34/h2-12,15H,13-14,16H2,1H3,(H,30,32)(H,33,34)
Definition date:	2007-11-28
Last modified:	2011-06-04
Identifier:	4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid

447

447
Name:	N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide
Formula:	C29 H31 N5 O4
SMILES:	O=C(c1ccccc1)Nc2ccc(cc2)Nc5ncnc4cc(OCCCN3CCOCC3)c(OC)cc45
InChi:	InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
Definition date:	2008-04-16
Last modified:	2011-06-04
Identifier:	N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide

44U

44U
Name:	beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
Formula:	C23 H29 N3 O2
SMILES:	O=C(NCCC)C3N(C(=O)C(N)C(c1ccccc1)c2ccccc2)CCC3
InChi:	InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
Definition date:	2008-06-02
Last modified:	2011-06-04
Identifier:	beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide

46C

46C
Name:	4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
Formula:	C26 H20 Cl N O4
SMILES:	O=C(O)c1ccc(cc1)CN3C(=C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC
InChi:	InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)
Definition date:	2007-11-28
Last modified:	2011-06-04
Identifier:	4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid

A0H

A0H
Name:	N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Formula:	C24 H25 Cl N6 O3 S
SMILES:	O=S(=O)(NCc1cccc(c1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5)C
InChi:	InChI=1S/C24H25ClN6O3S/c1-35(32,33)27-14-17-3-2-4-18(13-17)21-16-31-22(25)15-26-24(31)23(29-21)28-19-5-7-20(8-6-19)30-9-11-34-12-10-30/h2-8,13,15-16,27H,9-12,14H2,1H3,(H,28,29)
Definition date:	2010-08-03
Last modified:	2011-06-04
Identifier:	N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide

FD1

FD1
Name:	N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANINYL)-D-PIPECOLINIC ACID
Formula:	C26 H28 N4 O5 S
SMILES:	O=C(N1C(C(=O)O)CCCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
InChi:	InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1
Definition date:	2001-10-19
Last modified:	2011-06-04
Identifier:	(2R)-1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-2-carboxylic acid

FD2

FD2
Name:	N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER
Formula:	C27 H30 N4 O5 S
SMILES:	O=C(N1CCC(C(=O)OC)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
InChi:	InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
Definition date:	2001-10-19
Last modified:	2011-06-04
Identifier:	methyl 1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-4-carboxylate

4FY

4FY
Name:	4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Formula:	C15 H15 N3 O4
SMILES:	O=C(c2nc(c1ccccc1)nc2C(=O)O)N3CCOCC3
InChi:	InChI=1S/C15H15N3O4/c19-14(18-6-8-22-9-7-18)11-12(15(20)21)17-13(16-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)(H,20,21)
Definition date:	2010-08-25
Last modified:	2011-06-04
Identifier:	4-(morpholin-4-ylcarbonyl)-2-phenyl-1H-imidazole-5-carboxylic acid

FKP

FKP
Name:	METHYLPIPERAZINOFORSKOLIN
Formula:	C30 H50 N2 O7
SMILES:	O=C3CC(OC4(C(OC(=O)CCCCN1CCN(C)CC1)C(O)C2C(CCC(O)C2(C)C34O)(C)C)C)(C=C)C
InChi:	InChI=1S/C30H50N2O7/c1-8-27(4)19-21(34)30(37)28(5)20(33)12-13-26(2,3)24(28)23(36)25(29(30,6)39-27)38-22(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,20,23-25,33,36-37H,1,9-19H2,2-7H3/t20-,23-,24-,25-,27-,28-,29+,30-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate

FMM

FMM
Name:	N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE
Formula:	C29 H26 Cl F N4 O4 S
SMILES:	Fc1cccc(c1)COc2ccc(cc2Cl)Nc5ncnc4c5cc(c3oc(cc3)CNCCS(=O)(=O)C)cc4
InChi:	InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
Definition date:	2004-10-04
Last modified:	2011-06-04
Identifier:	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine

FMY

FMY
Name:	N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)aniline
Formula:	C26 H27 F N8 O2
SMILES:	Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6
InChi:	InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)
Definition date:	2009-12-01
Last modified:	2011-06-04
Identifier:	4-(3-fluoro-5-morpholin-4-yl-phenyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-1H-pyrimidin-2-imine

1LG

1LG
Name:	2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
Formula:	C20 H19 Cl2 N3 O4 S2
SMILES:	O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4
InChi:	InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)
Definition date:	2005-09-15
Last modified:	2011-06-04
Identifier:	2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(morpholin-4-ylsulfonyl)benzamide

A55

A55
Name:	N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
Formula:	C15 H14 F2 N4 O2
SMILES:	O=C(NCCC2N=C(N)c1c(F)ccc(F)c1N2)c3ccoc3
InChi:	InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
Definition date:	2005-12-05
Last modified:	2011-06-04
Identifier:	N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide

19B

19B
Name:	4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide
Formula:	C30 H32 N4 O3
SMILES:	O=C(c4ccc(c(c2ccc1c(noc1c2)C3CCNCC3)c4)C)Nc6cc(N5CCOCC5)ccc6
InChi:	InChI=1S/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)
Definition date:	2008-08-26
Last modified:	2011-06-04
Identifier:	4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide

1A2

1A2
Name:	5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
Formula:	C21 H22 F2 N6 O
SMILES:	N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
InChi:	InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
Definition date:	2005-12-06
Last modified:	2011-06-04
Identifier:	5-[(4'-amino-1'-ethyl-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-3,4-dihydropyridine-2-carbonitrile

1AZ

1AZ
Name:	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C18 H19 Cl2 N5 O3
SMILES:	Clc1ccc(cc1Cl)CN4C(=O)c3c(nc(N2CCOCC2)n3C)N(C4=O)C
InChi:	InChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3
Definition date:	2009-04-27
Last modified:	2011-06-04
Identifier:	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione

1BH

1BH
Name:	N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
Formula:	C26 H33 N3 O5
SMILES:	O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
InChi:	InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide

AAA

AAA
Name:	(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
Formula:	C17 H16 Br2 N2 O2
SMILES:	Brc1cccc(Br)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
InChi:	InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)ethanamide

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