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5MQ

5MQ
Name:	N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:	C27 H29 N3 O2
SMILES:	C5N(CCN(c2c(NC(c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)C
InChi:	InChI=1S/C27H29N3O2/c1-19-5-3-7-22(17-19)27(31)28-24-18-21(23-8-4-6-20-11-16-32-26(20)23)9-10-25(24)30-14-12-29(2)13-15-30/h3-10,17-18H,11-16H2,1-2H3,(H,28,31)
Definition date:	2015-10-22
Last modified:	2016-02-12
Release date:	2015-11-04
Identifier:	N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

46J

46J
Name:	(3R)-piperidin-3-yl(piperidin-1-yl)methanone
Formula:	C11 H20 N2 O
SMILES:	O=C(N1CCCCC1)C2CCCNC2
InChi:	InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2/t10-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(3R)-piperidin-3-yl(piperidin-1-yl)methanone

46L

46L
Name:	6-(dimethylamino)pyridine-3-carboxylic acid
Formula:	C8 H10 N2 O2
SMILES:	O=C(O)c1cnc(N(C)C)cc1
InChi:	InChI=1S/C8H10N2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5H,1-2H3,(H,11,12)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	6-(dimethylamino)pyridine-3-carboxylic acid

46O

46O
Name:	(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
Formula:	C12 H15 N O2
SMILES:	O1c2c(OCC1)cc(cc2)C3NCCC3
InChi:	InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/t10-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

46P

46P
Name:	4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine
Formula:	C8 H10 N4 S
SMILES:	n1c(c(sc1N)c2nccn2C)C
InChi:	InChI=1S/C8H10N4S/c1-5-6(13-8(9)11-5)7-10-3-4-12(7)2/h3-4H,1-2H3,(H2,9,11)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

46Q

46Q
Name:	(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine
Formula:	C9 H20 N2 O
SMILES:	O1CCN(C(CN)(C)CC)CC1
InChi:	InChI=1S/C9H20N2O/c1-3-9(2,8-10)11-4-6-12-7-5-11/h3-8,10H2,1-2H3/t9-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine

46R

46R
Name:	N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
Formula:	C6 H5 F3 N2 O2
SMILES:	O=C(NCC(F)(F)F)c1nocc1
InChi:	InChI=1S/C6H5F3N2O2/c7-6(8,9)3-10-5(12)4-1-2-13-11-4/h1-2H,3H2,(H,10,12)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

46S

46S
Name:	1-(6-methylpyrimidin-4-yl)azepane
Formula:	C11 H17 N3
SMILES:	n1c(cc(nc1)C)N2CCCCCC2
InChi:	InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	1-(6-methylpyrimidin-4-yl)azepane

46T

46T
Name:	(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
Formula:	C13 H20 N2
SMILES:	N(=C1/C(=N/C(C)C)/C=CC=CC1)C(C)C
InChi:	InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine

46Y

46Y
Name:	4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
Formula:	C15 H22 N4 O
SMILES:	N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C
InChi:	InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile

479

479
Name:	4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
Formula:	C15 H16 N2 O2 S
SMILES:	O=C(c1sccc1)CCC(=O)NC(c2cccnc2)C
InChi:	InChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide

47H

47H
Name:	6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
Formula:	C13 H15 N O2
SMILES:	O1c3c(OC1)cc2NC(C=C(c2c3)C)(C)C
InChi:	InChI=1S/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline

47K

47K
Name:	2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
Formula:	C14 H23 N3 O2
SMILES:	O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2
InChi:	InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide

XNL

XNL
Name:	(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
Formula:	C19 H22 N2 O
SMILES:	O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
InChi:	InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1
Definition date:	2015-11-19
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol

43Z

43Z
Name:	Optactamide
Formula:	C13 H15 Cl F N O3
SMILES:	O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2
InChi:	InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-
Definition date:	2015-02-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide

50R

50R
Name:	4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
Formula:	C15 H11 I N2 O2 S
SMILES:	c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I
InChi:	InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
Definition date:	2015-07-08
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide

5A6

5A6
Name:	(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
Formula:	C11 H20 N4 O3
SMILES:	O=C(C(N)CCc1nnc(CCCCCN)o1)O
InChi:	InChI=1S/C11H20N4O3/c12-7-3-1-2-4-9-14-15-10(18-9)6-5-8(13)11(16)17/h8H,1-7,12-13H2,(H,16,17)/t8-/m0/s1
Definition date:	2015-08-28
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid

LTQ

LTQ
Name:	(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide
Formula:	C16 H21 N5 O4 S2
SMILES:	O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O
InChi:	InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1
Definition date:	2015-08-04
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide

1UC

1UC
Name:	(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
Formula:	C7 H7 N O5
SMILES:	O=C(O)C(=C(/C=CC=O)C(=O)O)/N
InChi:	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+
Definition date:	2013-06-05
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid

OTF

OTF
Name:	(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
Formula:	C20 H15 F2 N3 O2
SMILES:	ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
InChi:	InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
Definition date:	2015-05-22
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

5SZ

5SZ
Name:	6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
Formula:	C20 H15 F N6 O2
SMILES:	C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
InChi:	InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1
Definition date:	2015-11-25
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

5T1

5T1
Name:	6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one
Formula:	C23 H22 F N7 O3
SMILES:	COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1
InChi:	InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1
Definition date:	2015-11-25
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

5Y2

5Y2
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
Formula:	C19 H19 N7 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
InChi:	InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)
Definition date:	2016-01-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide

5Y3

5Y3
Name:	~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:	C21 H25 N9 O
SMILES:	CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
InChi:	InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
Definition date:	2016-01-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

5Y4

5Y4
Name:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide
Formula:	C23 H29 N9 O
SMILES:	CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
InChi:	InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)
Definition date:	2016-01-03
Last modified:	2016-02-05
Release date:	2016-02-10
Identifier:	~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide

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