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23N

23N
Name:	(2R)-2-benzyl-3-nitropropanoic acid
Formula:	C10 H11 N O4
SMILES:	[O-][N+](=O)CC(C(=O)O)Cc1ccccc1
InChi:	InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
Definition date:	2007-10-03
Last modified:	2011-06-04
Identifier:	(2R)-2-benzyl-3-nitropropanoic acid

23U

23U
Name:	beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:	C27 H28 Cl N3 O2
SMILES:	O=C(NCc1cccc(Cl)c1)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
InChi:	InChI=1S/C27H28ClN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25+/m0/s1
Definition date:	2008-06-19
Last modified:	2011-06-04
Identifier:	beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide

24F

24F
Name:	(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid
Formula:	C23 H30 N2 O7 S2
SMILES:	O=S(=O)(c2sc(c1ccc(OCC)cc1)cc2)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3
InChi:	InChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1
Definition date:	2008-09-26
Last modified:	2011-06-04
Identifier:	(2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid

24H

24H
Name:	{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
Formula:	C9 H14 N5 O6 P
SMILES:	O=P(O)(O)COC(CO)Cn1c2N=C(NC(=O)c2nc1)N
InChi:	InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m0/s1
Definition date:	2009-04-15
Last modified:	2011-06-04
Identifier:	{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid

250

250
Name:	(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
Formula:	C9 H20 N2 O5 S
SMILES:	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
InChi:	InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m1/s1
Definition date:	2007-09-17
Last modified:	2011-06-04
Identifier:	(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

91U

91U
Name:	N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:	C23 H32 Cl N3 O3
SMILES:	O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3
InChi:	InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
Definition date:	2008-11-06
Last modified:	2011-06-04
Identifier:	N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

983

983
Name:	(5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
Formula:	C31 H40 N3 O8 P S
SMILES:	O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)Cc3ccccc3)C(C)C
InChi:	InChI=1S/C31H40N3O8PS/c1-22(2)29(43(38,39)20-28(30(35)36)26-15-9-14-25(16-26)18-32)34-44(40,41)21-27(17-23-10-5-3-6-11-23)33-31(37)42-19-24-12-7-4-8-13-24/h3-16,22,27-29,34H,17-21,32H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)/t27-,28-,29+/m0/s1
Definition date:	2007-04-26
Last modified:	2011-06-04
Identifier:	(5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-(1-methylethyl)-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide

985

985
Name:	(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
Formula:	C19 H22 N4 O2
SMILES:	O=C(O)C=Cc1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3
InChi:	InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
Definition date:	2008-11-04
Last modified:	2011-06-04
Identifier:	(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid

9HI

9HI
Name:	(3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid
Formula:	C33 H35 F2 N3 O7 S
SMILES:	O=C(N)c1ccc(cc1)NS(=O)(=O)c3c(c(c2ccc(F)cc2)n(c3C(C)C)CCC(O)CC(O)CC(=O)O)c4ccc(F)cc4
InChi:	InChI=1S/C33H35F2N3O7S/c1-19(2)30-32(46(44,45)37-25-13-7-22(8-14-25)33(36)43)29(20-3-9-23(34)10-4-20)31(21-5-11-24(35)12-6-21)38(30)16-15-26(39)17-27(40)18-28(41)42/h3-14,19,26-27,37,39-40H,15-18H2,1-2H3,(H2,36,43)(H,41,42)/t26-,27-/m1/s1
Definition date:	2008-02-27
Last modified:	2011-06-04
Identifier:	(3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid

9JZ

9JZ
Name:	(3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide
Formula:	C28 H38 N6 O3
SMILES:	O=C(N3C(C(=O)Nc2ccccc2c1ncccn1)C(C)CC3)C(NC(=O)C(NC)C)C4CCCCC4
InChi:	InChI=1S/C28H38N6O3/c1-18-14-17-34(28(37)23(20-10-5-4-6-11-20)33-26(35)19(2)29-3)24(18)27(36)32-22-13-8-7-12-21(22)25-30-15-9-16-31-25/h7-9,12-13,15-16,18-20,23-24,29H,4-6,10-11,14,17H2,1-3H3,(H,32,36)(H,33,35)/t18-,19-,23-,24-/m0/s1
Definition date:	2009-06-04
Last modified:	2011-06-04
Identifier:	(3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide

9NF

9NF
Name:	DANSYL-L-PHENYLALANINE
Formula:	C21 H22 N2 O4 S
SMILES:	O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3ccccc3
InChi:	InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1
Definition date:	2010-10-28
Last modified:	2011-06-04
Identifier:	N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-phenylalanine

A00

A00
Name:	N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
Formula:	C33 H44 N4 O6 S
SMILES:	O=S(=O)(c1ccc(N)cc1)N(C(CCCCNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO)CC(C)C
InChi:	InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1
Definition date:	2007-08-10
Last modified:	2011-06-04
Identifier:	N-[(5S)-5-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide

A33

A33
Name:	2-(carboxymethyl)-D-aspartic acid
Formula:	C6 H9 N O6
SMILES:	O=C(O)CC(N)(C(=O)O)CC(=O)O
InChi:	InChI=1S/C6H9NO6/c7-6(5(12)13,1-3(8)9)2-4(10)11/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
Definition date:	2007-10-25
Last modified:	2011-06-04
Identifier:	2-(carboxymethyl)-D-aspartic acid

A49

A49
Name:	N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Formula:	C23 H30 F3 N3 O3
SMILES:	FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=O)N)CC2)CC3)C4CC4)C
InChi:	InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
Definition date:	2009-01-12
Last modified:	2011-06-04
Identifier:	N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

A5A

A5A
Name:	'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
Formula:	C13 H19 N7 O7 S
SMILES:	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
InChi:	InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
Definition date:	2003-01-08
Last modified:	2011-06-04
Identifier:	5'-O-(L-alanylsulfamoyl)adenosine

AA6

AA6
Name:	3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID
Formula:	C11 H16 N2 O5
SMILES:	O=C(O)C(NC)Cc1c(cc(O)c(O)c1)NCO
InChi:	InChI=1S/C11H16N2O5/c1-12-8(11(17)18)2-6-3-9(15)10(16)4-7(6)13-5-14/h3-4,8,12-16H,2,5H2,1H3,(H,17,18)/t8-/m0/s1
Definition date:	1999-08-09
Last modified:	2011-06-04
Identifier:	3-hydroxy-6-[(hydroxymethyl)amino]-N-methyl-L-tyrosine

AA9

AA9
Name:	N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Formula:	C35 H47 N5 O5 S
SMILES:	O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC)cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C
InChi:	InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1
Definition date:	2010-05-24
Last modified:	2011-06-04
Identifier:	N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-[(methylsulfonyl)(phenyl)amino]benzamide

AAU

AAU
Name:	(5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Formula:	C36 H39 N3 O8
SMILES:	O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc(O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc5
InChi:	InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1
Definition date:	2005-07-01
Last modified:	2011-06-04
Identifier:	(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one

ABJ

ABJ
Name:	3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
Formula:	C14 H15 N5 O
SMILES:	n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
InChi:	InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
Definition date:	2008-09-25
Last modified:	2011-06-04
Identifier:	3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

ABY

ABY
Name:	N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
Formula:	C17 H25 N3 O5 S
SMILES:	O=C(O)CNC(=O)C(NC(=O)CCCN)CSCc1ccc(OC)cc1
InChi:	InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
Definition date:	2003-06-09
Last modified:	2011-06-04
Identifier:	N-(4-aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine

ACC

ACC
Name:	N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE
Formula:	C13 H24 N3 O6 S2
SMILES:	O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)[NH3+])CS)CSC
InChi:	InChI=1S/C13H23N3O6S2/c1-24-6-9(13(21)22)16-11(18)8(5-23)15-10(17)4-2-3-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8-,9+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-[(5S)-5-ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine

ACV

ACV
Name:	L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
Formula:	C14 H25 N3 O6 S
SMILES:	O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:	InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine

ACW

ACW
Name:	D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE
Formula:	C15 H25 N3 O6 S
SMILES:	O=C(NC(C(=O)O)C1(C)CC1)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:	InChI=1S/C15H25N3O6S/c1-15(5-6-15)11(14(23)24)18-12(20)9(7-25)17-10(19)4-2-3-8(16)13(21)22/h8-9,11,25H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,11-/m0/s1
Definition date:	2006-06-13
Last modified:	2011-06-04
Identifier:	N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine

AEP

AEP
Name:	3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIONIC ACID
Formula:	C7 H14 N O6 P
SMILES:	O=P(O)(CC(C(=O)O)C)C(N)CC(=O)O
InChi:	InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1
Definition date:	2002-04-23
Last modified:	2011-06-04
Identifier:	(2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid

AF4

AF4
Name:	2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
Formula:	C24 H32 N4 O
SMILES:	o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c3ccc(cc3)C(N)NC(C)C
InChi:	InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24?/m0/s1
Definition date:	2006-05-09
Last modified:	2011-06-04
Identifier:	(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]

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