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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

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

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

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}

QQ1

QQ1
Name:	2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
Formula:	C21 H22 N6 S
SMILES:	n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N
InChi:	InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)
Definition date:	2009-08-18
Last modified:	2011-06-04
Identifier:	2-[1-(cyclohexylmethyl)-4-phenyl-1H-imidazol-5-yl][1,3]thiazolo[5,4-d]pyrimidin-7-amine

DAK

DAK
Name:	4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
Formula:	C32 H47 N8 O17 P3 S
SMILES:	O=C(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)C=Cc4ccc(N(C)C)cc4
InChi:	InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1
Definition date:	2000-01-14
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} (2E)-3-[4-(dimethylamino)phenyl]prop-2-enethioate (non-preferred name)

DDF

DDF
Name:	5,10-DIDEAZATETRAHYDROFOLIC ACID
Formula:	C21 H25 N5 O6
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)CCC3CNC=2NC(=NC(=O)C=2C3)N)CCC(=O)O
InChi:	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-[(4-{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid

DES

DES
Name:	DIETHYLSTILBESTROL
Formula:	C18 H20 O2
SMILES:	Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
InChi:	InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4,4'-(3E)-hex-3-ene-3,4-diyldiphenol

DF1

DF1
Name:	(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
Formula:	C21 H20 N4 O
SMILES:	n1c3c(c(nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4
InChi:	InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
Definition date:	2005-05-09
Last modified:	2011-06-04
Identifier:	(2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

DF2

DF2
Name:	(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
Formula:	C21 H20 N4 O2
SMILES:	n1c3c(c(nc1)NCC(O)CO)c(c(c2ccccc2)n3)c4ccccc4
InChi:	InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1
Definition date:	2005-05-09
Last modified:	2011-06-04
Identifier:	(2R)-3-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,2-diol

DF9

DF9
Name:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
Formula:	C19 H23 N5 O S
SMILES:	S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O
InChi:	InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
Definition date:	2008-06-12
Last modified:	2011-06-04
Identifier:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

DFW

DFW
Name:	N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
Formula:	C20 H15 N3 O3
SMILES:	O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4ccccc4
InChi:	InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
Definition date:	2005-05-05
Last modified:	2011-06-04
Identifier:	N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine

DFY

DFY
Name:	(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
Formula:	C21 H19 N3 O2
SMILES:	n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)N(CCO)C
InChi:	InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
Definition date:	2005-05-05
Last modified:	2011-06-04
Identifier:	2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol

DFZ

DFZ
Name:	3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
Formula:	C20 H18 N4 O
SMILES:	n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccccc4
InChi:	InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
Definition date:	2005-05-09
Last modified:	2011-06-04
Identifier:	2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol

DJT

DJT
Name:	(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl F N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(F)cc3)CC4)C5
InChi:	InChI=1S/C25H25ClFN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2010-10-15
Last modified:	2011-06-04
Identifier:	(4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

DLN

DLN
Name:	3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
Formula:	C16 H15 N5 O
SMILES:	n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N
InChi:	InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
Definition date:	2009-11-09
Last modified:	2011-06-04
Identifier:	3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol

DMB

DMB
Name:	2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
Formula:	C15 H14 N2 O3
SMILES:	O=C(O)c2ccccc2/N=N/c1cc(c(O)c(c1)C)C
InChi:	InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]benzoic acid

R04

R04
Name:	(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
Formula:	C22 H23 Br F N3 O
SMILES:	Brc3ccc(c2nn(c1cc(OC/C=C/CN(CC=C)C)c(F)cc12)C)cc3
InChi:	InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
Definition date:	2002-08-24
Last modified:	2011-06-04
Identifier:	(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine

R17

R17
Name:	ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE
Formula:	C22 H22 Br N O2
SMILES:	Brc3ccc(c1c2ccc(OC/C=C/CN(CC=C)C)cc2oc1)cc3
InChi:	InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
Definition date:	2002-10-13
Last modified:	2011-06-04
Identifier:	(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine

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

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