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47T

47T
Name:	(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide
Formula:	C12 H21 N O2
SMILES:	O=C(NC1CCC(C)CC1)C2OCCC2
InChi:	InChI=1S/C12H21NO2/c1-9-4-6-10(7-5-9)13-12(14)11-3-2-8-15-11/h9-11H,2-8H2,1H3,(H,13,14)/t9-,10-,11-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide

47U

47U
Name:	N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
Formula:	C13 H16 N4 O
SMILES:	O=C(Nc1ncccc1)Cc2c(n(nc2C)C)C
InChi:	InChI=1S/C13H16N4O/c1-9-11(10(2)17(3)16-9)8-13(18)15-12-6-4-5-7-14-12/h4-7H,8H2,1-3H3,(H,14,15,18)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	N-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide

47V

47V
Name:	2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
Formula:	C12 H12 N2 O2
SMILES:	O=C(c1cc(oc1C)C)Nc2ccncc2
InChi:	InChI=1S/C12H12N2O2/c1-8-7-11(9(2)16-8)12(15)14-10-3-5-13-6-4-10/h3-7H,1-2H3,(H,13,14,15)
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide

47Y

47Y
Name:	3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine
Formula:	C13 H20 N4 O
SMILES:	N1=CN(C(=[N@H])c2c(c(oc12)C)C)CCCN(C)C
InChi:	InChI=1S/C13H20N4O/c1-9-10(2)18-13-11(9)12(14)17(8-15-13)7-5-6-16(3)4/h8,14H,5-7H2,1-4H3/b14-12+
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine

483

483
Name:	2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide
Formula:	C12 H19 N3 O
SMILES:	O=C(NC1CCC(C)CC1)Cn2ccnc2
InChi:	InChI=1S/C12H19N3O/c1-10-2-4-11(5-3-10)14-12(16)8-15-7-6-13-9-15/h6-7,9-11H,2-5,8H2,1H3,(H,14,16)/t10-,11-
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide

487

487
Name:	6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
Formula:	C13 H24 N6
SMILES:	n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N
InChi:	InChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
Definition date:	2015-02-11
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine

489

489
Name:	(1S)-2-amino-1-(4-fluorophenyl)ethanol
Formula:	C8 H10 F N O
SMILES:	Fc1ccc(cc1)C(O)CN
InChi:	InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
Definition date:	2015-02-12
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(1S)-2-amino-1-(4-fluorophenyl)ethanol

4A9

4A9
Name:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide
Formula:	C29 H29 F3 N8 O3 S
SMILES:	FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)NC(=O)c3sc(nc3)Nc5nc(nc(N4CCN(CCO)CC4)c5)C
InChi:	InChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38)
Definition date:	2015-02-19
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide

4AO

4AO
Name:	2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
Formula:	C12 H15 N5 O
SMILES:	n2c1c(cccc1C)c(OCC)nc2N=C(/N)N
InChi:	InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)
Definition date:	2015-02-20
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine

4AQ

4AQ
Name:	2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
Formula:	C16 H19 N3
SMILES:	N(CCc2c1ccccc1nc2)Cc3cccn3C
InChi:	InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3
Definition date:	2015-02-20
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

4AS

4AS
Name:	N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
Formula:	C6 H11 N3
SMILES:	n1ccn(c1CNC)C
InChi:	InChI=1S/C6H11N3/c1-7-5-6-8-3-4-9(6)2/h3-4,7H,5H2,1-2H3
Definition date:	2015-02-21
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine

4AV

4AV
Name:	1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
Formula:	C8 H9 Cl N2 O2
SMILES:	Clc1ccc(cc1CNC)[N+]([O-])=O
InChi:	InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3
Definition date:	2015-02-21
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	1-(2-chloro-5-nitrophenyl)-N-methylmethanamine

4AY

4AY
Name:	4-(bromomethyl)benzoic acid
Formula:	C8 H7 Br O2
SMILES:	BrCc1ccc(C(=O)O)cc1
InChi:	InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
Definition date:	2015-02-21
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	4-(bromomethyl)benzoic acid

4B7

4B7
Name:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
Formula:	C27 H29 N7 O3 S
SMILES:	O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5
InChi:	InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
Definition date:	2015-02-24
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

6J5

6J5
Name:	5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
Formula:	C8 H7 Cl N4 O
SMILES:	Clc1ccccc1OCc2[nH]nnn2
InChi:	InChI=1S/C8H7ClN4O/c9-6-3-1-2-4-7(6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
Definition date:	2015-10-29
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole

4LQ

4LQ
Name:	3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
Formula:	C25 H32 N4 O
SMILES:	CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34
InChi:	InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
Definition date:	2015-08-25
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide

IO2

IO2
Name:	2-(4-phenylmethoxyphenyl)ethanoic acid
Formula:	C15 H14 O3
SMILES:	OC(=O)Cc1ccc(OCc2ccccc2)cc1
InChi:	InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
Definition date:	2015-10-29
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	2-(4-phenylmethoxyphenyl)ethanoic acid

J4K

J4K
Name:	5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
Formula:	C8 H7 Cl N4 O
SMILES:	Clc1ccc(OCc2[nH]nnn2)cc1
InChi:	InChI=1S/C8H7ClN4O/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
Definition date:	2015-10-29
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole

JB6

JB6
Name:	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol
Formula:	C24 H34 N10 O13 P2 S2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC[CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:	InChI=1S/C24H34N10O13P2S2/c25-19-13-21(29-6-27-19)33(8-31-13)23-17(38)15(36)11(46-23)1-2-42-48(40,50)43-3-10(35)4-44-49(41,51)45-5-12-16(37)18(39)24(47-12)34-9-32-14-20(26)28-7-30-22(14)34/h6-12,15-18,23-24,35-39H,1-5H2,(H,40,50)(H,41,51)(H2,25,27,29)(H2,26,28,30)/t10-,11+,12+,15+,16+,17+,18+,23+,24+,48+,49-/m0/s1
Definition date:	2015-04-30
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol

JJB

JJB
Name:	N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
Formula:	C29 H28 N4 O5 S
SMILES:	O=S(=O)(NC(c3cc(CNC(c1ccc(cc1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4
InChi:	InChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)
Definition date:	2015-03-25
Last modified:	2016-02-26
Release date:	2016-03-02
Identifier:	N-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide

5QH

5QH
Name:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide
Formula:	C24 H25 N3 O2
SMILES:	O[CH](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3
InChi:	InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide

5QJ

5QJ
Name:	(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol
Formula:	C25 H27 N5 O
SMILES:	Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3
InChi:	InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol

5QK

5QK
Name:	~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide
Formula:	C23 H25 N3 O3
SMILES:	O[CH](CNC(=O)COc1cccc2cccnc12)CN3CCc4ccccc4C3
InChi:	InChI=1S/C23H25N3O3/c27-20(15-26-12-10-17-5-1-2-6-19(17)14-26)13-25-22(28)16-29-21-9-3-7-18-8-4-11-24-23(18)21/h1-9,11,20,27H,10,12-16H2,(H,25,28)/t20-/m1/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide

5QL

5QL
Name:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide
Formula:	C24 H31 N3 O3
SMILES:	O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3
InChi:	InChI=1S/C24H31N3O3/c28-23(17-27-11-8-18-4-1-2-5-20(18)16-27)15-25-24(29)19-6-3-7-22(14-19)26-21-9-12-30-13-10-21/h1-7,14,21,23,26,28H,8-13,15-17H2,(H,25,29)/t23-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide

5S8

5S8
Name:	~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
Formula:	C23 H27 N3 O5 S2
SMILES:	COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C
InChi:	InChI=1S/C23H27N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27,29-30H,3-6H2,1-2H3,(H,24,25,28)
Definition date:	2015-11-19
Last modified:	2016-02-19
Release date:	2016-02-24
Identifier:	~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

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