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Z5A

Z5A
Name:	P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTAPHOSPHATE
Formula:	C20 H24 N10 O22 P5
SMILES:	CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
InChi:	InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11+,12+,14+,15+,19+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-07
Identifier:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate

SFP

SFP
Name:	5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE
Formula:	C44 H34 N4 O12 S4
SMILES:	[O-]S(O)(O)c1ccc(cc1)c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O)O)C=C7)c8ccc(cc8)S([O-])(O)O)n9
InChi:	InChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
Definition date:	2001-09-19
Last modified:	2011-06-07
Identifier:	{porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide

G0B

G0B
Name:	(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside
Formula:	C29 H64 N18 O13
SMILES:	O(C2C(OC1OC(CNC(=[NH2+])N)C(O)C(O)C1NC(=[NH2+])N)C(NC(=[NH2+])N)CC(NC(=[NH2+])N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])N)C(O)C(O)C3NC(=[NH2+])N)C4O)CO
InChi:	InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1
Definition date:	2007-11-13
Last modified:	2011-06-07
Identifier:	(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside

3HB

3HB
Name:	3-HYDROXYBENZOIC ACID
Formula:	C7 H6 O3
SMILES:	O=C(O)c1cc(O)ccc1
InChi:	InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Definition date:	1999-07-08
Last modified:	2011-06-06
Identifier:	3-hydroxybenzoic acid

PF6

PF6
Name:	2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
Formula:	C25 H20 N4 O
SMILES:	n1c5c(ccc1COc4ccc(c2nncc2Cc3ccncc3)cc4)cccc5
InChi:	InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
Definition date:	2009-06-09
Last modified:	2011-06-04
Identifier:	2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

UB2

UB2
Name:	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine
Formula:	C18 H28 N3 O7 P
SMILES:	O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C)CC(C)C
InChi:	InChI=1S/C18H28N3O7P/c1-12(2)9-15(17(23)24)20-16(22)13(3)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1
Definition date:	2009-02-05
Last modified:	2011-06-04
Identifier:	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine

PF7

PF7
Name:	4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
Formula:	C16 H18 N2 O2
SMILES:	O=C(O)N3CCC(Cc1cc2ccccc2nc1)CC3
InChi:	InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
Definition date:	2008-07-22
Last modified:	2011-06-04
Identifier:	4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

UB3

UB3
Name:	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine
Formula:	C20 H32 N3 O7 P
SMILES:	O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C(C)C)CC(C)C
InChi:	InChI=1S/C20H32N3O7P/c1-13(2)10-16(19(25)26)22-18(24)17(14(3)4)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
Definition date:	2008-12-22
Last modified:	2011-06-04
Identifier:	N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine

T32

T32
Name:	6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
Formula:	C12 H19 N2 O7 P
SMILES:	O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O)C
InChi:	InChI=1S/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1
Definition date:	1996-12-07
Last modified:	2011-06-04
Identifier:	[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate

PF8

PF8
Name:	2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
Formula:	C24 H18 N4 O
SMILES:	n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5
InChi:	InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
Definition date:	2009-06-09
Last modified:	2011-06-04
Identifier:	2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

XCR

XCR
Name:	[(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
Formula:	C11 H16 N3 O6 P
SMILES:	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2
InChi:	InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m1/s1
Definition date:	2009-11-20
Last modified:	2011-06-04
Identifier:	[(1R,4S,6S)-4-(4-azanyl-2-oxo-pyrimidin-1-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate

WYE

WYE
Name:	(2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
Formula:	C22 H22 N4 O4
SMILES:	CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5cc(O)cc(O)c5C4=O)c23
InChi:	InChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-
Definition date:	2010-02-10
Last modified:	2011-06-04
Identifier:	(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

T33

T33
Name:	3,3'-DEIODO-THYROXINE
Formula:	C15 H13 I2 N O4
SMILES:	O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2
InChi:	InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine

XCS

XCS
Name:	(1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
Formula:	C14 H18 N3 O7 P
SMILES:	O=C2N=C(N)c1cc(cc(c1N2)C3OC(COP(=O)(O)O)C(O)C3)C
InChi:	InChI=1S/C14H18N3O7P/c1-6-2-7(12-8(3-6)13(15)17-14(19)16-12)10-4-9(18)11(24-10)5-23-25(20,21)22/h2-3,9-11,18H,4-5H2,1H3,(H2,20,21,22)(H3,15,16,17,19)/t9-,10+,11+/m0/s1
Definition date:	2006-09-26
Last modified:	2011-06-04
Identifier:	(1R)-1-(4-amino-6-methyl-2-oxo-1,2-dihydroquinazolin-8-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol

WYF

WYF
Name:	(2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
Formula:	C21 H18 N2 O5
SMILES:	O=C1c5c(O)cc(O)cc5O/C1=Cc3c2cc(OC)ccc2n4c3CNCC4
InChi:	InChI=1S/C21H18N2O5/c1-27-12-2-3-15-13(8-12)14(16-10-22-4-5-23(15)16)9-19-21(26)20-17(25)6-11(24)7-18(20)28-19/h2-3,6-9,22,24-25H,4-5,10H2,1H3/b19-9-
Definition date:	2010-04-20
Last modified:	2011-06-04
Identifier:	(2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one

THP

THP
Name:	THYMIDINE-3',5'-DIPHOSPHATE
Formula:	C10 H16 N2 O11 P2
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
InChi:	InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	thymidine 3',5'-bis(dihydrogen phosphate)

ZGB

ZGB
Name:	3-(4-methoxy-3-methylphenyl)propanoic acid
Formula:	C11 H14 O3
SMILES:	O=C(O)CCc1ccc(OC)c(c1)C
InChi:	InChI=1S/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
Definition date:	2010-11-15
Last modified:	2011-06-04
Identifier:	3-(4-methoxy-3-methylphenyl)propanoic acid

ZGC

ZGC
Name:	3-(4-methoxyphenyl)propanoic acid
Formula:	C10 H12 O3
SMILES:	O=C(O)CCc1ccc(OC)cc1
InChi:	InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
Definition date:	2010-11-15
Last modified:	2011-06-04
Identifier:	3-(4-methoxyphenyl)propanoic acid

ZXB

ZXB
Name:	(2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol
Formula:	C12 H17 N O3
SMILES:	OC1C(NCC(O)C1O)Cc2ccccc2
InChi:	InChI=1S/C12H17NO3/c14-10-7-13-9(11(15)12(10)16)6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11+,12-/m0/s1
Definition date:	2008-12-24
Last modified:	2011-06-04
Identifier:	(2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol

NCM

NCM
Name:	NORCAMPHOR
Formula:	C7 H10 O
SMILES:	O=C1CC2CC1CC2
InChi:	InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1R,4S)-bicyclo[2.2.1]heptan-2-one

THS

THS
Name:	THYMIDINE-5'-(DITHIO)PHOSPHATE
Formula:	C10 H15 N2 O6 P S2
SMILES:	O=P(S)(S)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:	InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-O-[(dithiophosphono)]thymidine

PU
Name:	PUROMYCIN-N-AMINOPHOSPHONIC ACID
Formula:	C22 H30 N7 O8 P
SMILES:	O=P(O)(O)NC(C(=O)NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)Cc4ccc(OC)cc4
InChi:	InChI=1S/C22H30N7O8P/c1-28(2)19-17-20(24-10-23-19)29(11-25-17)22-18(31)16(15(9-30)37-22)26-21(32)14(27-38(33,34)35)8-12-4-6-13(36-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9H2,1-3H3,(H,26,32)(H3,27,33,34,35)/t14-,15+,16+,18+,22+/m0/s1
Definition date:	2000-08-02
Last modified:	2011-06-04
Identifier:	3'-deoxy-N,N-dimethyl-3'-[(O-methyl-N-phosphono-L-tyrosyl)amino]adenosine

THU

THU
Name:	TETRAHYDRODEOXYURIDINE
Formula:	C9 H14 N2 O5
SMILES:	O=C1N(CCC(=O)N1)C2OC(C(O)C2)CO
InChi:	InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1
Definition date:	2001-08-24
Last modified:	2011-06-04
Identifier:	2'-deoxyuridine

PU1

PU1
Name:	8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
Formula:	C20 H21 Cl F N5 O3
SMILES:	Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N
InChi:	InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
Definition date:	2004-03-02
Last modified:	2011-06-04
Identifier:	8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine

XCY

XCY
Name:	{5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE
Formula:	C17 H23 N4 O7 P
SMILES:	O=C2N=C(NCc1ccc(cc1)CN)C=CN2C3OC(C(O)C3)COP(=O)(O)O
InChi:	InChI=1S/C17H23N4O7P/c18-8-11-1-3-12(4-2-11)9-19-15-5-6-21(17(23)20-15)16-7-13(22)14(28-16)10-27-29(24,25)26/h1-6,13-14,16,22H,7-10,18H2,(H,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1
Definition date:	2005-01-04
Last modified:	2011-06-04
Identifier:	N-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)

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223532

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