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1MB

1MB
Name:	1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
Formula:	C21 H12 F5 N3 O2
SMILES:	FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
InChi:	InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2
Definition date:	2013-03-26
Last modified:	2013-06-07
Release date:	2013-06-12
Identifier:	1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one

K4F

K4F
Name:	4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
Formula:	C27 H23 N3 O3
SMILES:	O=C(Nc2c1ncccc1ccc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5
InChi:	InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1
Definition date:	2013-04-25
Last modified:	2013-05-31
Release date:	2013-06-05
Identifier:	4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide

0N5

0N5
Name:	N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
Formula:	C22 H18 N4 O3
SMILES:	O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(O)c3
InChi:	InChI=1S/C22H18N4O3/c1-29-20-11-17-18(12-19(20)27)23-13-24-21(17)25-15-7-9-16(10-8-15)26-22(28)14-5-3-2-4-6-14/h2-13,27H,1H3,(H,26,28)(H,23,24,25)
Definition date:	2012-03-14
Last modified:	2013-05-24
Release date:	2013-05-29
Identifier:	N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide

1R5

1R5
Name:	7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
Formula:	C15 H10 F N O2
SMILES:	Fc3ccc(c1ccc2c(c1)NC(=O)C(O)=C2)cc3
InChi:	InChI=1S/C15H10FNO2/c16-12-5-3-9(4-6-12)10-1-2-11-8-14(18)15(19)17-13(11)7-10/h1-8,18H,(H,17,19)
Definition date:	2013-05-03
Last modified:	2013-05-24
Release date:	2013-05-29
Identifier:	7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one

Q3C

Q3C
Name:	quinoline-3-carboxylic acid
Formula:	C10 H7 N O2
SMILES:	O=C(O)c1cc2ccccc2nc1
InChi:	InChI=1S/C10H7NO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,(H,12,13)
Definition date:	2013-05-10
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	quinoline-3-carboxylic acid

1M1

1M1
Name:	(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
Formula:	C19 H14 N4
SMILES:	n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5
InChi:	InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1
Definition date:	2013-03-26
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline

MT8

MT8
Name:	(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
Formula:	C13 H15 N O2
SMILES:	O=C3N2c1c(cccc1C(O)(CC2)C)CC3
InChi:	InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1
Definition date:	2013-02-05
Last modified:	2013-05-17
Release date:	2013-05-22
Identifier:	(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

6KJ

6KJ
Name:	(5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
Formula:	C10 H20 N4 O3
SMILES:	O=C(O)C(N)CC/C=N/C(=[N@H])NOC(C)(C)C
InChi:	InChI=1S/C10H20N4O3/c1-10(2,3)17-14-9(12)13-6-4-5-7(11)8(15)16/h6-7H,4-5,11H2,1-3H3,(H2,12,14)(H,15,16)/b13-6+/t7-/m0/s1
Definition date:	2012-09-04
Last modified:	2013-05-10
Release date:	2013-05-15
Identifier:	(5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline

4KJ

4KJ
Name:	(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline
Formula:	C8 H16 N4 O3
SMILES:	O=C(O)C(N)CC/C=N/C(=[N@H])N(OC)C
InChi:	InChI=1S/C8H16N4O3/c1-12(15-2)8(10)11-5-3-4-6(9)7(13)14/h5-6,10H,3-4,9H2,1-2H3,(H,13,14)/b10-8-,11-5+/t6-/m0/s1
Definition date:	2012-07-13
Last modified:	2013-05-10
Release date:	2013-05-15
Identifier:	(5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norvaline

REQ

REQ
Name:	(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)
Formula:	C17 H12 N2 O3 Re
SMILES:	[Re]\|1(\|[C-]#[O+])(\|[C-]#[O+])(\|[C-]#[O+])\|n2ccc(C)c3ccc4c(C)ccn\|1c4c23
InChi:	InChI=1S/C14H12N2.3CO.Re/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13
Definition date:	2008-10-14
Last modified:	2013-05-03

34I

34I
Name:	N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Formula:	C18 H14 N6 O2 S
SMILES:	N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
InChi:	InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
Definition date:	2011-05-31
Last modified:	2013-05-03
Release date:	2013-05-08
Identifier:	N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

19V

19V
Name:	4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
Formula:	C33 H45 N7 O2
SMILES:	O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7
InChi:	InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33-
Definition date:	2012-11-12
Last modified:	2013-05-03
Release date:	2013-05-08
Identifier:	4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide

0SR

0SR
Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea
Formula:	C22 H33 N5 O2
SMILES:	O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCCN3CCOCC3
InChi:	InChI=1S/C22H33N5O2/c1-17-6-8-18(9-7-17)27-20(16-19(25-27)22(2,3)4)24-21(28)23-10-5-11-26-12-14-29-15-13-26/h6-9,16H,5,10-15H2,1-4H3,(H2,23,24,28)
Definition date:	2012-05-24
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea

0ST

0ST
Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea
Formula:	C21 H31 N5 O2
SMILES:	O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
InChi:	InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
Definition date:	2012-05-24
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea

0SW

0SW
Name:	N-(2-phenylethyl)quinazolin-4-amine
Formula:	C16 H15 N3
SMILES:	n2c1c(cccc1)c(nc2)NCCc3ccccc3
InChi:	InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)
Definition date:	2012-05-24
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	N-(2-phenylethyl)quinazolin-4-amine

LF0

LF0
Name:	(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
Formula:	C25 H27 N O4
SMILES:	O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
InChi:	InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1
Definition date:	2012-12-21
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid

LF2

LF2
Name:	(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
Formula:	C22 H21 Br Cl N O3
SMILES:	O=C(O)C(OC(C)(C)C)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
InChi:	InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
Definition date:	2012-09-06
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid

1MY

1MY
Name:	{(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
Formula:	C22 H23 Cl2 N O5
SMILES:	Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CO)CC(=O)O
InChi:	InChI=1S/C22H23Cl2NO5/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)21(14-4-3-5-16(24)10-14)30-18(22(25)29)11-19(27)28/h3-10,17-18,20-21,26H,2,11-12H2,1H3,(H,27,28)/t17-,18-,20+,21-/m0/s1
Definition date:	2013-04-02
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	{(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid

1LW

1LW
Name:	5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
Formula:	C11 H12 N2 S
SMILES:	n1c3c(c(c2c1scc2)N)CCCC3
InChi:	InChI=1S/C11H12N2S/c12-10-7-3-1-2-4-9(7)13-11-8(10)5-6-14-11/h5-6H,1-4H2,(H2,12,13)
Definition date:	2013-03-24
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine

1MN

1MN
Name:	(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
Formula:	C24 H21 Br2 N O2
SMILES:	Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4
InChi:	InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
Definition date:	2013-04-02
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

1MO

1MO
Name:	(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
Formula:	C24 H21 Cl2 N O2
SMILES:	Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C)Cc4ccccc4
InChi:	InChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
Definition date:	2013-04-02
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one

1MQ

1MQ
Name:	(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
Formula:	C28 H24 Cl2 F N O4
SMILES:	Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
InChi:	InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1
Definition date:	2013-04-02
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid

FZ1

FZ1
Name:	4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
Formula:	C24 H23 N5 O
SMILES:	n1c(nc4c(c1N3CCN(c2ccc(OC)cc2)CC3)cccc4)c5ncccc5
InChi:	InChI=1S/C24H23N5O/c1-30-19-11-9-18(10-12-19)28-14-16-29(17-15-28)24-20-6-2-3-7-21(20)26-23(27-24)22-8-4-5-13-25-22/h2-13H,14-17H2,1H3
Definition date:	2013-02-11
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline

Y38

Y38
Name:	N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
Formula:	C26 H28 N2 O5 S
SMILES:	O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
InChi:	InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
Definition date:	2012-09-25
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine

Z8Z

Z8Z
Name:	N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
Formula:	C37 H48 N6 O5 S
SMILES:	O=C(OCc1ocnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
InChi:	InChI=1S/C37H48N6O5S/c1-25(2)33(42-36(45)43(5)21-31-23-49-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-48-32/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/t29-,30-,33+/m1/s1
Definition date:	2012-12-07
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide

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