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9GY

9GY
Name:	3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
Formula:	C24 H23 N3 O4
SMILES:	CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
InChi:	InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
Definition date:	2017-05-10
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide

8H0

8H0
Name:	N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
Formula:	C23 H26 N6 O
SMILES:	CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1
InChi:	InChI=1S/C23H26N6O/c1-2-3-15-10-17-13-25-23(27-18-5-4-16-14-26-29-20(16)12-18)28-22(17)21(11-15)30-19-6-8-24-9-7-19/h4-5,10-14,19,24H,2-3,6-9H2,1H3,(H,26,29)(H,25,27,28)
Definition date:	2017-07-06
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine

SOY

SOY
Name:	OXACILLIN-ACYLATED SERINE
Formula:	C22 H26 N4 O8 S
SMILES:	O=C(NC(C(=O)OCC(C(=O)O)N)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
InChi:	InChI=1S/C22H26N4O8S/c1-10-13(14(26-34-10)11-7-5-4-6-8-11)17(27)24-15(21(32)33-9-12(23)19(28)29)18-25-16(20(30)31)22(2,3)35-18/h4-8,12,15-16,18,25H,9,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)/t12-,15-,16-,18+/m0/s1
Definition date:	2006-10-19
Last modified:	2017-07-25
Identifier:	(2R,4S)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

MJM

MJM
Name:	(4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
Formula:	C22 H21 N O2
SMILES:	CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
InChi:	InChI=1S/C22H21NO2/c1-15-21(22(24)19-9-5-6-10-20(19)23-15)16-11-13-18(14-12-16)25-17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
Definition date:	2016-01-14
Last modified:	2017-07-24
Release date:	2017-06-14
Identifier:	2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-4~{a}~{H}-quinolin-4-one

C5N

C5N
Name:	~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
Formula:	C33 H40 N8 O2
SMILES:	CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
InChi:	InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)
Definition date:	2016-12-22
Last modified:	2017-07-21
Release date:	2017-07-26
Identifier:	~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide

8WA

8WA
Name:	N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-methylethane-1,2-diamine
Formula:	C18 H19 Cl3 N6
SMILES:	Clc1ccc2c(n1)nc(n2)N(C)CCNC3c4c(NCC3)c(cc(c4)Cl)Cl
InChi:	InChI=1S/C18H19Cl3N6/c1-27(18-24-14-2-3-15(21)25-17(14)26-18)7-6-22-13-4-5-23-16-11(13)8-10(19)9-12(16)20/h2-3,8-9,13,22-23H,4-7H2,1H3,(H,24,25,26)/t13-/m1/s1
Definition date:	2017-03-09
Last modified:	2017-07-21
Release date:	2017-07-26
Identifier:	N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-methylethane-1,2-diamine

8XT

8XT
Name:	~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
Formula:	C15 H20 N4 O2
SMILES:	CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1
InChi:	InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
Definition date:	2017-03-22
Last modified:	2017-07-14
Release date:	2017-07-19
Identifier:	~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

8OE

8OE
Name:	4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline
Formula:	C11 H8 Cl2 N2 O
SMILES:	Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChi:	InChI=1S/C11H8Cl2N2O/c12-7-5-10(13)11(15-6-7)16-9-3-1-8(14)2-4-9/h1-6H,14H2
Definition date:	2017-02-14
Last modified:	2017-07-14
Release date:	2017-07-19
Identifier:	4-[3,5-bis(chloranyl)pyridin-2-yl]oxyaniline

9XG

9XG
Name:	3-methyl-N-phenylaniline
Formula:	C13 H13 N
SMILES:	Cc1cccc(c1)Nc2ccccc2
InChi:	InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
Definition date:	2017-06-22
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	3-methyl-N-phenylaniline

9HG

9HG
Name:	N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Formula:	C22 H33 N5 O2
SMILES:	c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
InChi:	InChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
Definition date:	2017-05-12
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine

9HJ

9HJ
Name:	6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
Formula:	C20 H31 N5 O2
SMILES:	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
InChi:	InChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
Definition date:	2017-05-12
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine

8OA

8OA
Name:	(R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
Formula:	C25 H28 N4 O4 S
SMILES:	O=C(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C
InChi:	InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1
Definition date:	2017-02-22
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-D-valinamide

8OJ

8OJ
Name:	(S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
Formula:	C25 H28 N4 O4 S
SMILES:	CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O
InChi:	InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1
Definition date:	2017-02-22
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide

8OM

8OM
Name:	(S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid
Formula:	C25 H27 N3 O5 S2
SMILES:	c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O
InChi:	InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1
Definition date:	2017-02-22
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine

J24

J24
Name:	ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
Formula:	C22 H23 N O5
SMILES:	O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCOCC4
InChi:	InChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3
Definition date:	2014-01-17
Last modified:	2017-06-30
Release date:	2017-07-05
Identifier:	ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate

9N5

9N5
Name:	(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide
Formula:	C19 H21 N3 O4
SMILES:	CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C
InChi:	InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1
Definition date:	2017-06-08
Last modified:	2017-06-30
Release date:	2017-07-05
Identifier:	(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide

6VU

6VU
Name:	1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
Formula:	C27 H41 N5 O4
SMILES:	COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
InChi:	InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
Definition date:	2016-07-06
Last modified:	2017-06-30
Release date:	2017-07-05
Identifier:	1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

9W4

9W4
Name:	4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide
Formula:	C22 H19 N5 O4 S
SMILES:	N(C(=O)c1ccc(cc1)CN2C(=O)C=NC2=O)c4ccc3nc(sc3c4)N5CCOCC5
InChi:	InChI=1S/C22H19N5O4S/c28-19-12-23-21(30)27(19)13-14-1-3-15(4-2-14)20(29)24-16-5-6-17-18(11-16)32-22(25-17)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,24,29)
Definition date:	2017-06-15
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide

92D

92D
Name:	N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
Formula:	C26 H30 N4 O2
SMILES:	c1(ccc(cc1c3cc(N2CCOCC2)ncn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C
InChi:	InChI=1S/C26H30N4O2/c1-18-8-9-19(25(31)29-21-7-5-6-20(15-21)26(2,3)4)14-22(18)23-16-24(28-17-27-23)30-10-12-32-13-11-30/h5-9,14-17H,10-13H2,1-4H3,(H,29,31)
Definition date:	2017-03-29
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide

92J

92J
Name:	N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
Formula:	C28 H29 F3 N4 O4
SMILES:	c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C
InChi:	InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
Definition date:	2017-03-29
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide

9BP

9BP
Name:	4-amino-N-(2-methylpropanoyl)-D-isovaline
Formula:	C9 H18 N2 O3
SMILES:	O=C(NC(C(=O)O)(C)CCN)C(C)C
InChi:	InChI=1S/C9H18N2O3/c1-6(2)7(12)11-9(3,4-5-10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t9-/m1/s1
Definition date:	2017-04-17
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	4-amino-N-(2-methylpropanoyl)-D-isovaline

9F8

9F8
Name:	3-(3-methylindol-1-yl)propanoic acid
Formula:	C12 H13 N O2
SMILES:	Cc1cn(CCC(O)=O)c2ccccc12
InChi:	InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
Definition date:	2017-05-16
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	3-(3-methylindol-1-yl)propanoic acid

8RW

8RW
Name:	(2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Formula:	C22 H20 F3 N5 O4
SMILES:	NC(=O)n1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
InChi:	InChI=1S/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/m0/s1
Definition date:	2017-02-28
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

8RZ

8RZ
Name:	(1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
Formula:	C23 H20 F3 N5 O4
SMILES:	NC(=O)n1cc(NC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(OC(F)(F)F)c4)c5ccccc15
InChi:	InChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-,19+/m1/s1
Definition date:	2017-02-28
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

8S2

8S2
Name:	(2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Formula:	C22 H21 F3 N6 O4
SMILES:	N[CH]1C[CH](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4
InChi:	InChI=1S/C22H21F3N6O4/c23-22(24,25)35-14-5-3-4-13(9-14)28-19(32)18-8-12(26)10-31(18)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10,26H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-/m0/s1
Definition date:	2017-03-01
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

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