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L8I

L8I
Name:	2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
Formula:	C23 H21 F N4 O
SMILES:	Fc1ccccc1c2ncc6c(c2)c5nc3c(C(=O)NCC34CN(C)C4)c5CC6
InChi:	InChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29)
Definition date:	2010-03-10
Last modified:	2011-06-04
Identifier:	2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one

L8V

L8V
Name:	2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
Formula:	C23 H16 F3 N5 O2
SMILES:	Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc4ccc(F)cc4F)cc2F)ccn1
InChi:	InChI=1S/C23H16F3N5O2/c24-13-3-5-19(17(25)10-13)31-23(32)16-2-1-8-29-22(16)30-14-4-6-20(18(26)11-14)33-15-7-9-28-21(27)12-15/h1-12H,(H2,27,28)(H,29,30)(H,31,32)
Definition date:	2010-01-12
Last modified:	2011-06-04
Identifier:	2-[[4-(2-azanylpyridin-4-yl)oxy-3-fluoro-phenyl]amino]-N-(2,4-difluorophenyl)pyridine-3-carboxamide

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

ITU

ITU
Name:	ETHYLISOTHIOUREA
Formula:	C3 H8 N2 S
SMILES:	[N@H]=C(SCC)N
InChi:	InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	ethyl imidothiocarbamate

IU5

IU5
Name:	ISO-URSODEOXYCHOLIC ACID
Formula:	C24 H40 O4
SMILES:	O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
InChi:	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
Definition date:	1999-11-10
Last modified:	2011-06-04
Identifier:	(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxycholan-24-oic acid

IUM

IUM
Name:	URANYL (VI) ION
Formula:	O2 U
SMILES:	[O-][U][O-]
InChi:	InChI=1S/2O.U/q2*-1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	For multi-component charged structures, a total zero charge is required!

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

IVH

IVH
Name:	2-(butylsulfanyl)adenosine
Formula:	C14 H21 N5 O4 S
SMILES:	n2c1c(nc(SCCCC)nc1n(c2)C3OC(C(O)C3O)CO)N
InChi:	InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
Definition date:	2010-11-19
Last modified:	2011-06-04
Identifier:	2-(butylsulfanyl)adenosine

IVK

IVK
Name:	(3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE
Formula:	C25 H21 Cl F4 N4 O3
SMILES:	FC(F)(F)CN4CC(C(=O)Nc1ccc(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4
InChi:	InChI=1S/C25H21ClF4N4O3/c26-15-4-6-16(7-5-15)31-23(36)18-12-33(14-25(28,29)30)13-19(18)24(37)32-21-9-8-17(11-20(21)27)34-10-2-1-3-22(34)35/h1-11,18-19H,12-14H2,(H,31,36)(H,32,37)/t18-,19-/m0/s1
Definition date:	2010-04-16
Last modified:	2011-06-04
Identifier:	(3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide

IVS

IVS
Name:	3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER
Formula:	C25 H47 N3 O6
SMILES:	O=C(OCC)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C
InChi:	InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1
Definition date:	2002-09-04
Last modified:	2011-06-04
Identifier:	N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide

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

IW2

IW2
Name:	2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol
Formula:	C14 H10 Br2 Cl2 O
SMILES:	Brc1cc(cc(Br)c1O)CCc2c(Cl)cccc2Cl
InChi:	InChI=1S/C14H10Br2Cl2O/c15-10-6-8(7-11(16)14(10)19)4-5-9-12(17)2-1-3-13(9)18/h1-3,6-7,19H,4-5H2
Definition date:	2009-08-12
Last modified:	2011-06-04
Identifier:	2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]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

IWH

IWH
Name:	1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
Formula:	C15 H16 N2 O2
SMILES:	O=C(C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N
InChi:	InChI=1S/C15H16N2O2/c1-10-3-4-12(11(2)7-10)8-17-9-13(15(16)19)5-6-14(17)18/h3-7,9H,8H2,1-2H3,(H2,16,19)
Definition date:	2010-11-19
Last modified:	2011-06-04
Identifier:	1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

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

IX6

IX6
Name:	(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
Formula:	C30 H32 F N3 O6 S
SMILES:	Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C
InChi:	InChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1
Definition date:	2009-06-01
Last modified:	2011-06-04
Identifier:	(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

IXH

IXH
Name:	8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
Formula:	C29 H31 N7 O2
SMILES:	O=C(N)C4=CN(c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc5)N6CC(NC(C6)C)C
InChi:	InChI=1S/C29H31N7O2/c1-17-14-35(15-18(2)32-17)22-10-7-21(8-11-22)33-29-31-13-24-26(37)25(27(30)38)16-36(28(24)34-29)23-9-6-19-4-3-5-20(19)12-23/h6-13,16-18,32H,3-5,14-15H2,1-2H3,(H2,30,38)(H,31,33,34)/t17-,18+
Definition date:	2007-12-03
Last modified:	2011-06-04
Identifier:	8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide

IXS

IXS
Name:	N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
Formula:	C34 H44 F N5 O5 S
SMILES:	O=S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccc(F)cc2)C)C(=O)NC(Cc3ccccc3)CNC(C(=O)NCC(C)C)C)C)C
InChi:	InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1
Definition date:	2007-08-24
Last modified:	2011-06-04
Identifier:	N-[(1S)-1-benzyl-2-({(1S)-1-methyl-2-[(2-methylpropyl)amino]-2-oxoethyl}amino)ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

IYG

IYG
Name:	N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE
Formula:	C13 H14 I2 N2 O5
SMILES:	Ic1cc(cc(I)c1O)CC(C(=O)NCC(=O)O)NC(=O)C
InChi:	InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-acetyl-3,5-diiodo-L-tyrosylglycine

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