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0AG

0AG
Name:	N-(ethoxycarbonyl)-L-leucine
Formula:	C9 H17 N O4
SMILES:	O=C(OCC)NC(C(=O)O)CC(C)C
InChi:	InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
Definition date:	2007-11-11
Last modified:	2011-06-04
Identifier:	N-(ethoxycarbonyl)-L-leucine

0AI

0AI
Name:	methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid
Formula:	C9 H15 N O7
SMILES:	O=C(O)C1OC(OC)C(NC(=O)C)C(O)C1O
InChi:	InChI=1S/C9H15NO7/c1-3(11)10-4-5(12)6(13)7(8(14)15)17-9(4)16-2/h4-7,9,12-13H,1-2H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+,9+/m1/s1
Definition date:	2007-11-11
Last modified:	2011-06-04
Identifier:	methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid

0AP

0AP
Name:	2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
Formula:	C9 H15 N3 O10 P2
SMILES:	O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
InChi:	InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(13)11-7)8-3-5(22-24(17,18)19)6(21-8)4-20-23(14,15)16/h1-2,5-6,8H,3-4H2,(H2,10,11,13)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1
Definition date:	2007-11-11
Last modified:	2011-06-04
Identifier:	2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)

X2K

X2K
Name:	(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
Formula:	C15 H15 N3 O
SMILES:	O=C2C(c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C
InChi:	InChI=1S/C15H15N3O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,16H2,1-2H3,(H,18,19)/b12-7-
Definition date:	2010-01-13
Last modified:	2011-06-04
Identifier:	(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

X2L

X2L
Name:	(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
Formula:	C16 H14 N2 O2
SMILES:	O=C2C(c1cc(ccc1N2)N)=C/c3ccc(OC)cc3
InChi:	InChI=1S/C16H14N2O2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,17H2,1H3,(H,18,19)/b14-8-
Definition date:	2010-01-13
Last modified:	2011-06-04
Identifier:	(3Z)-5-amino-3-[(4-methoxyphenyl)methylidene]-1,3-dihydro-2H-indol-2-one

X2M

X2M
Name:	(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
Formula:	C15 H14 N2 O
SMILES:	O=C2C(c1ccccc1N2)=C/c3c(cc(n3)C)C
InChi:	InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
Definition date:	2010-01-13
Last modified:	2011-06-04
Identifier:	(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

0AY

0AY
Name:	diethyl [(1R)-1,5-diaminopentyl]boronate
Formula:	C9 H23 B N2 O2
SMILES:	O(B(OCC)C(N)CCCCN)CC
InChi:	InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1
Definition date:	2007-11-09
Last modified:	2011-06-04
Identifier:	diethyl [(1R)-1,5-diaminopentyl]boronate

X2N

X2N
Name:	POSACONAZOLE
Formula:	C37 H42 F2 N8 O4
SMILES:	O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C
InChi:	InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
Definition date:	2010-01-14
Last modified:	2011-06-04
Identifier:	2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

X37

X37
Name:	4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Formula:	C22 H30 N5
SMILES:	CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1
InChi:	InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)/p+1
Definition date:	2010-01-22
Last modified:	2011-06-04
Identifier:	[4-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azanium

X39

X39
Name:	4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
Formula:	C19 H21 Cl N6 O
SMILES:	Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4
InChi:	InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
Definition date:	2010-01-22
Last modified:	2011-06-04
Identifier:	4-amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

0C
Name:	L-CYTIDINE-5'-MONOPHOSPHATE
Formula:	C9 H14 N3 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1
Definition date:	2009-07-16
Last modified:	2011-06-04
Identifier:	4-amino-1-(5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one

X41

X41
Name:	1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE
Formula:	C31 H58 O8 P
SMILES:	O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=C/CCCC
InChi:	InChI=1S/C31H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28H2,1-2H3,(H2,34,35,36)/p-1/b11-9-/t29-/m1/s1
Definition date:	2004-08-02
Last modified:	2011-06-04
Identifier:	(2R)-2-(tetradecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl hydrogen phosphate

0CE

0CE
Name:	2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one
Formula:	C28 H28 N4 O2
SMILES:	CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[CH]7CCCCO7
InChi:	InChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1
Definition date:	2010-01-13
Last modified:	2011-06-04

X45

X45
Name:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
Formula:	C23 H22 N4 O2
SMILES:	O=C2N(C(=NC2(c1cc(c(OC)cc1)C)c4cccc(c3cccnc3)c4)N)C
InChi:	InChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)/t23-/m0/s1
Definition date:	2009-08-21
Last modified:	2011-06-04
Identifier:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[3-(pyridin-3-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one

X4A

X4A
Name:	[(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:	C5 H11 O8 P
SMILES:	O=P(OCC1(O)OC(O)CC1O)(O)O
InChi:	InChI=1S/C5H11O8P/c6-3-1-4(7)13-5(3,8)2-12-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/t3-,4-,5+/m0/s1
Definition date:	2006-07-27
Last modified:	2011-06-04
Identifier:	[(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)

0CO

0CO
Name:	(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
Formula:	C28 H44 O4
SMILES:	OC(CC1CC(OC1)(C)C4CCC3C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C
InChi:	InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1
Definition date:	2008-05-13
Last modified:	2011-06-04
Identifier:	(1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol

0CP

0CP
Name:	5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one
Formula:	C18 H24 N2 O3
SMILES:	COc1ccc(cc1O[CH]2C[CH]3CC[CH]2C3)C4CNC(=O)NC4
InChi:	InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)/t11-,13+,16+/m1/s1
Definition date:	2009-11-11
Last modified:	2011-06-04
Identifier:	5-[3-[[(1R,4S,5S)-5-bicyclo[2.2.1]heptanyl]oxy]-4-methoxy-phenyl]-1,3-diazinan-2-one

0DC

0DC
Name:	2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
Formula:	C9 H14 N3 O7 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:	InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
Definition date:	2009-07-16
Last modified:	2011-06-04
Identifier:	4-amino-1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one

0DG

0DG
Name:	2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1
Definition date:	2000-07-16
Last modified:	2011-06-04
Identifier:	2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one

0DT

0DT
Name:	2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE
Formula:	C10 H15 N2 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1
Definition date:	2009-07-27
Last modified:	2011-06-04
Identifier:	1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

X55

X55
Name:	(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
Formula:	C17 H16 Br N O3 S
SMILES:	O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br
InChi:	InChI=1S/C17H16BrNO3S/c1-22-15-7-12(13(18)8-14(15)20)17-19(16(21)10-23-17)9-11-5-3-2-4-6-11/h2-8,17,20H,9-10H2,1H3/t17-/m1/s1
Definition date:	2009-09-14
Last modified:	2011-06-04
Identifier:	(2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one

C9A

C9A
Name:	4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
Formula:	C30 H29 Cl F N3 O5 S
SMILES:	O=S(=O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O)OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C
InChi:	InChI=1S/C30H29ClFN3O5S/c1-33-11-13-34(14-12-33)28-16-27-24(15-26(28)32)29(36)25(30(37)40-19-21-3-7-22(31)8-4-21)18-35(27)17-20-5-9-23(10-6-20)41(2,38)39/h3-10,15-16,18H,11-14,17,19H2,1-2H3
Definition date:	2010-11-04
Last modified:	2011-06-04
Identifier:	4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate

CA4

CA4
Name:	CYPROTERONE ACETATE
Formula:	C24 H29 Cl O4
SMILES:	O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(=O)C)CCC12)C)C3(C)C5CC45
InChi:	InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
Definition date:	2007-03-21
Last modified:	2011-06-04
Identifier:	(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate

CAA

CAA
Name:	ACETOACETYL-COENZYME A
Formula:	C25 H40 N7 O18 P3 S
SMILES:	O=C(C)CC(=O)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
InChi:	InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
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} 3-oxobutanethioate (non-preferred name)

CAG

CAG
Name:	GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]
Formula:	C18 H23 N6 O16 P3
SMILES:	[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O)C
InChi:	InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-O-[(S)-hydroxy{[(S)-hydroxy({(S)-hydroxy[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]guanosine

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