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3RZ

3RZ
Name:	4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide
Formula:	C13 H12 N6 O
SMILES:	O=C(c2c1nc(nc(N)c1ccc2)C)Nc3nncc3
InChi:	InChI=1S/C13H12N6O/c1-7-16-11-8(12(14)17-7)3-2-4-9(11)13(20)18-10-5-6-15-19-10/h2-6H,1H3,(H2,14,16,17)(H2,15,18,19,20)
Definition date:	2010-12-07
Last modified:	2011-06-04
Identifier:	4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide

IQA

IQA
Name:	(5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC ACID
Formula:	C17 H12 N2 O3
SMILES:	O=C(O)Cc3c2NC(=O)c1c(cccc1)n2c4ccccc34
InChi:	InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
Definition date:	2003-03-14
Last modified:	2011-06-04
Identifier:	(5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid

3SC

3SC
Name:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H12 Cl2 N6 S
SMILES:	Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl
InChi:	InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl thiocyanate

IQU

IQU
Name:	N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE
Formula:	C11 H13 N3 O2 S
SMILES:	O=S(=O)(c1cccc2c1ccnc2)NCCN
InChi:	InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
Definition date:	2006-04-18
Last modified:	2011-06-04
Identifier:	N-(2-aminoethyl)isoquinoline-5-sulfonamide

IQZ

IQZ
Name:	(12bS)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7(6H)-one
Formula:	C15 H16 N2 O
SMILES:	O=C1CN2CCCC[CH]2c3[nH]c4ccccc4c13
InChi:	InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1
Definition date:	2004-01-08
Last modified:	2011-06-04
Identifier:	(5S,12bS)-2,3,4,6,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7-one

3SZ

3SZ
Name:	3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
Formula:	C19 H23 N3 O6 S2
SMILES:	O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
InChi:	InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2
Definition date:	2010-04-19
Last modified:	2011-06-04
Identifier:	3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline

3TH

3TH
Name:	2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
Formula:	C16 H12 Cl N3 O2 S
SMILES:	Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4
InChi:	InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
Definition date:	2006-04-13
Last modified:	2011-06-04
Identifier:	2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

IRN

IRN
Name:	1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole
Formula:	C8 H13 N2 O7 P
SMILES:	O=P(O)(O)OCC2OC(n1cncc1)C(O)C2O
InChi:	InChI=1S/C8H13N2O7P/c11-6-5(3-16-18(13,14)15)17-8(7(6)12)10-2-1-9-4-10/h1-2,4-8,11-12H,3H2,(H2,13,14,15)/t5-,6-,7-,8-/m1/s1
Definition date:	2008-10-03
Last modified:	2011-06-04
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole

IRP

IRP
Name:	(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE
Formula:	C11 H15 N4 O7 P
SMILES:	O=P(OCC3NC(c2c1N=CNC(=O)c1nc2)C(O)C3O)(O)O
InChi:	InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate

3TO

3TO
Name:	3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine
Formula:	C20 H23 N3 O
SMILES:	CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2
InChi:	InChI=1S/C20H23N3O/c1-23(15-19-8-4-12-24-19)14-17-6-2-5-16(13-17)9-10-18-7-3-11-22-20(18)21/h2-8,11-13H,9-10,14-15H2,1H3,(H2,21,22)
Definition date:	2009-11-20
Last modified:	2011-06-04
Identifier:	3-[2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]ethyl]pyridin-2-amine

3TP

3TP
Name:	(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
Formula:	C17 H22 N4 O4 S
SMILES:	O=C(N1CCCC1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C
InChi:	InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
Definition date:	2006-06-29
Last modified:	2011-06-04
Identifier:	(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine

3TU

3TU
Name:	(2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
Formula:	C24 H21 N5 O6 S
SMILES:	O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)C5)CCC(=O)O
InChi:	InChI=1S/C24H21N5O6S/c25-24-27-20(32)19-18-11(2-1-3-16(18)36-21(19)28-24)9-26-13-4-5-14-12(8-13)10-29(22(14)33)15(23(34)35)6-7-17(30)31/h1-5,8,15,26H,6-7,9-10H2,(H,30,31)(H,34,35)(H3,25,27,28,32)/t15-/m0/s1
Definition date:	2010-07-08
Last modified:	2011-06-04
Identifier:	(2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid

3TZ

3TZ
Name:	N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid
Formula:	C23 H21 N5 O6 S
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)CCC(=O)O
InChi:	InChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1
Definition date:	2010-07-08
Last modified:	2011-06-04
Identifier:	N-(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}benzoyl)-L-glutamic acid

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

ISO

ISO
Name:	PARA-ISOPROPYLANILINE
Formula:	C9 H13 N
SMILES:	Nc1ccc(cc1)C(C)C
InChi:	InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-(propan-2-yl)aniline

ISQ

ISQ
Name:	ISOQUINOLINE
Formula:	C9 H7 N
SMILES:	n2ccc1c(cccc1)c2
InChi:	InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	isoquinoline

ITD

ITD
Name:	(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
Formula:	C21 H34 N4 S2
SMILES:	N2=C1SC=C(N1CC2(C)C)CSC(=N/C3CCCCC3)NC4CCCCC4
InChi:	InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
Definition date:	2010-10-08
Last modified:	2011-06-04
Identifier:	(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate

ITI

ITI
Name:	N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
Formula:	C33 H29 N7 O2 S
SMILES:	O=C(Nc6cccc(c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)c6)Cc7ccccc7
InChi:	InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)
Definition date:	2010-03-08
Last modified:	2011-06-04
Identifier:	N-{3-[5-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}-2-phenylacetamide

ITL

ITL
Name:	(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid
Formula:	C41 H66 N4 O13
SMILES:	O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1(C)CCC23)C(C)CCC(=O)O)C4)C
InChi:	InChI=1S/C41H66N4O13/c1-25(4-11-34(47)48)29-7-8-30-28-6-5-26-20-27(12-14-40(26,2)31(28)13-15-41(29,30)3)42-33(46)10-9-32(39(57)58)45(18-16-43(21-35(49)50)22-36(51)52)19-17-44(23-37(53)54)24-38(55)56/h25-32H,4-24H2,1-3H3,(H,42,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t25-,26-,27+,28+,29-,30+,31+,32+,40+,41-/m1/s1
Definition date:	2008-07-09
Last modified:	2011-06-04
Identifier:	(3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid

ITR

ITR
Name:	IMINO-TRYPTOPHAN
Formula:	C11 H10 N2 O2
SMILES:	O=C(O)C(=[N@H])Cc2c1ccccc1nc2
InChi:	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2Z)-2-imino-3-(1H-indol-3-yl)propanoic acid

IUR

IUR
Name:	5-IODOURACIL
Formula:	C4 H3 I N2 O2
SMILES:	IC1=CNC(=O)NC1=O
InChi:	InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Definition date:	2002-01-15
Last modified:	2011-06-04
Identifier:	5-iodopyrimidine-2,4(1H,3H)-dione

3XB

3XB
Name:	6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H27 F3 N4 O
SMILES:	Fc1cccc(c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
Definition date:	2010-06-25
Last modified:	2011-06-04
Identifier:	6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

3XC

3XC
Name:	6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H27 F3 N4 O
SMILES:	Fc1ccc(cc1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H27F3N4O/c1-14-8-18(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)16-2-4-17(22)5-3-16/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
Definition date:	2010-06-30
Last modified:	2011-06-04
Identifier:	6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

3XD

3XD
Name:	6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H28 F2 N4 O
SMILES:	FC(F)(c1ccccc1)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H28F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,9-10,16,19,25-26H,7-8,11-14H2,1H3,(H2,24,27)/t16-,19+/m1/s1
Definition date:	2010-06-30
Last modified:	2011-06-04
Identifier:	6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

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