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P10

P10
Name:	[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
Formula:	C27 H29 N3 O5
SMILES:	O=C(CO)C(NC(=O)C(NC(=O)OCc1cccnc1)Cc2ccccc2)CCc3ccccc3
InChi:	InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1
Definition date:	2002-08-19
Last modified:	2011-06-04
Identifier:	N-[(1S)-3-hydroxy-2-oxo-1-(2-phenylethyl)propyl]-Nalpha-[(pyridin-3-ylmethoxy)carbonyl]-L-phenylalaninamide

ZH1

ZH1
Name:	methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxylate
Formula:	C20 H22 O8
SMILES:	O=C(OC)c1cccc(c1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3
InChi:	InChI=1S/C20H22O8/c1-26-19(25)13-4-2-3-12(9-13)11-5-7-14(8-6-11)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3/t15-,16-,17+,18+,20+/m1/s1
Definition date:	2010-04-12
Last modified:	2011-06-04
Identifier:	methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxylate

UP1

UP1
Name:	URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
Formula:	C15 H23 F N2 O16 P2
SMILES:	O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:	InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9+,10+,11+,12-,13-,14-/m1/s1
Definition date:	2006-12-22
Last modified:	2011-06-04
Identifier:	[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

T3S

T3S
Name:	5'-deoxy-5'-piperidin-1-ylthymidine
Formula:	C15 H23 N3 O4
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCCC3
InChi:	InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
Definition date:	2008-05-28
Last modified:	2011-06-04
Identifier:	5'-deoxy-5'-piperidin-1-ylthymidine

SON

SON
Name:	ADENOSINE PHOSPHONOACETIC ACID
Formula:	C12 H16 N5 O8 P
SMILES:	O=P(O)(O)CC(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1
Definition date:	2004-01-26
Last modified:	2011-06-04
Identifier:	5'-O-(phosphonoacetyl)adenosine

ZY3

ZY3
Name:	N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE
Formula:	C31 H40 N4 O5 S
SMILES:	O=C(c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4
InChi:	InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1
Definition date:	2009-04-02
Last modified:	2011-06-04
Identifier:	N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide

NRO

NRO
Name:	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Formula:	C16 H15 N O5
SMILES:	[O-][N+](=O)/C(=Cc1oc(cc1)c2cccc(C(=O)O)c2)CCC
InChi:	InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
Definition date:	2008-03-17
Last modified:	2011-06-04
Identifier:	3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

WHJ

WHJ
Name:	CARMOTEROL
Formula:	C21 H24 N2 O4
SMILES:	COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
InChi:	InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
Definition date:	2010-11-30
Last modified:	2011-06-04
Identifier:	8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one

RUM

RUM
Name:	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
Formula:	C17 H18 Br N5 O
SMILES:	N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2
InChi:	InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1
Definition date:	2009-02-03
Last modified:	2011-06-04
Identifier:	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile

NDA

NDA
Name:	3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE
Formula:	C21 H29 N7 O13 P2
SMILES:	NCc1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1
Definition date:	2000-02-03
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-[3-(aminomethyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

ZY6

ZY6
Name:	1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
Formula:	C17 H19 N5 O
SMILES:	n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
InChi:	InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1
Definition date:	2009-07-03
Last modified:	2011-06-04
Identifier:	1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

UP5

UP5
Name:	P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE
Formula:	C19 H28 N7 O24 P5
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=O)NC5=O)[CH](O)[CH]3O
InChi:	InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate

O73

O73
Name:	5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
Formula:	C21 H24 N4 O5
SMILES:	[O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=CC2=O)NCCCCN)C)C)cc3
InChi:	InChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,11,23H,3-4,9-10,12,22H2,1-2H3
Definition date:	2010-08-06
Last modified:	2011-06-04
Identifier:	5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione

SOS

SOS
Name:	[(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE
Formula:	C18 H24 N5 O7 P
SMILES:	O=C2C(N(C=O)Cc1ccccc1)=C(N=C(N)N2)NC3CC(COP(=O)(O)O)C(O)C3
InChi:	InChI=1S/C18H24N5O7P/c19-18-21-16(20-13-6-12(14(25)7-13)9-30-31(27,28)29)15(17(26)22-18)23(10-24)8-11-4-2-1-3-5-11/h1-5,10,12-14,25H,6-9H2,(H2,27,28,29)(H4,19,20,21,22,26)/t12-,13-,14+/m1/s1
Definition date:	2007-01-23
Last modified:	2011-06-04
Identifier:	[(1R,2S,4R)-4-({2-amino-5-[benzyl(formyl)amino]-6-oxo-1,6-dihydropyrimidin-4-yl}amino)-2-hydroxycyclopentyl]methyl dihydrogen phosphate

SOT

SOT
Name:	morpholine-4-sulfonic acid
Formula:	C4 H9 N O4 S
SMILES:	O=S(=O)(O)N1CCOCC1
InChi:	InChI=1S/C4H9NO4S/c6-10(7,8)5-1-3-9-4-2-5/h1-4H2,(H,6,7,8)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	morpholine-4-sulfonic acid

RUP

RUP
Name:	(R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHENETHYL-PROPIONAMIDE
Formula:	C29 H37 N5 O2
SMILES:	O=C(NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)C4)Cc5cc(C(=[N@H])N)ccc5
InChi:	InChI=1S/C29H37N5O2/c30-26(31)24-8-4-7-20(14-24)15-25(27(35)32-10-9-19-5-2-1-3-6-19)33-28(36)34-29-16-21-11-22(17-29)13-23(12-21)18-29/h1-8,14,21-23,25H,9-13,15-18H2,(H3,30,31)(H,32,35)(H2,33,34,36)/t21-,22+,23-,25-,29-/m1/s1
Definition date:	2002-02-07
Last modified:	2011-06-04
Identifier:	3-carbamimidoyl-N-(2-phenylethyl)-Nalpha-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]-D-phenylalaninamide

NDD

NDD
Name:	2,6-DICARBOXYNAPHTHALENE
Formula:	C12 H8 O4
SMILES:	O=C(O)c1ccc2c(c1)ccc(C(=O)O)c2
InChi:	InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	naphthalene-2,6-dicarboxylic acid

PUR

PUR
Name:	PURINE RIBOSIDE
Formula:	C10 H13 N4 O4
SMILES:	OCC3OC(n2c[nH+]c1cncnc12)C(O)C3O
InChi:	InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	9-beta-D-ribofuranosyl-9H-purin-7-ium

P19

P19
Name:	N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
Formula:	C17 H14 N6
SMILES:	n2c1ccnn1c(nc2Nc3ccccc3)Nc4ccccc4
InChi:	InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	N,N'-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

UPA

UPA
Name:	URIDYLYL-2'-5'-PHOSPHO-ADENOSINE
Formula:	C19 H24 N7 O12 P
SMILES:	O=C1C=CN(C(=O)N1)C5OC(CO)C(O)C5OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (S)-phosphate (non-preferred name)

TX1

TX1
Name:	2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
Formula:	C21 H13 Br2 Cl N2 O5
SMILES:	Brc2cc(Br)cc(c2OC(=O)c1ccccc1Cl)CNC(=O)c3ccccc3[N+]([O-])=O
InChi:	InChI=1S/C21H13Br2ClN2O5/c22-13-9-12(11-25-20(27)15-6-2-4-8-18(15)26(29)30)19(16(23)10-13)31-21(28)14-5-1-3-7-17(14)24/h1-10H,11H2,(H,25,27)
Definition date:	2009-09-04
Last modified:	2011-06-04
Identifier:	2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate

TIL

TIL
Name:	[2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)
Formula:	C16 H13 Cr N O4
SMILES:	OC(=O)CCc1ccc2N\|3=Cc4ccccc4O[Cr+]\|3Oc2c1
InChi:	InChI=1S/C16H15NO4.Cr/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21
Definition date:	2007-08-10
Last modified:	2011-06-04

NDF

NDF
Name:	N-(CARBOXYCARBONYL)-D-PHENYLALANINE
Formula:	C11 H11 N O5
SMILES:	O=C(O)C(=O)NC(C(=O)O)Cc1ccccc1
InChi:	InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1
Definition date:	2004-12-26
Last modified:	2011-06-04
Identifier:	N-(carboxycarbonyl)-D-phenylalanine

TX4

TX4
Name:	L-THREONOHYDROXAMATE 4-PHOSPHATE
Formula:	C4 H12 N O8 P
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)NO
InChi:	InChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1
Definition date:	2003-08-19
Last modified:	2011-06-04
Identifier:	(2S,3R,4S)-2,3,4-trihydroxy-4-(hydroxyamino)butyl dihydrogen phosphate

PG8

PG8
Name:	1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)
Formula:	C22 H42 O10 P
SMILES:	O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCC)CCCCCCC
InChi:	InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/p-1/t19-,20-/m1/s1
Definition date:	2004-08-02
Last modified:	2011-06-04
Identifier:	(2R)-2,3-bis(octanoyloxy)propyl (2R)-2,3-dihydroxypropyl phosphate

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