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M37

M37
Name:	1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
Formula:	C24 H19 F4 N5 O3 S
SMILES:	O=S(=O)(N)c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F)F
InChi:	InChI=1S/C24H19F4N5O3S/c25-17-11-14(16-6-2-4-8-21(16)37(30,35)36)9-10-18(17)31-23(34)20-12-22(24(26,27)28)32-33(20)19-7-3-1-5-15(19)13-29/h1-12H,13,29H2,(H,31,34)(H2,30,35,36)
Definition date:	2010-03-14
Last modified:	2011-06-04
Identifier:	1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

M38

M38
Name:	4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
Formula:	C20 H15 N O4
SMILES:	O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4
InChi:	InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
Definition date:	2004-04-08
Last modified:	2011-06-04
Identifier:	4-(5,11-dioxo-5,11-dihydro-6H-indeno[1,2-c]isoquinolin-6-yl)butanoic acid

2VA

2VA
Name:	2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
Formula:	C15 H23 N7 O4
SMILES:	O=C(NC3C(O)C(OC3n2cnc1c(ncnc12)N)CO)C(N)C(C)C
InChi:	InChI=1S/C15H23N7O4/c1-6(2)8(16)14(25)21-9-11(24)7(3-23)26-15(9)22-5-20-10-12(17)18-4-19-13(10)22/h4-9,11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8+,9-,11-,15-/m1/s1
Definition date:	2004-08-12
Last modified:	2011-06-04
Identifier:	2'-deoxy-2'-(L-valylamino)adenosine

M3S

M3S
Name:	2-(acetyloxy)-3-methylbenzoic acid
Formula:	C10 H10 O4
SMILES:	O=C(Oc1c(cccc1C)C(=O)O)C
InChi:	InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
Definition date:	2008-11-26
Last modified:	2011-06-04
Identifier:	2-(acetyloxy)-3-methylbenzoic acid

M44

M44
Name:	N,N'-bis(1-methylethyl)phosphorodiamidic acid
Formula:	C6 H17 N2 O2 P
SMILES:	CC(C)N[P](O)(=O)NC(C)C
InChi:	InChI=1S/C6H17N2O2P/c1-5(2)7-11(9,10)8-6(3)4/h5-6H,1-4H3,(H3,7,8,9,10)
Definition date:	2010-01-18
Last modified:	2011-06-04
Identifier:	bis(propan-2-ylamino)phosphinic acid

M4S

M4S
Name:	4-methoxybenzenesulfonamide
Formula:	C7 H9 N O3 S
SMILES:	COc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
Definition date:	2010-01-28
Last modified:	2011-06-04
Identifier:	4-methoxybenzenesulfonamide

M54

M54
Name:	6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
Formula:	C25 H22 N4 O2
SMILES:	O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O)c4)=CN5)CCCN
InChi:	InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
Definition date:	2007-09-18
Last modified:	2011-06-04
Identifier:	6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one

2XA

2XA
Name:	(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID
Formula:	C22 H20 Cl N O2 S
SMILES:	Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	(2R)-2-amino-3-[(4-chlorophenyl)-diphenyl-methyl]sulfanyl-propanoic acid

M5M

M5M
Name:	2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
Formula:	C11 H17 N4 O8 P
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2NC(=O)C)COP(=O)(O)O
InChi:	InChI=1S/C11H17N4O8P/c1-5(16)13-8-9(17)6(4-22-24(19,20)21)23-10(8)15-3-2-7(12)14-11(15)18/h2-3,6,8-10,17H,4H2,1H3,(H,13,16)(H2,12,14,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1
Definition date:	2005-03-17
Last modified:	2011-06-04
Identifier:	2'-(acetylamino)-2'-deoxycytidine 5'-(dihydrogen phosphate)

M5P

M5P
Name:	(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
Formula:	C12 H16 O2 S
SMILES:	O=C(O)C(CCCc1ccccc1)CS
InChi:	InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid

302

302
Name:	4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
Formula:	C15 H14 N4 O6
SMILES:	O=C2NC(C=NOCCON=Cc1ccc(C(=O)O)cc1)=CC(=O)N2
InChi:	InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
Definition date:	2006-08-04
Last modified:	2011-06-04
Identifier:	4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

304

304
Name:	N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
Formula:	C17 H22 N4 O2 S
SMILES:	O=C(NC)c1cc(c(cc1)C)NC(=O)c2sc(nc2)NC(CC)C
InChi:	InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
Definition date:	2008-02-01
Last modified:	2011-06-04
Identifier:	N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

30B

30B
Name:	(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
Formula:	C38 H47 N5 O7 S2
SMILES:	COc1ccc2c(O[CH]3C[CH]4[CH](C3)C(=O)N(C)CCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C
InChi:	InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
Definition date:	2009-11-06
Last modified:	2011-06-04

M80

M80
Name:	3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID
Formula:	C26 H26 N2 O5
SMILES:	O=C(O)CCc1ccc(cc1)NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3
InChi:	InChI=1S/C26H26N2O5/c29-24(30)16-13-19-11-14-22(15-12-19)27-25(31)23(17-20-7-3-1-4-8-20)28-26(32)33-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	3-[4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)phenyl]propanoic acid

M84

M84
Name:	3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID
Formula:	C16 H15 N O3
SMILES:	O=C(Nc1ccc(cc1)CCC(=O)O)c2ccccc2
InChi:	InChI=1S/C16H15NO3/c18-15(19)11-8-12-6-9-14(10-7-12)17-16(20)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,17,20)(H,18,19)
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	3-{4-[(phenylcarbonyl)amino]phenyl}propanoic acid

M8E

M8E
Name:	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
Formula:	C17 H27 N7 O4
SMILES:	n2c1c(ncnc1n(c2C=C)C3OC(C(O)C3O)CN(CCCCON)C)N
InChi:	InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
Definition date:	2008-07-31
Last modified:	2011-06-04
Identifier:	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

30X

30X
Name:	N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
Formula:	C15 H15 F6 N3 O
SMILES:	O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C
InChi:	InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1
Definition date:	2009-02-13
Last modified:	2011-06-04
Identifier:	N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide

M8M

M8M
Name:	5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
Formula:	C14 H23 N7 O4
SMILES:	n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
InChi:	InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
Definition date:	2008-07-31
Last modified:	2011-06-04
Identifier:	5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine

310

310
Name:	N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Formula:	C27 H23 Cl N4 O3
SMILES:	O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc(C(=O)C)cc3)cc4
InChi:	InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
Definition date:	2008-01-24
Last modified:	2011-06-04
Identifier:	2-{2-[4-(4-acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide

311

311
Name:	(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
Formula:	C20 H23 F N2 O
SMILES:	O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C
InChi:	InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
Definition date:	2008-04-02
Last modified:	2011-06-04
Identifier:	2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine

314

314
Name:	N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C36 H45 F2 N3 O3
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCCC(Cc3ccccc3)C4
InChi:	InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

315

315
Name:	(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
Formula:	C20 H28 F2 N4 O4 S
SMILES:	FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4
InChi:	InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1
Definition date:	2008-01-30
Last modified:	2011-06-04
Identifier:	(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

316

316
Name:	N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C35 H42 F2 N4 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CCN4
InChi:	InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

317

317
Name:	(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
Formula:	C21 H25 Cl F N3 O3 S
SMILES:	F/C(=C1/CCCC1)C(N)C(c2nc(no2)c3c(Cl)cc(cc3)S(=O)(=O)C)CC4CC4
InChi:	InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
Definition date:	2008-01-30
Last modified:	2011-06-04
Identifier:	(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

318

318
Name:	N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C34 H40 F2 N4 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CN4)C
InChi:	InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

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