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585

585
Name:	6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C22 H23 F N6 O5
SMILES:	Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4
InChi:	InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
Definition date:	2009-01-09
Last modified:	2011-06-04
Identifier:	6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

GW7

GW7
Name:	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
Formula:	C21 H17 Cl F N3 O S
SMILES:	Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC
InChi:	InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)
Definition date:	2007-10-01
Last modified:	2011-06-04
Identifier:	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine

GZC

GZC
Name:	N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine
Formula:	C18 H22 N8 O2
SMILES:	NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1
InChi:	InChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+
Definition date:	2009-12-03
Last modified:	2011-06-04
Identifier:	1-[3-[(E)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-phenyl]guanidine

H06

H06
Name:	(E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
Formula:	C14 H13 N5 O
SMILES:	O=C(NN=Cc1ccc(C(=[N@H])N)cc1)c2cccnc2
InChi:	InChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+
Definition date:	2009-10-13
Last modified:	2011-06-04
Identifier:	4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}benzenecarboximidamide

5TN

5TN
Name:	(2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
Formula:	C26 H32 O4
SMILES:	O=C(O)C=Cc3cc(c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
InChi:	InChI=1S/C26H32O4/c1-6-13-30-23-16-21-20(25(2,3)11-12-26(21,4)5)15-19(23)18-14-17(7-9-22(18)27)8-10-24(28)29/h7-10,14-16,27H,6,11-13H2,1-5H3,(H,28,29)/b10-8+
Definition date:	2007-03-27
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid

H7J

H7J
Name:	N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Formula:	C21 H28 N4 O2
SMILES:	O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C
InChi:	InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
Definition date:	2006-06-12
Last modified:	2011-06-04
Identifier:	N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide

HOS

HOS
Name:	Phomopsin A
Formula:	C36 H45 Cl N6 O12
SMILES:	O=C(O)C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2cc(OC1(C)CC)c(O)c(Cl)c2)C(=C)C
InChi:	InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
Definition date:	2008-07-22
Last modified:	2011-06-04
Identifier:	(2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methylpent-2-enoyl]amino}but-2-enedioic acid

HPK

HPK
Name:	(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE
Formula:	C12 H9 O4
SMILES:	O=C(c1ccccc1)CC=CC(=O)C([O-])=O
InChi:	InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+
Definition date:	2007-05-14
Last modified:	2011-06-04
Identifier:	(3E)-2,6-dioxo-6-phenylhex-3-enoate

610

610
Name:	N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Formula:	C19 H18 N6 O8
SMILES:	[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2cncnc23)C(O)C4O
InChi:	InChI=1S/C19H18N6O8/c26-12-5-9(25(31)32)4-10(14(12)27)18(30)21-3-1-2-13-15(28)16(29)19(33-13)24-8-23-11-6-20-7-22-17(11)24/h1-2,4-8,13,15-16,19,26-29H,3H2,(H,21,30)/b2-1+/t13-,15-,16-,19-/m1/s1
Definition date:	2010-08-24
Last modified:	2011-06-04
Identifier:	9-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}-9H-purine

611

611
Name:	N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Formula:	C19 H19 N3 O8 S
SMILES:	[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(Sc2ccncc2)C(O)C3O
InChi:	InChI=1S/C19H19N3O8S/c23-13-9-10(22(28)29)8-12(15(13)24)18(27)21-5-1-2-14-16(25)17(26)19(30-14)31-11-3-6-20-7-4-11/h1-4,6-9,14,16-17,19,23-26H,5H2,(H,21,27)/b2-1+/t14-,16-,17-,19+/m1/s1
Definition date:	2010-08-24
Last modified:	2011-06-04
Identifier:	pyridin-4-yl (5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-1-thio-beta-D-ribo-hept-5-enofuranoside

616

616
Name:	N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
Formula:	C19 H33 N3 O4 S
SMILES:	O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
InChi:	InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
Definition date:	2001-01-10
Last modified:	2011-06-04
Identifier:	N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide

619

619
Name:	N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:	C27 H27 F N6 O6
SMILES:	Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCC)C(O)C5O
InChi:	InChI=1S/C27H27FN6O6/c1-2-29-24-20-25(32-12-31-24)34(13-33-20)27-23(38)22(37)19(40-27)4-3-9-30-26(39)17-10-15(11-18(35)21(17)36)14-5-7-16(28)8-6-14/h3-8,10-13,19,22-23,27,35-38H,2,9H2,1H3,(H,30,39)(H,29,31,32)/b4-3+/t19-,22-,23-,27-/m1/s1
Definition date:	2009-06-22
Last modified:	2011-06-04
Identifier:	N-ethyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine

I08

I08
Name:	(3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE
Formula:	C28 H28 F N3 O4
SMILES:	Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C=CC4CCCNCC4NC(=O)c3ccncc3
InChi:	InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1
Definition date:	2004-04-14
Last modified:	2011-06-04
Identifier:	N-{(3S,4S)-4-[(E)-2-{4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]phenyl}ethenyl]azepan-3-yl}pyridine-4-carboxamide

N4D

N4D
Name:	N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:	C20 H18 N6 O
SMILES:	O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4
InChi:	InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
Definition date:	2008-03-16
Last modified:	2011-06-04
Identifier:	N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

N7O

N7O
Name:	(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
Formula:	C19 H15 Cl F2 N O3 P S
SMILES:	Fc1ccc(cc1F)C=CNC(=O)C(c2c3cc(Cl)ccc3sc2)P(=O)(O)C
InChi:	InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)/b7-6+/t18-/m0/s1
Definition date:	2010-06-07
Last modified:	2011-06-04
Identifier:	(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid

NAB

NAB
Name:	2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
Formula:	C17 H12 N2 O3
SMILES:	O=C(O)c3ccccc3/N=N/c2c1ccccc1c(O)cc2
InChi:	InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzoic acid

NC1

NC1
Name:	NITROCEFIN ACYL-SERINE
Formula:	C24 H21 N5 O11 S2
SMILES:	[O-]C(=O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C([O-])=O)C=Cc3ccc([N+]([O-])=O)cc3[N+]([O-])=O
InChi:	InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20-,21+/m0/s1
Definition date:	2002-10-08
Last modified:	2011-06-04
Identifier:	(2R)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate

4LM

4LM
Name:	(2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
Formula:	C12 H15 N2 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C/C)C(=O)O)C
InChi:	InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,15H,6H2,1-2H3,(H,16,17)(H2,18,19,20)/b10-3+,14-5+
Definition date:	2010-03-03
Last modified:	2011-06-04
Identifier:	(2E)-2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid

NFP

NFP
Name:	(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
Formula:	C17 H19 N O2 S
SMILES:	O=S(=O)(/C=C/C(N)CCc1ccccc1)c2ccccc2
InChi:	InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine

4TN

4TN
Name:	(2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
Formula:	C25 H30 O4
SMILES:	O=C(O)C=Cc3cc(c1c(OCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
InChi:	InChI=1S/C25H30O4/c1-6-29-22-15-20-19(24(2,3)11-12-25(20,4)5)14-18(22)17-13-16(7-9-21(17)26)8-10-23(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+
Definition date:	2007-03-27
Last modified:	2011-06-04
Identifier:	(2E)-3-[3-(3-ethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-hydroxyphenyl]prop-2-enoic acid

ELA

ELA
Name:	9-OCTADECENOIC ACID
Formula:	C18 H34 O2
SMILES:	O=C(O)CCCCCCC/C=C/CCCCCCCC
InChi:	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(9E)-octadec-9-enoic acid

637

637
Name:	N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:	C26 H24 F N5 O6
SMILES:	Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5O
InChi:	InChI=1S/C26H24FN5O6/c1-13-20-24(30-11-29-13)32(12-31-20)26-23(36)22(35)19(38-26)3-2-8-28-25(37)17-9-15(10-18(33)21(17)34)14-4-6-16(27)7-5-14/h2-7,9-12,19,22-23,26,33-36H,8H2,1H3,(H,28,37)/b3-2+/t19-,22-,23-,26-/m1/s1
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	6-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purine

EN1

EN1
Name:	(2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H8 O4
SMILES:	O=C(O)C(/O)=Cc1ccc(O)cc1
InChi:	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5+
Definition date:	2009-09-11
Last modified:	2011-06-04
Identifier:	(2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid

EQO

EQO
Name:	4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid
Formula:	C29 H24 O2
SMILES:	CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13
InChi:	InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
Definition date:	2009-11-16
Last modified:	2011-06-04
Identifier:	4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid

ERG

ERG
Name:	ERGOSTEROL
Formula:	C28 H44 O
SMILES:	OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
InChi:	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol

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