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4MB

4MB
Name:	4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
Formula:	C8 H9 N O4 S
SMILES:	O=S(=O)(Nc1ccc(cc1)C(=O)O)C
InChi:	InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
Definition date:	2006-06-21
Last modified:	2011-06-04
Identifier:	4-[(methylsulfonyl)amino]benzoic acid

4MD

4MD
Name:	N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
Formula:	C14 H15 Cl N2 O4 S2
SMILES:	Clc1ccc(cc1)CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
InChi:	InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
Definition date:	2008-06-03
Last modified:	2011-06-04
Identifier:	N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide

4MF

4MF
Name:	1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
Formula:	C14 H18 N O6 P
SMILES:	O=P(O)(O)OCC3OC(n2ccc1c(cccc12)C)CC3O
InChi:	InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
Definition date:	2007-03-16
Last modified:	2011-06-04
Identifier:	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-indole

4MR

4MR
Name:	5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
Formula:	C24 H22 N6 O4
SMILES:	O=C3NC(=O)NC(=O)C3(c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5
InChi:	InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
Definition date:	2007-02-16
Last modified:	2011-06-04
Identifier:	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

4MV

4MV
Name:	4-METHYL VALERIC ACID
Formula:	C6 H12 O2
SMILES:	O=C(O)CCC(C)C
InChi:	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Definition date:	2001-02-09
Last modified:	2011-06-04
Identifier:	4-methylpentanoic acid

4NA

4NA
Name:	1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
Formula:	C16 H11 Cl O2
SMILES:	Clc2c(O)ccc1cc(ccc12)c3ccc(O)cc3
InChi:	InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
Definition date:	2005-03-02
Last modified:	2011-06-04
Identifier:	1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

4NC

4NC
Name:	4-NITROCATECHOL
Formula:	C6 H5 N O4
SMILES:	[O-][N+](=O)c1cc(O)c(O)cc1
InChi:	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-nitrobenzene-1,2-diol

PK2

PK2
Name:	6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C19 H27 N7 O
SMILES:	O=C1c3c(N=C(N)N1)c(c2nc(nc2c3)NC)CCNCC4CCCCC4
InChi:	InChI=1S/C19H27N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h9,11,22H,2-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27)
Definition date:	2008-10-02
Last modified:	2011-06-04
Identifier:	6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

PK3

PK3
Name:	6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C12 H14 N6 O2
SMILES:	O=C3NC(=Nc2c(c1nc(nc1cc23)NC)CCO)N
InChi:	InChI=1S/C12H14N6O2/c1-14-12-15-7-4-6-8(16-11(13)18-10(6)20)5(2-3-19)9(7)17-12/h4,19H,2-3H2,1H3,(H2,14,15,17)(H3,13,16,18,20)
Definition date:	2008-10-02
Last modified:	2011-06-04
Identifier:	6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

4NH

4NH
Name:	4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Formula:	C17 H23 N3 O5 S2
SMILES:	O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2
InChi:	InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
Definition date:	2005-07-15
Last modified:	2011-06-04
Identifier:	(3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

4NI

4NI
Name:	4-nitrobutanoic acid
Formula:	C4 H7 N O4
SMILES:	[O-][N+](=O)CCCC(=O)O
InChi:	InChI=1S/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)
Definition date:	2007-09-10
Last modified:	2011-06-04
Identifier:	4-nitrobutanoic acid

4NL

4NL
Name:	4-AMINOPHENOL
Formula:	C6 H7 N O
SMILES:	Oc1ccc(N)cc1
InChi:	InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
Definition date:	2007-02-05
Last modified:	2011-06-04
Identifier:	4-aminophenol

4NM

4NM
Name:	4-NITROPHENYL METHANETHIOL
Formula:	C7 H8 N O2 S
SMILES:	O=[N+](O)c1ccc(cc1)CS
InChi:	InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4H,5H2,(H-,9,10,11)/p+1
Definition date:	2008-02-08
Last modified:	2011-06-04
Identifier:	hydroxy(oxo)[4-(sulfanylmethyl)phenyl]ammonium

4NP

4NP
Name:	4-NITROPHENYL PHOSPHATE
Formula:	C6 H6 N O6 P
SMILES:	O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)O
InChi:	InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
Definition date:	1999-09-21
Last modified:	2011-06-04
Identifier:	4-nitrophenyl dihydrogen phosphate

PKF

PKF
Name:	CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME
Formula:	C36 H52 N6 O9 P
SMILES:	O=C(NC(C(=O)NC(Cc1ccccc1)P(=O)(O)NC(C(=O)N2C(C(=O)OC)CCC2)C)CCCC[NH3+])C4N(C(=O)OCc3ccccc3)CCC4
InChi:	InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28-,29-,30-,31+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	methyl N-[(R)-[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl]-L-alanyl-L-prolinate

4NZ

4NZ
Name:	4-nitrobenzenesulfonamide
Formula:	C6 H6 N2 O4 S
SMILES:	O=S(=O)(N)c1ccc([N+]([O-])=O)cc1
InChi:	InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
Definition date:	2010-04-01
Last modified:	2011-06-04
Identifier:	4-nitrobenzenesulfonamide

4OC

4OC
Name:	4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE
Formula:	C11 H18 N3 O8 P
SMILES:	O=C1N=C(NC)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O
InChi:	InChI=1S/C11H18N3O8P/c1-12-7-3-4-14(11(16)13-7)10-9(20-2)8(15)6(22-10)5-21-23(17,18)19/h3-4,6,8-10,15H,5H2,1-2H3,(H,12,13,16)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1
Definition date:	2006-08-24
Last modified:	2011-06-04
Identifier:	N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)

PL0

PL0
Name:	1-phenylguanidine
Formula:	C7 H9 N3
SMILES:	[N@H]=C(Nc1ccccc1)N
InChi:	InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)
Definition date:	2007-06-26
Last modified:	2011-06-04
Identifier:	1-phenylguanidine

PL1

PL1
Name:	COBALT (III)-DEGLYCOPEPLEOMYCIN
Formula:	C48 H68 Co N17 O12 S2
SMILES:	O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:	InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	For multi-component charged structures, a total zero charge is required!

PL2

PL2
Name:	(4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
Formula:	C13 H24 N5 O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNCCCCNC(=[N@H])N)C
InChi:	InChI=1S/C13H24N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6,16,19H,2-5,7-8H2,1H3,(H4,14,15,17)(H2,20,21,22)
Definition date:	2006-11-14
Last modified:	2011-06-04
Identifier:	(4-{[(4-carbamimidamidobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

PL3

PL3
Name:	HEXADECAN-1-OL
Formula:	C16 H34 O
SMILES:	OCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Definition date:	2007-03-07
Last modified:	2011-06-04
Identifier:	hexadecan-1-ol

PL4

PL4
Name:	(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid
Formula:	C15 H24 N3 O9 P
SMILES:	O=C(O)C(N)CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChi:	InChI=1S/C15H24N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1
Definition date:	2008-09-22
Last modified:	2011-06-04
Identifier:	(2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid

PL5

PL5
Name:	(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid
Formula:	C15 H22 N3 O9 P
SMILES:	O=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
InChi:	InChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1
Definition date:	2008-09-22
Last modified:	2011-06-04
Identifier:	(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid

PL6

PL6
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid
Formula:	C13 H17 N2 O9 P
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
InChi:	InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/b15-5+/t10-/m0/s1
Definition date:	2008-09-22
Last modified:	2011-06-04
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid

PLC

PLC
Name:	DIUNDECYL PHOSPHATIDYL CHOLINE
Formula:	C32 H65 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCC
InChi:	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(4R,7R)-7-(dodecanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahenicosan-1-aminium 4-oxide

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