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ABT

ABT
Name:	3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE
Formula:	C10 H17 B N5 O12 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2N=[N+]=[N-]
InChi:	InChI=1S/C10H17BN5O12P3/c1-5-3-16(10(18)13-9(5)17)8-2-6(14-15-12)7(26-8)4-25-29(11,19)27-31(23,24)28-30(20,21)22/h3,6-8,11,19H,2,4H2,1H3,(H,23,24)(H,13,17,18)(H2,20,21,22)/t6-,7+,8+,29+/m0/s1
Definition date:	2002-09-10
Last modified:	2012-01-05
Identifier:	3'-azido-5'-O-[(1E,3S)-1-boranylidene-1,3,5,5-tetrahydroxy-3,5-dioxido-1lambda~5~-triphosphoxanyl]-3'-deoxythymidine

AC7

AC7
Name:	dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
Formula:	C27 H26 N2 O8
SMILES:	COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
InChi:	InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3
Definition date:	2009-08-27
Last modified:	2012-01-05

AFG

AFG
Name:	N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE
Formula:	C23 H23 N6 O7 P
SMILES:	NC1=Nc2n(C3CC(O)C(CO[P](O)(O)=O)O3)c(Nc4ccc5c(Cc6ccccc56)c4)nc2C(=O)N1
InChi:	InChI=1S/C23H23N6O7P/c24-22-27-20-19(21(31)28-22)26-23(29(20)18-9-16(30)17(36-18)10-35-37(32,33)34)25-13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8,16-18,30H,7,9-10H2,(H,25,26)(H2,32,33,34)(H3,24,27,28,31)
Definition date:	2004-09-16
Last modified:	2012-01-05
Identifier:	[(2S,3R,5S)-5-[2-amino-8-(9H-fluoren-2-ylamino)-6-oxo-1H-purin-9-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

AHZ

AHZ
Name:	ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID
Formula:	C17 H19 N6 O12 P2 S
SMILES:	O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
InChi:	InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
Definition date:	2003-12-09
Last modified:	2012-01-05
Identifier:	5'-O-[({[2-(2-carboxylato-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato}oxy)phosphinato]adenosine

TDT

TDT
Name:	1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT
Formula:	C40 H44 N12 O15 P2 S
SMILES:	NC(=O)C1=CN(C=C[CH]1n2cc3C(=S)N(C=Nc3n2)[CH](C(=O)N4CCCCCC4)c5ccccc5)[CH]6O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]7O[CH]([CH]([O-])[CH]7[O-])n8cnc9c(N)ncnc89)[CH](O)[CH]6O
InChi:	InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1
Definition date:	2004-08-09
Last modified:	2012-01-05
Identifier:	[[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-[5-[(1S)-2-(azepan-1-yl)-2-oxidanylidene-1-phenyl-ethyl]-4-sulfanylidene-pyrazolo[3,4-d]pyrimidin-2-yl]-4H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanidyl)oxolan-2-yl]methyl phosphate

TEO

TEO
Name:	MALATE LIKE INTERMEDIATE
Formula:	C4 H4 O5
SMILES:	[O-]/C(O)=C/C(O)C([O-])=O
InChi:	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/t2-/m1/s1
Definition date:	1999-07-08
Last modified:	2012-01-05
Identifier:	(2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate

ENA

ENA
Name:	ETHENO-NAD
Formula:	C23 H27 N7 O14 P2
SMILES:	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c6[nH]cc[n+]6cnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
Definition date:	2001-12-06
Last modified:	2012-01-05
Identifier:	[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methyl phosphate

ENQ

ENQ
Name:	[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate
Formula:	C17 H22 N5 O14 P2
SMILES:	O[CH]1O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c5[nH]cc[n+]5cnc34)[CH](O)[CH]1O
InChi:	InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H2,28,29,30,31)/p-1/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
Definition date:	2009-12-17
Last modified:	2012-01-05
Identifier:	[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

038

038
Name:	3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
Formula:	C34 H46 N10 O8
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O
InChi:	InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34+/m0/s1
Definition date:	2010-05-14
Last modified:	2012-01-05
Identifier:	3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid

AV2

AV2
Name:	ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
Formula:	C10 H14 N5 O12 P2 V
SMILES:	O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O
InChi:	InChI=1S/C10H13N5O10P2.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20
Definition date:	2002-08-05
Last modified:	2012-01-05
Identifier:	[adenosinato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium

DOT

DOT
Name:	3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
Formula:	C17 H21 N6 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N
InChi:	InChI=1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1
Definition date:	2002-06-07
Last modified:	2012-01-05
Identifier:	3'-O-[(2-aminophenyl)carbonyl]-2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)

EPD

EPD
Name:	EPOTHILONE D
Formula:	C27 H41 N O5 S
SMILES:	O=C1C(C)C(O)C(C)CCCC(=CCC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
InChi:	InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
Definition date:	2003-07-03
Last modified:	2012-01-05
Identifier:	(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione

G13

G13
Name:	N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
Formula:	C28 H38 N4 O3
SMILES:	CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)c3cccc4ccccc34)[CH]12)C(C)(C)C
InChi:	InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
Definition date:	2008-11-12
Last modified:	2012-01-05

2MC

2MC
Name:	METHACRYLYL-COENZYME A
Formula:	C25 H40 N7 O17 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(=C)C
InChi:	InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
Definition date:	2004-01-19
Last modified:	2012-01-05
Identifier:	S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-methylprop-2-enethioate (non-preferred name)

GMP

GMP
Name:	GUANOSINE
Formula:	C10 H13 N5 O5
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO
InChi:	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2012-01-05
Identifier:	guanosine

GMS

GMS
Name:	2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE
Formula:	C10 H14 N5 O6 P Se
SMILES:	O=P(O)([SeH])OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C10H14N5O6PSe/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Definition date:	2002-11-18
Last modified:	2012-01-05
Identifier:	2'-deoxy-5'-O-selenophosphonoguanosine

HPX

HPX
Name:	(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
Formula:	C12 H10 O4
SMILES:	O=C(C=CC=C(/O)C(=O)O)c1ccccc1
InChi:	InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-
Definition date:	2006-06-29
Last modified:	2012-01-05
Identifier:	(2Z,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

HSP

HSP
Name:	4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
Formula:	C10 H15 O5 P S
SMILES:	O=S(c1ccccc1O)CCCCP(=O)(O)O
InChi:	InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1
Definition date:	1999-08-30
Last modified:	2012-01-05
Identifier:	{4-[(R)-(2-hydroxyphenyl)sulfinyl]butyl}phosphonic acid

24U

24U
Name:	1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C17 H24 N4 O2
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2
InChi:	InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
Definition date:	2008-02-13
Last modified:	2012-01-05
Identifier:	1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

26U

26U
Name:	N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
Formula:	C19 H28 N4 O2
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2
InChi:	InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
Definition date:	2008-02-20
Last modified:	2012-01-05
Identifier:	N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide

29U

29U
Name:	1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C17 H25 N5 O2
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC)CCC2
InChi:	InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
Definition date:	2008-01-29
Last modified:	2012-01-05
Identifier:	1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide

IMP

IMP
Name:	INOSINIC ACID
Formula:	C10 H13 N4 O8 P
SMILES:	O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
InChi:	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2012-01-05
Identifier:	5'-inosinic acid

12T

12T
Name:	2-aminobenzene-1,4-dicarboxylic acid
Formula:	C8 H7 N O4
SMILES:	O=C(O)c1cc(N)c(C(=O)O)cc1
InChi:	InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
Definition date:	2010-12-14
Last modified:	2011-12-30
Identifier:	2-aminobenzene-1,4-dicarboxylic acid

RZD

RZD
Name:	(2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate
Formula:	C20 H29 N4 O6 P
SMILES:	O=P(O)(O)OCC(NC(=O)C)CN3C(C(=O)NCCc2c1ccccc1nc2)CCC3
InChi:	InChI=1S/C20H29N4O6P/c1-14(25)23-16(13-30-31(27,28)29)12-24-10-4-7-19(24)20(26)21-9-8-15-11-22-18-6-3-2-5-17(15)18/h2-3,5-6,11,16,19,22H,4,7-10,12-13H2,1H3,(H,21,26)(H,23,25)(H2,27,28,29)/t16-,19+/m1/s1
Definition date:	2010-07-19
Last modified:	2011-12-30
Identifier:	(2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate

S47

S47
Name:	(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)
Formula:	C28 H25 N O4
SMILES:	O=C(OC3C(OC(=O)Cc2c1ccccc1ccc2)CNC3)Cc5c4ccccc4ccc5
InChi:	InChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1
Definition date:	2011-01-13
Last modified:	2011-12-30
Identifier:	(3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate)

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