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NN2

NN2
Name:	1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
Formula:	C21 H18 F N3 O4 S
SMILES:	Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
InChi:	InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
Definition date:	2006-04-10
Last modified:	2011-06-04
Identifier:	1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one

PB6

PB6
Name:	3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
Formula:	C11 H18 N O6 P2
SMILES:	O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1
InChi:	InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+
Definition date:	2009-07-31
Last modified:	2011-06-04
Identifier:	3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium

PPZ

PPZ
Name:	2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
Formula:	C11 H11 N5 O
SMILES:	OCCNc3ncnc2c3nc1ccccn12
InChi:	InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
Definition date:	2001-03-06
Last modified:	2011-06-04
Identifier:	2-(pyrido[1,2-e]purin-4-ylamino)ethanol

KEK

KEK
Name:	(3E,5R)-8-(2-CHLOROPHENYL)-5-METHYL-2,6-DIOXOOCT-3-ENOATE
Formula:	C15 H14 Cl O4
SMILES:	Clc1ccccc1CCC(=O)C(C=CC(=O)C([O-])=O)C
InChi:	InChI=1S/C15H15ClO4/c1-10(6-8-14(18)15(19)20)13(17)9-7-11-4-2-3-5-12(11)16/h2-6,8,10H,7,9H2,1H3,(H,19,20)/p-1/b8-6+/t10-/m1/s1
Definition date:	2009-10-02
Last modified:	2011-06-04
Identifier:	(3E,5R)-8-(2-chlorophenyl)-5-methyl-2,6-dioxooct-3-enoate

KEM

KEM
Name:	(3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE
Formula:	C19 H25 O6
SMILES:	[O-]C(=O)C(=O)C=CC(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C
InChi:	InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b6-3+/t11-,12-,13-,17+,19+/m1/s1
Definition date:	2009-10-02
Last modified:	2011-06-04
Identifier:	(3E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxooctahydro-1H-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate

NNN

NNN
Name:	(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
Formula:	C19 H26 N6 O
SMILES:	n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C
InChi:	InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
Definition date:	2008-07-09
Last modified:	2011-06-04
Identifier:	(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

VG9

VG9
Name:	6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
Formula:	C19 H24 N6 O2
SMILES:	n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
InChi:	InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
Definition date:	2008-11-11
Last modified:	2011-06-04
Identifier:	6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

TED

TED
Name:	5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate)
Formula:	C24 H35 N6 O16 P
SMILES:	O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCCNC(=O)C=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C24H35N6O16P/c31-15-7-19(46-16(15)13-45-47(42,43)44)30-8-14(23(40)27-24(30)41)1-2-17(32)25-3-4-26-18(33)9-28(10-20(34)35)5-6-29(11-21(36)37)12-22(38)39/h1-2,8,15-16,19,31H,3-7,9-13H2,(H,25,32)(H,26,33)(H,34,35)(H,36,37)(H,38,39)(H,27,40,41)(H2,42,43,44)/b2-1+/t15-,16+,19+/m0/s1
Definition date:	2010-07-22
Last modified:	2011-06-04
Identifier:	5-[(13E)-1-carboxy-2,5-bis(carboxymethyl)-7,12-dioxo-2,5,8,11-tetraazatetradec-13-en-14-yl]-2'-deoxyuridine 5'-(dihydrogen phosphate)

SZH

SZH
Name:	(2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate
Formula:	C13 H25 F3 N2 O9 P2
SMILES:	C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)COC(=O)[CH](NN)C(F)(F)F
InChi:	InChI=1S/C13H25F3N2O9P2/c1-9(6-7-26-29(23,24)27-28(20,21)22)4-3-5-10(2)8-25-12(19)11(18-17)13(14,15)16/h6,10-11,18H,3-5,7-8,17H2,1-2H3,(H,23,24)(H2,20,21,22)/b9-6+/t10-,11?/m0/s1
Definition date:	2009-11-30
Last modified:	2011-06-04
Identifier:	[(E,2S)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethyl-oct-6-enyl] 3,3,3-trifluoro-2-hydrazinyl-propanoate

VGG

VGG
Name:	1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H21 N5
SMILES:	n1c(c2c(nc1)n(nc2Cc3cccc(c3)C)C(C)(C)C)N
InChi:	InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
Definition date:	2009-03-31
Last modified:	2011-06-04
Identifier:	1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

TT2

TT2
Name:	(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C35 H52 O3
SMILES:	OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/CC(O)C35CC4CC(CC(C3)C4)C5)C)C6
InChi:	InChI=1S/C35H52O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h4,6,9-10,22,25-27,29-33,36-38H,2,5,7-8,11-21H2,1,3H3/b6-4+,28-10+/t22-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35-/m0/s1
Definition date:	2008-05-13
Last modified:	2011-06-04
Identifier:	(1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

TEM

TEM
Name:	N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
Formula:	C7 H11 N O3
SMILES:	O=CC=CNCC(O)CC=O
InChi:	InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R)-3-hydroxy-4-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanal

UNI

UNI
Name:	4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE
Formula:	C28 H28 N2 O5 S
SMILES:	N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
InChi:	InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-cyano-N-{3-[(S)-cyclopropyl(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)methyl]phenyl}benzenesulfonamide

PRB

PRB
Name:	13-ACETYLPHORBOL
Formula:	C22 H30 O7
SMILES:	O=C1C(=CC2C3(O)C(C)C(O)C4(OC(=O)C)C(C3C=C(CO)CC12O)C4(C)C)C
InChi:	InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate

PRD

PRD
Name:	N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE
Formula:	C17 H20 N6 O2
SMILES:	n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)ccc3OC)C
InChi:	InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N~6~-(2,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

YAK

YAK
Name:	N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Formula:	C23 H23 F N4 O6 S2
SMILES:	Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)C5CCCC45
InChi:	InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,26,29H,2-4,12H2,1H3,(H,25,27)/t16-,18+/m1/s1
Definition date:	2009-04-17
Last modified:	2011-06-04
Identifier:	N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

PRF

PRF
Name:	7-DEAZA-7-AMINOMETHYL-GUANINE
Formula:	C7 H9 N5 O
SMILES:	O=C1c2c(cnc2N=C(N1)N)CN
InChi:	InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
Definition date:	2000-02-14
Last modified:	2011-06-04
Identifier:	2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

PD3

PD3
Name:	1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C25 H24 F3 N7 O
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5
InChi:	InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)
Definition date:	2008-10-06
Last modified:	2011-06-04
Identifier:	1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea

V25

V25
Name:	ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
Formula:	C15 H13 Cl2 N3 O2
SMILES:	N#CC(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=CN
InChi:	InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
Definition date:	2007-08-31
Last modified:	2011-06-04
Identifier:	ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

O47

O47
Name:	3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
Formula:	C18 H19 F3 N4 O
SMILES:	FC(F)(F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[N@H])c2
InChi:	InChI=1S/C18H19F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-10,22H,4-5H2,1-3H3/b22-10+
Definition date:	2010-07-21
Last modified:	2011-06-04
Identifier:	3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide

PSB

PSB
Name:	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE
Formula:	C25 H21 N7 O3 S
SMILES:	O=C(NCc2ccccc2Sc1ccccc1CO)c3cc(ccc3)n4nc5nc(nc(O)c5n4)N
InChi:	InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)
Definition date:	2003-12-22
Last modified:	2011-06-04
Identifier:	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide

RFP

RFP
Name:	RIFAMPICIN
Formula:	C43 H58 N4 O12
SMILES:	O=C4c5c2c(O)c(C=NN1CCN(C)CC1)c3c(O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C
InChi:	InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Definition date:	2001-03-16
Last modified:	2011-06-04
Identifier:	(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

PSP

PSP
Name:	1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME
Formula:	C15 H18 N4 O2
SMILES:	ON=Cc1cc[n+](cc1)CCC[n+]2ccc(C=NO)cc2
InChi:	InChI=1S/C15H16N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-13H,1,6-7H2/p+2
Definition date:	2001-07-02
Last modified:	2011-06-04
Identifier:	1,1'-propane-1,3-diylbis{4-[(E)-(hydroxyimino)methyl]pyridinium}

XU3

XU3
Name:	(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C23 H23 Cl2 N3 O4 S2
SMILES:	Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5
InChi:	InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1
Definition date:	2010-10-15
Last modified:	2011-06-04
Identifier:	(4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

NPZ

NPZ
Name:	1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C16 H13 N5
SMILES:	n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C)N
InChi:	InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
Definition date:	2008-09-30
Last modified:	2011-06-04
Identifier:	1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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