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094

094
Name:	1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
Formula:	C24 H18 Cl2 F2 N4 O S
SMILES:	Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
InChi:	InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
Definition date:	2003-03-27
Last modified:	2011-06-04
Identifier:	1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one

096

096
Name:	(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
Formula:	C23 H30 N4 O3 S
SMILES:	O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
InChi:	InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
Definition date:	2009-08-31
Last modified:	2011-06-04
Identifier:	(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one

098

098
Name:	(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
Formula:	C24 H29 N3 O5
SMILES:	O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
InChi:	InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
Definition date:	2009-06-24
Last modified:	2011-06-04
Identifier:	(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide

099

099
Name:	(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
Formula:	C20 H22 N2 O5
SMILES:	O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
InChi:	InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
Definition date:	2009-06-24
Last modified:	2011-06-04
Identifier:	(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

JEN

JEN
Name:	3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
Formula:	C16 H20 N4 O
SMILES:	n1nc(ccc1OC)N3CCN(c2cc(ccc2)C)CC3
InChi:	InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine

0A2

0A2
Name:	[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)
Formula:	C9 H24 B N2 O3
SMILES:	O[B-](OCC)(OCC)C(N)CCCCN
InChi:	InChI=1S/C9H24BN2O3/c1-3-14-10(13,15-4-2)9(12)7-5-6-8-11/h9,13H,3-8,11-12H2,1-2H3/q-1/t9-/m0/s1
Definition date:	2007-11-09
Last modified:	2011-06-04
Identifier:	[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)

0A4

0A4
Name:	(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H14 N2 O5 S2
SMILES:	O=C(O)C(NC(=O)Cc1sccc1)C2N=C(C(=C)CS2)C(=O)O
InChi:	InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1
Definition date:	2007-11-09
Last modified:	2011-06-04
Identifier:	(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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)

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

JGZ

JGZ
Name:	4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
Formula:	C24 H26 N6 O3 S
SMILES:	N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C
InChi:	InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29)
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide

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

JH0

JH0
Name:	6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER
Formula:	C58 H85 N5 O10 Si
SMILES:	O=C(NC(C(=O)OC(CC(=O)NC3C(=O)N(O[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)CCCC3)C)CCCCN(O)C(=O)CCCCCCCCCCCCCCC)C4N=C(OC4)c5c(O)cccc5
InChi:	InChI=1S/C58H85N5O10Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-39-53(66)62(70)40-29-27-37-49(60-54(67)50-43-71-55(61-50)47-35-25-26-38-51(47)64)57(69)72-44(2)42-52(65)59-48-36-28-30-41-63(56(48)68)73-74(58(3,4)5,45-31-20-18-21-32-45)46-33-22-19-23-34-46/h18-23,25-26,31-35,38,44,48-50,64,70H,6-17,24,27-30,36-37,39-43H2,1-5H3,(H,59,65)(H,60,67)/t44-,48+,49+,50-/m1/s1
Definition date:	2005-01-21
Last modified:	2011-06-04
Identifier:	(1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate

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

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

JI3

JI3
Name:	N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
Formula:	C20 H28 Cl N5
SMILES:	Clc1ccc(cc1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
Definition date:	2006-12-13
Last modified:	2011-06-04
Identifier:	N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(4-chlorobenzyl)ethane-1,2-diamine

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

JJ3

JJ3
Name:	(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
Formula:	C20 H22 O4
SMILES:	Oc1ccc(cc1)C4Oc2c(cc(O)cc2C3CCCC34)COC
InChi:	InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
Definition date:	2007-07-03
Last modified:	2011-06-04
Identifier:	(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

AP5

AP5
Name:	BIS(ADENOSINE)-5'-PENTAPHOSPHATE
Formula:	C20 H29 N10 O22 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)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:	InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/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]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

AP6

AP6
Name:	2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
Formula:	C12 H14 N6
SMILES:	n3c(nc2c(NC(c1ccccc1)CN2)c3N)N
InChi:	InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
Definition date:	1999-12-16
Last modified:	2011-06-04
Identifier:	(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

AP7

AP7
Name:	N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
Formula:	C10 H15 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O
InChi:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	2004-08-10
Last modified:	2011-06-04
Identifier:	5'-adenylic acid

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