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FJD

FJD
Name:	3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
Formula:	C22 H28 Cl N4 O3 S
SMILES:	C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4oc(cn4)c5sc(Cl)cc5
InChi:	InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1
Definition date:	2011-01-13
Last modified:	2011-12-23
Identifier:	3-[(3aS,4R,5S,8aS,8bR)-4-[5-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium

AQN

AQN
Name:	9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
Formula:	C14 H8 O5 S
SMILES:	O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3
InChi:	InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)
Definition date:	2011-10-20
Last modified:	2011-12-23
Identifier:	9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

2L8

2L8
Name:	[(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Formula:	C23 H30 N7 O12 P
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)Cn3nnc(c3)COC5C(OC(N4C(=O)NC(=O)C(=C4)C)C5)COP(=O)(O)O)C
InChi:	InChI=1S/C23H30N7O12P/c1-11-5-29(22(34)24-20(11)32)18-3-14(31)16(41-18)8-28-7-13(26-27-28)9-39-15-4-19(42-17(15)10-40-43(36,37)38)30-6-12(2)21(33)25-23(30)35/h5-7,14-19,31H,3-4,8-10H2,1-2H3,(H,24,32,34)(H,25,33,35)(H2,36,37,38)/t14-,15-,16+,17+,18+,19+/m0/s1
Definition date:	2011-01-26
Last modified:	2011-12-23
Identifier:	[(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)

BEZ

BEZ
Name:	BENZOIC ACID
Formula:	C7 H6 O2
SMILES:	O=C(O)c1ccccc1
InChi:	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Definition date:	1999-07-08
Last modified:	2011-12-20
Identifier:	benzoic acid

LUN

LUN
Name:	(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
Formula:	C25 H27 F N4 O
SMILES:	Fc1cc2cc(nc2cc1)C(=O)N4c3c(cccc3)C6(C4)CN(C5CCCNC5)CC6
InChi:	InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19-,25-/m1/s1
Definition date:	2011-02-25
Last modified:	2011-12-16
Identifier:	(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone

3YH

3YH
Name:	3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide
Formula:	C23 H19 N5 O4 S
SMILES:	O=S(=O)(N)c1ccccc1c2ccc(cc2)NC(=O)c4conc4c3cc(ccc3)C(=[N@H])N
InChi:	InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
Definition date:	2010-12-16
Last modified:	2011-12-16
Identifier:	3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide

FO5

FO5
Name:	3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile
Formula:	C14 H14 N4 O2 S
SMILES:	N#CCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
InChi:	InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2
Definition date:	2011-09-13
Last modified:	2011-12-16
Identifier:	3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile

EVF

EVF
Name:	1,3-benzothiazole-2-sulfonamide
Formula:	C7 H6 N2 O2 S2
SMILES:	O=S(=O)(c1nc2ccccc2s1)N
InChi:	InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)
Definition date:	2011-06-03
Last modified:	2011-12-16
Identifier:	1,3-benzothiazole-2-sulfonamide

D61

D61
Name:	(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
Formula:	C36 H41 N O7
SMILES:	O=C(O)C(OCC(=O)O)C(OCCCCCc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3cc4
InChi:	InChI=1S/C36H41NO7/c38-32(39)25-44-34(36(41)42)33(43-22-10-2-4-12-27-18-20-29-14-6-8-16-31(29)24-27)35(40)37-21-9-1-3-11-26-17-19-28-13-5-7-15-30(28)23-26/h5-8,13-20,23-24,33-34H,1-4,9-12,21-22,25H2,(H,37,40)(H,38,39)(H,41,42)/t33-,34-/m1/s1
Definition date:	2011-01-12
Last modified:	2011-12-16
Identifier:	(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid

3TD

3TD
Name:	(1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol
Formula:	C10 H15 N2 O9 P
SMILES:	O=C1NC=C(C(=O)N1C)C2OC(COP(=O)(O)O)C(O)C2O
InChi:	InChI=1S/C10H15N2O9P/c1-12-9(15)4(2-11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1
Definition date:	2011-01-18
Last modified:	2011-12-14
Identifier:	(1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol

U2N

U2N
Name:	2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
Formula:	C9 H14 N3 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(N)C2O
InChi:	InChI=1S/C9H14N3O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2006-11-16
Last modified:	2011-12-12
Identifier:	2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate)

PPP

PPP
Name:	3-PHENYL-1,2-PROPANDIOL
Formula:	C9 H12 O2
SMILES:	OC(Cc1ccccc1)CO
InChi:	InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-12-12
Identifier:	(2S)-3-phenylpropane-1,2-diol

B7D

B7D
Name:	(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Formula:	C8 H8 Cl3 N3 O4 S2
SMILES:	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
InChi:	InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
Definition date:	2009-08-10
Last modified:	2011-12-12
Identifier:	(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

BA4

BA4
Name:	[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
Formula:	C17 H23 N3 O7
SMILES:	O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)CCC)Nc2ccccc2
InChi:	InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1
Synonyms:	N-butyryl-PUGNAc
Definition date:	2009-04-15
Last modified:	2011-12-12
Identifier:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]butanamide (non-preferred name)

LYW

LYW
Name:	1-AMINO-1-CARBONYL PENTANE
Formula:	C6 H13 N O
SMILES:	O=CC(N)CCCC
InChi:	InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-12-12
Identifier:	(2S)-2-aminohexanal

AB5

AB5
Name:	2(S)-AMINO-6-BORONOHEXANOIC ACID
Formula:	C6 H16 B N O5
SMILES:	O=C(O)C(CCCC[B-](O)(O)O)[NH3+]
InChi:	InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/p+1/t5-/m0/s1
Definition date:	2005-08-26
Last modified:	2011-12-12
Identifier:	[(5S)-5-ammonio-5-carboxypentyl](trihydroxy)borate(1-)

MMR

MMR
Name:	methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside
Formula:	C12 H21 N O8
SMILES:	O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C
InChi:	InChI=1S/C12H21NO8/c1-5(11(17)18)20-10-8(13-6(2)15)12(19-3)21-7(4-14)9(10)16/h5,7-10,12,14,16H,4H2,1-3H3,(H,13,15)(H,17,18)/t5-,7-,8-,9-,10-,12-/m1/s1
Synonyms:	1-O-METHYL-N-ACETYL-MURAMIC ACID
Definition date:	2007-05-16
Last modified:	2011-12-12
Identifier:	methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside

CHA

CHA
Name:	1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE
Formula:	C9 H19 N O
SMILES:	OCC(N)CC1CCCCC1
InChi:	InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-12-12
Identifier:	(2S)-2-amino-3-cyclohexylpropan-1-ol

CPP

CPP
Name:	2-CYCLOPROPYLMETHYLENEPROPANAL
Formula:	C7 H12 O
SMILES:	O=CC(C)CC1CC1
InChi:	InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-12-12
Identifier:	(2S)-3-cyclopropyl-2-methylpropanal

CB2

CB2
Name:	PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
Formula:	C9 H13 Br N3 O8 P
SMILES:	BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O)N
InChi:	InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1
Synonyms:	5-BROMO-CYTIDINEMONOPHOSPHATE
Definition date:	2003-05-19
Last modified:	2011-12-12
Identifier:	4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one

FDC

FDC
Name:	IRON(III) DICITRATE
Formula:	C12 H22 Fe2 O14
SMILES:	[O][CH]1O\|[Fe]23\|4\|O[CH]([O])CC5(C[CH]([O])O\|[Fe]\|67(\|O[CH]([O])CC(C1)([CH]([O])O\|6)[OH]27)[OH]35)[CH]([O])O\|4
InChi:	InChI=1/2C6H14O7.2Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10
Synonyms:	DINUCLEAR FERRIC CITRATE
Definition date:	2002-01-07
Last modified:	2011-12-12

G25

G25
Name:	GUANOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O8 P
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
InChi:	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Definition date:	2002-08-23
Last modified:	2011-12-12
Identifier:	5'-guanylic acid

FRF

FRF
Name:	PHE-REDUCED-PHE
Formula:	C18 H22 N2 O2
SMILES:	O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1
Definition date:	2002-02-27
Last modified:	2011-12-12
Identifier:	N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine

09O

09O
Name:	1-(pyridin-3-yl)-1,4-diazepane
Formula:	C10 H15 N3
SMILES:	n1cc(ccc1)N2CCCNCC2
InChi:	InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
Definition date:	2011-11-07
Last modified:	2011-12-09
Identifier:	1-(pyridin-3-yl)-1,4-diazepane

09P

09P
Name:	1-(5-ethoxypyridin-3-yl)-1,4-diazepane
Formula:	C12 H19 N3 O
SMILES:	O(c1cc(cnc1)N2CCCNCC2)CC
InChi:	InChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
Definition date:	2011-11-07
Last modified:	2011-12-09
Identifier:	1-(5-ethoxypyridin-3-yl)-1,4-diazepane

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