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2YV

2YV
Name:	6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C17 H16 N6 O
SMILES:	O=C2c3cc1nc(nc1cc3N=C(N)N2)NCCc4ccccc4
InChi:	InChI=1S/C17H16N6O/c18-16-20-12-9-14-13(8-11(12)15(24)23-16)21-17(22-14)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,19,21,22)(H3,18,20,23,24)
Definition date:	2014-04-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	6-amino-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

2YW

2YW
Name:	methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate
Formula:	C19 H18 N6 O3
SMILES:	O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:	InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)
Definition date:	2014-04-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate

2YX

2YX
Name:	4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
Formula:	C18 H15 N7 O
SMILES:	N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:	InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26)
Definition date:	2014-04-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile

2YY

2YY
Name:	4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid
Formula:	C18 H16 N6 O3
SMILES:	O=C(O)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:	InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)
Definition date:	2014-04-29
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid

30U

30U
Name:	4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:	C15 H14 N4 O4 S
SMILES:	O=S(=O)(O)c1ccc(cc1)COc3c2c(nc(nc2N)N)ccc3
InChi:	InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)2-1-3-12(13)23-8-9-4-6-10(7-5-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:	2014-05-15
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid

31G

31G
Name:	3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:	C15 H14 N4 O4 S
SMILES:	O=S(=O)(O)c1cccc(c1)COc3c2c(nc(nc2N)N)ccc3
InChi:	InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)5-2-6-12(13)23-8-9-3-1-4-10(7-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:	2014-05-16
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid

355

355
Name:	trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
Formula:	C33 H33 N5 O4
SMILES:	O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C
InChi:	InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25-
Definition date:	2014-06-18
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide

3B1

3B1
Name:	(2R)-morpholin-4-yl(phenyl)ethanenitrile
Formula:	C12 H14 N2 O
SMILES:	N#CC(c1ccccc1)N2CCOCC2
InChi:	InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1
Definition date:	2014-07-16
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	(2R)-morpholin-4-yl(phenyl)ethanenitrile

BQ1

BQ1
Name:	Bedaquiline
Formula:	C32 H31 Br N2 O2
SMILES:	Brc1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
InChi:	InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
Definition date:	2014-09-26
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

4L2

4L2
Name:	1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
Formula:	C16 H18 N2 O2
SMILES:	O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3
InChi:	InChI=1S/C16H18N2O2/c1-11-9-16(20)17(2)14-10-12(6-7-13(11)14)18-8-4-3-5-15(18)19/h6-7,9-10H,3-5,8H2,1-2H3
Definition date:	2015-04-05
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one

4L3

4L3
Name:	tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
Formula:	C27 H31 N3 O4
SMILES:	CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
Definition date:	2015-04-05
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate

T5J

T5J
Name:	2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol
Formula:	C17 H15 F N2 O
SMILES:	Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1F
InChi:	InChI=1S/C17H15FN2O/c1-10-6-7-12(9-13(10)18)19-16-8-11(2)17-14(20-16)4-3-5-15(17)21/h3-9,21H,1-2H3,(H,19,20)
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-[(3-fluoranyl-4-methyl-phenyl)amino]-4-methyl-quinolin-5-ol

5ZM

5ZM
Name:	5-(4-FLUOROPHENYL)-3,3-DIMETHYL-INDOLIN-2-ONE
Formula:	C16 H14 F N O
SMILES:	CC1(C)C(=O)Nc2ccc(cc12)c3ccc(F)cc3
InChi:	InChI=1S/C16H14FNO/c1-16(2)13-9-11(5-8-14(13)18-15(16)19)10-3-6-12(17)7-4-10/h3-9H,1-2H3,(H,18,19)
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-(4-fluorophenyl)-3,3-dimethyl-1H-indol-2-one

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

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

KUF

KUF
Name:	7-METHYL-2H-ISOQUINOLIN-1-ONE
Formula:	C10 H9 N O
SMILES:	Cc1ccc2C=CNC(=O)c2c1
InChi:	InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	7-methyl-2H-isoquinolin-1-one

30S

30S
Name:	2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
Formula:	C15 H14 N4 O4 S
SMILES:	O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3
InChi:	InChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
Definition date:	2014-05-14
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid

A0J

A0J
Name:	3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE
Formula:	C20 H19 N3 O
SMILES:	Cn1cc(cn1)c2ccc3NC(=O)[C](C)(Cc4ccccc4)c3c2
InChi:	InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t20-/m1/s1
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(3R)-3-methyl-5-(1-methylpyrazol-4-yl)-3-(phenylmethyl)-1H-indol-2-one

9X3

9X3
Name:	N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
Formula:	C13 H20 N2 O
SMILES:	O2CCN(Cc1cc(ccc1)CNC)CC2
InChi:	InChI=1S/C13H20N2O/c1-14-10-12-3-2-4-13(9-12)11-15-5-7-16-8-6-15/h2-4,9,14H,5-8,10-11H2,1H3
Definition date:	2014-12-04
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine

3WB

3WB
Name:	(10,12-dimethyldipyrido[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:	C40 H26 N12 Ru
SMILES:	n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc
InChi:	InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18
Definition date:	2014-11-25
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(10,12-dimethyldipyrido[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

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

4XH

4XH
Name:	5-BROMOQUINOLINE
Formula:	C9 H6 Br N
SMILES:	Brc1cccc2ncccc12
InChi:	InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
Definition date:	2015-02-12
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-bromoquinoline

8TM

8TM
Name:	N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE
Formula:	C15 H10 F3 N3 S
SMILES:	FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1
InChi:	InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21)
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine

49B

49B
Name:	5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
Formula:	C16 H11 N5 O S
SMILES:	S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
InChi:	InChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)
Definition date:	2015-02-16
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione

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