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3D2

3D2
Name:	N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide
Formula:	C18 H24 N4 O
SMILES:	O=C(N)C(NCc2cc(c1cccnc1)ccc2)CCCCN
InChi:	InChI=1S/C18H24N4O/c19-9-2-1-8-17(18(20)23)22-12-14-5-3-6-15(11-14)16-7-4-10-21-13-16/h3-7,10-11,13,17,22H,1-2,8-9,12,19H2,(H2,20,23)/t17-/m0/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-[3-(pyridin-3-yl)benzyl]-L-lysinamide

3D4

3D4
Name:	N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
Formula:	C33 H45 N7 O5
SMILES:	O=C(N)C(NC(O)C(NC(=O)CNC(=O)C(NCc2ccc(c1cccnc1)cc2)CCCCN)C(O)C)Cc3ccccc3
InChi:	InChI=1S/C33H45N7O5/c1-22(41)30(33(45)39-28(31(35)43)18-23-8-3-2-4-9-23)40-29(42)21-38-32(44)27(11-5-6-16-34)37-19-24-12-14-25(15-13-24)26-10-7-17-36-20-26/h2-4,7-10,12-15,17,20,22,27-28,30,33,37,39,41,45H,5-6,11,16,18-19,21,34H2,1H3,(H2,35,43)(H,38,44)(H,40,42)/t22-,27+,28-,30+,33-/m1/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide

3D5

3D5
Name:	N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide
Formula:	C18 H24 N4 O
SMILES:	O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN
InChi:	InChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m1/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-[4-(pyridin-3-yl)benzyl]-D-lysinamide

3D6

3D6
Name:	N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide
Formula:	C18 H24 N4 O
SMILES:	O=C(N)C(NCc2ccc(c1cccnc1)cc2)CCCCN
InChi:	InChI=1S/C18H24N4O/c19-10-2-1-5-17(18(20)23)22-12-14-6-8-15(9-7-14)16-4-3-11-21-13-16/h3-4,6-9,11,13,17,22H,1-2,5,10,12,19H2,(H2,20,23)/t17-/m0/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-[4-(pyridin-3-yl)benzyl]-L-lysinamide

ONR

ONR
Name:	4-chloro-2-isoxazol-5-yl-phenol
Formula:	C9 H6 Cl N O2
SMILES:	Oc1ccc(Cl)cc1c2oncc2
InChi:	InChI=1S/C9H6ClNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H
Definition date:	2015-03-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	4-chloranyl-2-(1,2-oxazol-5-yl)phenol

2WX

2WX
Name:	N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
Formula:	C24 H20 Cl N O4 S2
SMILES:	Clc1ccccc1C(c3sc2ccccc2c3)NS(=O)(=O)c5cc4OCCCOc4cc5
InChi:	InChI=1S/C24H20ClNO4S2/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-22(16)31-23)26-32(27,28)17-10-11-20-21(15-17)30-13-5-12-29-20/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m1/s1
Definition date:	2014-03-24
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[(R)-1-benzothiophen-2-yl(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

2WY

2WY
Name:	N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
Formula:	C24 H21 N O5 S
SMILES:	O=S(=O)(c2cc1OCCCOc1cc2)NC(c4oc3ccccc3c4)c5ccccc5
InChi:	InChI=1S/C24H21NO5S/c26-31(27,19-11-12-21-22(16-19)29-14-6-13-28-21)25-24(17-7-2-1-3-8-17)23-15-18-9-4-5-10-20(18)30-23/h1-5,7-12,15-16,24-25H,6,13-14H2/t24-/m1/s1
Definition date:	2014-03-24
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

2WZ

2WZ
Name:	N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
Formula:	C25 H24 Cl F N4 O3 S2
SMILES:	Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N
InChi:	InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1
Definition date:	2014-03-24
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide

9XZ

9XZ
Name:	3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine
Formula:	C11 H10 N6 S
SMILES:	Cn1nnc(n1)c2cc(cnc2N)c3cscc3
InChi:	InChI=1S/C11H10N6S/c1-17-15-11(14-16-17)9-4-8(5-13-10(9)12)7-2-3-18-6-7/h2-6H,1H3,(H2,12,13)
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	3-(2-methyl-1,2,3,4-tetrazol-5-yl)-5-thiophen-3-yl-pyridin-2-amine

QYD

QYD
Name:	N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE
Formula:	C17 H17 N3 O3 S
SMILES:	[O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3ccccc3)cc1
InChi:	InChI=1S/C17H17N3O3S/c21-17(18-14-6-8-15(9-7-14)20(22)23)19-10-11-24-16(12-19)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,21)/t16-/m1/s1
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(2S)-N-(4-nitrophenyl)-2-phenyl-thiomorpholine-4-carboxamide

R4N

R4N
Name:	4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide
Formula:	C25 H21 Cl N2 O4 S
SMILES:	Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[CH]4COc5ccccc5O4)c1
InChi:	InChI=1S/C25H21ClN2O4S/c26-18-5-3-4-16(10-18)13-28-20-11-17(8-9-23(20)33-15-24(28)29)25(30)27-12-19-14-31-21-6-1-2-7-22(21)32-19/h1-11,19H,12-15H2,(H,27,30)/t19-/m0/s1
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide

3J1

3J1
Name:	8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
Formula:	C19 H16 N4 O2
SMILES:	O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
InChi:	InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)
Definition date:	2014-08-21
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one

3J5

3J5
Name:	2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
Formula:	C27 H29 N5 O2
SMILES:	O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
InChi:	InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
Definition date:	2014-08-22
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one

RH2

RH2
Name:	N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide
Formula:	C16 H22 N4 O S
SMILES:	NC(C(NCc1sc(cc1)c2cccnc2)CCCCN)=O
InChi:	InChI=1S/C16H22N4OS/c17-8-2-1-5-14(16(18)21)20-11-13-6-7-15(22-13)12-4-3-9-19-10-12/h3-4,6-7,9-10,14,20H,1-2,5,8,11,17H2,(H2,18,21)/t14-/m0/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-{[5-(pyridin-3-yl)thiophen-2-yl]methyl}-L-lysinamide

3MV

3MV
Name:	(3R,5R)-3-ethyl-2,5-dimethylheptane
Formula:	C11 H24
SMILES:	CCC(CC(CC)C)C(C)C
InChi:	InChI=1S/C11H24/c1-6-10(5)8-11(7-2)9(3)4/h9-11H,6-8H2,1-5H3/t10-,11-/m1/s1
Definition date:	2014-09-24
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(3R,5R)-3-ethyl-2,5-dimethylheptane

RKM

RKM
Name:	(11-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
Formula:	C39 H24 N12 Ru
SMILES:	n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)ccc(c7)C)cccn89)nccc(nccn)cccncc
InChi:	InChI=1S/C19H12N4.2C10H6N4.Ru/c1-11-6-7-14-15(10-11)23-19-13-5-3-9-21-17(13)16-12(18(19)22-14)4-2-8-20-16
Definition date:	2014-11-25
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(11-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium

6N0

6N0
Name:	N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide
Formula:	C18 H16 F2 N2 O3 S
SMILES:	FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O
InChi:	InChI=1S/C18H16F2N2O3S/c19-18(20)7-9-22(10-8-18)17(23)21-12-5-6-16-14(11-12)13-3-1-2-4-15(13)26(16,24)25/h1-6,11H,7-10H2,(H,21,23)
Definition date:	2015-03-03
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[5,5-bis(oxidanylidene)dibenzothiophen-2-yl]-4,4-bis(fluoranyl)piperidine-1-carboxamide

6N4

6N4
Name:	2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ETHANOL
Formula:	C9 H10 N2 O S
SMILES:	OCCSc1[nH]c2ccccc2n1
InChi:	InChI=1S/C9H10N2OS/c12-5-6-13-9-10-7-3-1-2-4-8(7)11-9/h1-4,12H,5-6H2,(H,10,11)
Definition date:	2015-03-03
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-(1H-benzimidazol-2-ylsulfanyl)ethanol

6N6

6N6
Name:	5-(2-thienyl)-1,3,4-thiadiazol-2-amine
Formula:	C6 H5 N3 S2
SMILES:	Nc1sc(nn1)c2sccc2
InChi:	InChI=1S/C6H5N3S2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
Definition date:	2015-03-04
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

6N8

6N8
Name:	N-(3,3-DIPHENYLPROPYL)PYRROLIDINE-1-CARBOXAMIDE
Formula:	C20 H20 N2 O
SMILES:	O=C(NCCC(c1ccccc1)c2ccccc2)n3cccc3
InChi:	InChI=1S/C20H20N2O/c23-20(22-15-7-8-16-22)21-14-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-12,15-16,19H,13-14H2,(H,21,23)
Definition date:	2015-03-03
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-(3,3-diphenylpropyl)pyrrole-1-carboxamide

6NF

6NF
Name:	N-(CYCLOHEXYLMETHYL)-3-(4-PYRIDYL)-1H-PYRAZOL-5-AMINE
Formula:	C15 H20 N4
SMILES:	C1CCC(CC1)CNc2cc([nH]n2)c3ccncc3
InChi:	InChI=1S/C15H20N4/c1-2-4-12(5-3-1)11-17-15-10-14(18-19-15)13-6-8-16-9-7-13/h6-10,12H,1-5,11H2,(H2,17,18,19)
Definition date:	2015-03-03
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-(cyclohexylmethyl)-5-pyridin-4-yl-1H-pyrazol-3-amine

6NJ

6NJ
Name:	3-(2-phenylethyl)-1H-indazole
Formula:	C15 H14 N2
SMILES:	C(Cc1n[nH]c2ccccc12)c3ccccc3
InChi:	InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-13-8-4-5-9-14(13)16-17-15/h1-9H,10-11H2,(H,16,17)
Definition date:	2015-03-05
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	3-(2-phenylethyl)-1H-indazole

6NM

6NM
Name:	4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
Formula:	C15 H10 F3 N3
SMILES:	FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3
InChi:	InChI=1S/C15H10F3N3/c16-15(17,18)12-3-1-2-11(8-12)14-13(9-20-21-14)10-4-6-19-7-5-10/h1-9H,(H,20,21)
Definition date:	2015-03-03
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine

6NZ

6NZ
Name:	5-cyclohexyl-3-propyl-1H-pyridin-2-one
Formula:	C14 H21 N O
SMILES:	CCCC1=CC(=CNC1=O)C2CCCCC2
InChi:	InChI=1S/C14H21NO/c1-2-6-12-9-13(10-15-14(12)16)11-7-4-3-5-8-11/h9-11H,2-8H2,1H3,(H,15,16)
Definition date:	2015-03-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-cyclohexyl-3-propyl-1H-pyridin-2-one

6TZ

6TZ
Name:	3-(3-fluorophenyl)-1H-pyrazole
Formula:	C9 H7 F N2
SMILES:	Fc1cccc(c1)c2cc[nH]n2
InChi:	InChI=1S/C9H7FN2/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)
Definition date:	2015-03-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	3-(3-fluorophenyl)-1H-pyrazole

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