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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

IB8

IB8
Name:	(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
Formula:	C29 H37 N3 O3
SMILES:	[O-]C(=O)c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN(C)C)C)C3)c5
InChi:	InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
Definition date:	2010-11-06
Last modified:	2011-06-04
Identifier:	(7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid

IMJ

IMJ
Name:	(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
Formula:	C23 H24 N4 O2
SMILES:	O=C2Nc1ncc(cc1CC2)C=CC(=O)N(C)Cc4c3ccccc3n(c4C)C
InChi:	InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
Definition date:	2010-08-30
Last modified:	2011-06-04
Identifier:	(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide

INU

INU
Name:	N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
Formula:	C27 H29 N O5 S
SMILES:	O=S(=O)(c1ccccc1)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
InChi:	InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-{3-[(S)-cyclopropyl(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)methyl]phenyl}benzenesulfonamide

ISH

ISH
Name:	(7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine
Formula:	C17 H27 N5 O
SMILES:	CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)Cc3c12
InChi:	InChI=1S/C17H27N5O/c1-20(2)8-5-9-22-16-13-10-12(11-21(3)4)23-15(13)7-6-14(16)19-17(22)18/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19)/t12-/m1/s1
Definition date:	2010-02-25
Last modified:	2011-06-04
Identifier:	(7R)-7-(dimethylaminomethyl)-1-[3-(dimethylamino)propyl]-7,8-dihydrofuro[3,2-e]benzimidazol-2-amine

ISI

ISI
Name:	(7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine
Formula:	C17 H27 N5 O
SMILES:	CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)Cc3c12
InChi:	InChI=1S/C17H27N5O/c1-20(2)8-5-9-22-16-13-10-12(11-21(3)4)23-15(13)7-6-14(16)19-17(22)18/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19)/t12-/m0/s1
Definition date:	2010-02-17
Last modified:	2011-06-04
Identifier:	(7S)-7-(dimethylaminomethyl)-1-[3-(dimethylamino)propyl]-7,8-dihydrofuro[3,2-e]benzimidazol-2-amine

ISS

ISS
Name:	(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
Formula:	C7 H11 N O3
SMILES:	O=C(CN/C=C/C=O)CCO
InChi:	InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+
Definition date:	2007-10-24
Last modified:	2011-06-04
Identifier:	(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal

IW1

IW1
Name:	2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol
Formula:	C14 H8 Br2 Cl2 O
SMILES:	Brc1cc(cc(Br)c1O)C=Cc2c(Cl)cccc2Cl
InChi:	InChI=1S/C14H8Br2Cl2O/c15-10-6-8(7-11(16)14(10)19)4-5-9-12(17)2-1-3-13(9)18/h1-7,19H/b5-4+
Definition date:	2009-08-12
Last modified:	2011-06-04
Identifier:	2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol

IW3

IW3
Name:	4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
Formula:	C14 H11 Br2 N O
SMILES:	Brc1cc(cc(Br)c1O)C=Cc2ccc(N)cc2
InChi:	InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+
Definition date:	2009-08-12
Last modified:	2011-06-04
Identifier:	4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol

IW4

IW4
Name:	4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
Formula:	C14 H12 Br2 N2
SMILES:	Brc1cc(cc(Br)c1N)C=Cc2cccc(N)c2
InChi:	InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-8H,17-18H2/b5-4+
Definition date:	2009-08-12
Last modified:	2011-06-04
Identifier:	4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline

IW5

IW5
Name:	4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline
Formula:	C14 H12 Br2 N2
SMILES:	Brc1cc(cc(Br)c1N)C=Cc2ccc(N)cc2
InChi:	InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8H,17-18H2/b2-1+
Definition date:	2009-08-12
Last modified:	2011-06-04
Identifier:	4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline

IW6

IW6
Name:	2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline
Formula:	C16 H15 Br2 N O2
SMILES:	Brc1cc(cc(Br)c1N)C=Cc2c(OC)cccc2OC
InChi:	InChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+
Definition date:	2009-08-12
Last modified:	2011-06-04
Identifier:	2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline

IX1

IX1
Name:	5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
Formula:	C22 H19 N O8
SMILES:	O=C(O)c1noc(c1CO)c3cccc(/C=C/COc2cccc(O)c2C(=O)OC)c3
InChi:	InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+
Definition date:	2004-09-20
Last modified:	2011-06-04
Identifier:	5-(3-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid

J28

J28
Name:	5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
Formula:	C15 H17 N3 O4 S
SMILES:	O=S(=O)(O)c2cc(/N=N/c1cc(c(O)cc1N)C)c(cc2C)C
InChi:	InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+
Definition date:	2011-01-05
Last modified:	2011-06-04
Identifier:	5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid

TMB

TMB
Name:	N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C11 H21 N O3
SMILES:	O=C(O)C(N(C)C)C(O)C(C/C=C/C)C
InChi:	InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1/f/h14H
Definition date:	1999-07-08
Last modified:	2009-01-07
Identifier:	4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid

NC2

NC2
Name:	NITROCEFIN ACYL-SERINE
Formula:	C24 H23 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=1/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)/b4-3+/t16-,20-,21+/m0/s1/f/h26,31,33H
Definition date:	2004-12-16
Last modified:	2008-10-14
Identifier:	(2R)-2-{(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

NEV

NEV
Name:	NEVIRAPINE
Formula:	C15 H14 N4 O
SMILES:	O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C
InChi:	InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

NIV

NIV
Name:	NEVIRAPINE
Formula:	C15 H14 N4 O
SMILES:	O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C
InChi:	InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

COE

COE
Name:	FURO[2,3D]PYRIMIDINE ANTIFOLATE
Formula:	C20 H22 N6 O6
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc3oc2)N)N)CCC(=O)O
InChi:	InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1/f/h23,27,30H,21-22H2
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	N-[(4-{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid

STO

STO
Name:	STAUROSPORINE
Formula:	C28 H26 N4 O3
SMILES:	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
InChi:	InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

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