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Q72

Q72
Name:	(S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
Formula:	C36 H54 N8 O4 S
SMILES:	O=C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc4cc(C(=[N@H])N)ccc4
InChi:	InChI=1/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)43-16-14-42(15-17-43)34(45)26-10-12-44(13-11-26)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1/f/h37,39H,38,40H2/b37-33+,39-36-
Definition date:	2006-05-04
Last modified:	2008-10-14
Identifier:	4-({4-[(2S)-3-(3-carbamimidoylphenyl)-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propanoyl]piperazin-1-yl}carbonyl)piperidine-1-carboximidamide

638

638
Name:	[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]
Formula:	C41 H38 N6 O5 S2
SMILES:	O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)Nc2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Nc7nccs7
InChi:	InChI=1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1/f/h44-45H
Synonyms:	XV638
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1,3-thiazol-2-ylbenzamide)

FCY

FCY
Name:	FREE CYSTEINE
Formula:	C3 H7 N O2 S
SMILES:	O=C(O)C(N)CS
InChi:	InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	L-cysteine

GDB

GDB
Name:	1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE
Formula:	C16 H19 N5 O10 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O
InChi:	InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1/f/h18-19,23,26H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine

GLI

GLI
Name:	ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME
Formula:	C29 H47 N5 O7
SMILES:	O=C(OC)C(NC(=O)C(NC(=O)CCC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1)C(C)C)C(C)C
InChi:	InChI=1/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1/f/h31-34H
Synonyms:	SKF 107457
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate

HP3

HP3
Name:	2,3-PROPANDIOL
Formula:	C3 H8 O2
SMILES:	OCC(O)C
InChi:	InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(2R)-propane-1,2-diol

HPG

HPG
Name:	HYDROXYPROPYLOXY GROUP
Formula:	C3 H8 O2
SMILES:	OCCCO
InChi:	InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	propane-1,3-diol

1NI

1NI
Name:	4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3-METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROPYL]-AMIDE
Formula:	C45 H58 N6 O7
SMILES:	O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c3ccccc3ccc4
InChi:	InChI=1/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35-,36-,37-,38-,39-,41-/m0/s1/f/h47-51H,46H2
Synonyms:	LP-130
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name)

1PY

1PY
Name:	2-OXO-3-PHENYLPROPIONIC ACID
Formula:	C9 H8 O3
SMILES:	O=C(C(=O)O)Cc1ccccc1
InChi:	InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	2-oxo-3-phenylpropanoic acid

ICI

ICI
Name:	ISOCITRIC ACID
Formula:	C6 H8 O7
SMILES:	O=C(O)C(CC(=O)O)C(O)C(=O)O
InChi:	InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/f/h7,10,12H
Definition date:	1999-08-04
Last modified:	2008-10-14
Identifier:	3-carboxy-2,3-dideoxy-L-threo-pentaric acid

148

148
Name:	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Formula:	C8 H19 N O5
SMILES:	OCCN(C(CO)(CO)CO)CCO
InChi:	InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
Definition date:	2001-10-02
Last modified:	2008-10-14
Identifier:	2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

CRY

CRY
Name:	PROPANE-1,2,3-TRIOL
Formula:	C3 H8 O3
SMILES:	OCC(O)CO
InChi:	InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Synonyms:	GLYCEROL
Definition date:	1999-11-19
Last modified:	2008-10-14
Identifier:	propane-1,2,3-triol

CYP

CYP
Name:	9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHRENE
Formula:	C24 H27 N3 O7 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O
InChi:	InChI=1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1/f/h26-27,29,33H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	L-gamma-glutamyl-S-[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-L-cysteinylglycine

DLA

DLA
Name:	D-LACTIC ACID
Formula:	C3 H6 O3
SMILES:	O=C(O)C(O)C
InChi:	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(2R)-2-hydroxypropanoic acid

DSX

DSX
Name:	BATIMASTAT
Formula:	C23 H31 N3 O4 S2
SMILES:	O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
InChi:	InChI=1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1/f/h24-26H
Synonyms:	BB-99
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(2R,3S)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide

HAP

HAP
Name:	(N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANYL)METHYL AMINE
Formula:	C18 H27 N3 O4
SMILES:	O=C(NO)CC(C(=O)NC(C(=O)NC)Cc1ccccc1)CC(C)C
InChi:	InChI=1/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1/f/h19-21H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(2R)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)butanediamide

INY

INY
Name:	CARPROPAMIDE
Formula:	C15 H18 Cl3 N O
SMILES:	O=C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl
InChi:	InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1/f/h19H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide

ISB

ISB
Name:	ISOBUTYRIC ACID
Formula:	C4 H8 O2
SMILES:	O=C(O)C(C)C
InChi:	InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H
Definition date:	2000-08-18
Last modified:	2008-10-14
Identifier:	2-methylpropanoic acid

LLA

LLA
Name:	L-2-HYDROXY-3-PHENYL-PROPIONIC ACID
Formula:	C9 H10 O3
SMILES:	O=C(O)C(O)Cc1ccccc1
InChi:	InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H
Definition date:	1999-07-27
Last modified:	2008-10-14
Identifier:	(2S)-2-hydroxy-3-phenylpropanoic acid

LOF

LOF
Name:	3-PHENYL-LACTIC ACID
Formula:	C9 H10 O3
SMILES:	O=C(O)C(O)Cc1ccccc1
InChi:	InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(2S)-2-hydroxy-3-phenylpropanoic acid

LP2

LP2
Name:	N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMINO-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONYL]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE
Formula:	C45 H58 N6 O7
SMILES:	O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c3ccccc3ccc4
InChi:	InChI=1/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35-,36-,37-,38-,39-,41-/m0/s1/f/h47-51H,46H2
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name)

450

450
Name:	{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE
Formula:	C33 H38 N4 O3
SMILES:	OC2C(N(Cc1cccc(N)c1)C(O)N(C(C2O)Cc3ccccc3)Cc4cccc(N)c4)Cc5ccccc5
InChi:	InChI=1/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
Synonyms:	DMP450
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

MHM

MHM
Name:	[7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON
Formula:	C34 H32 Fe N4 O4
SMILES:	O=C(O)CCC=1C7=[N+]4C(C=1C)=Cc5c(C=C)c(c6C=C8[N+]3=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C=C)C)C
InChi:	InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Synonyms:	MESOHEME
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(2+)

MIP

MIP
Name:	MONOISOPROPYL ESTER PHOSPHONIC ACID
Formula:	C3 H9 O4 P
SMILES:	O=P(O)(O)OC(C)C
InChi:	InChI=1/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/f/h4-5H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	1-methylethyl dihydrogen phosphate

MP3

MP3
Name:	3-PHOSPHOGLYCERIC ACID
Formula:	C3 H7 O7 P
SMILES:	O=P(O)(O)OCC(O)C(=O)O
InChi:	InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid

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223790

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