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TIF

TIF
Name:	N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C26 H35 N5 O4 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
InChi:	InChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
Definition date:	2011-12-19
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

09U

09U
Name:	(methoxymethyl)cyclopropane
Formula:	C5 H10 O
SMILES:	cyclopropylmethyl methyl ether
InChi:	InChI=1S/C5H10O/c1-6-4-5-2-3-5/h5H,2-4H2,1H3
Definition date:	2011-11-15
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	(methoxymethyl)cyclopropane

09V

09V
Name:	cyclopropylmethanol
Formula:	C4 H8 O
SMILES:	OCC1CC1
InChi:	InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
Definition date:	2011-11-16
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	cyclopropylmethanol

0SB

0SB
Name:	N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
Formula:	C21 H20 F3 N5
SMILES:	FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
InChi:	InChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)
Definition date:	2012-05-21
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine

15H

15H
Name:	(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
Formula:	C24 H25 N5 O2 S
SMILES:	OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
InChi:	InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1
Definition date:	2012-10-12
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol

15J

15J
Name:	(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
Formula:	C24 H25 N5 O2
SMILES:	n4cccc(Oc3ccc(Nc2nc1ccccc1n2)cc3)c4N5CCC(CC5)CO
InChi:	InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)
Definition date:	2012-10-12
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol

HPJ

HPJ
Name:	1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
Formula:	C22 H21 N3 O3
SMILES:	O=C4C=C(c1ccccc1)C=C(c2cc3ccn(c3nc2)CCCOC)N4O
InChi:	InChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
Definition date:	2012-08-24
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one

UA2

UA2
Name:	3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
Formula:	C11 H15 N5 O3
SMILES:	OC3C(c2c1ncnc(N)c1nc2)NC(CO)C3O
InChi:	InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1
Definition date:	2006-08-23
Last modified:	2012-12-06
Identifier:	(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

0CB

0CB
Name:	{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
Formula:	C27 H31 N5 O5 S
SMILES:	O=C(O)CS(=O)(=O)N(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
InChi:	InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)/b28-18+
Definition date:	2011-12-04
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid

0OK

0OK
Name:	3-phenylquinazolin-4(3H)-one
Formula:	C14 H10 N2 O
SMILES:	O=C1c3ccccc3N=CN1c2ccccc2
InChi:	InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H
Definition date:	2012-04-03
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	3-phenylquinazolin-4(3H)-one

0OL

0OL
Name:	phenyl(piperidin-1-yl)methanone
Formula:	C12 H15 N O
SMILES:	O=C(c1ccccc1)N2CCCCC2
InChi:	InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
Definition date:	2012-04-03
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	phenyl(piperidin-1-yl)methanone

0OO

0OO
Name:	(3-phenoxyphenyl)methanol
Formula:	C13 H12 O2
SMILES:	O(c1ccccc1)c2cc(ccc2)CO
InChi:	InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
Definition date:	2012-04-03
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(3-phenoxyphenyl)methanol

0OP

0OP
Name:	[3-(benzyloxy)phenyl]methanol
Formula:	C14 H14 O2
SMILES:	O(c1cc(ccc1)CO)Cc2ccccc2
InChi:	InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2
Definition date:	2012-04-03
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	[3-(benzyloxy)phenyl]methanol

0OQ

0OQ
Name:	(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
Formula:	C19 H17 F3 N2 O2
SMILES:	FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
InChi:	InChI=1S/C19H17F3N2O2/c20-19(21,22)15-6-4-13(5-7-15)18(26)23-9-12-8-14(11-23)16-2-1-3-17(25)24(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
Definition date:	2012-04-03
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

KTD

KTD
Name:	1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea
Formula:	C15 H12 N4 O2 S
SMILES:	O=C(c1ccccc1)CNC(=O)Nc2ccc3nnsc3c2
InChi:	InChI=1S/C15H12N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8H,9H2,(H2,16,17,21)
Definition date:	2012-11-04
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea

0SJ

0SJ
Name:	(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
Formula:	C18 H17 Cl N2 O2
SMILES:	Clc1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
InChi:	InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
Definition date:	2012-05-23
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

1AX

1AX
Name:	(2R,2'R)-3,3'-oxydipropane-1,2-diol
Formula:	C6 H14 O5
SMILES:	OCC(O)COCC(O)CO
InChi:	InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2/t5-,6-/m1/s1
Definition date:	2012-11-16
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(2R,2'R)-3,3'-oxydipropane-1,2-diol

494

494
Name:	(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Formula:	C21 H15 Cl2 N3 O4
SMILES:	N#CC=Cc3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
InChi:	InChI=1S/C21H15Cl2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:	2012-09-19
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile

4BP

4BP
Name:	4,4'-bis(bromomethyl)biphenyl
Formula:	C14 H12 Br2
SMILES:	BrCc2ccc(c1ccc(cc1)CBr)cc2
InChi:	InChI=1S/C14H12Br2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2
Definition date:	2012-09-28
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	4,4'-bis(bromomethyl)biphenyl

506

506
Name:	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
Formula:	C21 H15 F2 N3 O4
SMILES:	N#CC=Cc3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
InChi:	InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:	2012-09-19
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile

FDL

FDL
Name:	N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide
Formula:	C18 H23 N3 O4
SMILES:	O=C(NCCCCC(N)C(=O)Nc2ccc1c(OC(=O)C=C1C)c2)C
InChi:	InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(19)5-3-4-8-20-12(2)22/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1
Definition date:	2012-10-11
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide

FS8

FS8
Name:	N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
Formula:	C31 H27 F N2 O5
SMILES:	Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5
InChi:	InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1
Definition date:	2011-12-14
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide

IRG

IRG
Name:	N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
Formula:	C17 H16 N4
SMILES:	n2c1c(ccc(c1)N)c(nc2c3ccccc3)NC4CC4
InChi:	InChI=1S/C17H16N4/c18-12-6-9-14-15(10-12)20-16(11-4-2-1-3-5-11)21-17(14)19-13-7-8-13/h1-6,9-10,13H,7-8,18H2,(H,19,20,21)
Definition date:	2012-02-08
Last modified:	2012-11-30
Release date:	2012-11-30
Identifier:	N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine

3OQ

3OQ
Name:	3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
Formula:	C18 H15 F4 N O3 S
SMILES:	O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
InChi:	InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
Definition date:	2010-10-27
Last modified:	2012-11-29
Identifier:	3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile

3RC

3RC
Name:	3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C16 H13 N5
SMILES:	n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
InChi:	InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)
Definition date:	2011-04-11
Last modified:	2012-11-29
Identifier:	3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

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