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K91

K91
Name:	4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
Formula:	C15 H9 Cl2 N O2
SMILES:	Clc3cc(Oc1ccc(Cl)c2cccnc12)c(O)cc3
InChi:	InChI=1S/C15H9Cl2NO2/c16-9-3-5-12(19)14(8-9)20-13-6-4-11(17)10-2-1-7-18-15(10)13/h1-8,19H
Definition date:	2011-05-30
Last modified:	2012-02-24
Identifier:	4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol

06P

06P
Name:	D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
Formula:	C21 H27 N4 O2
SMILES:	O=C(NCc1cc[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H26N4O2/c1-24-12-9-17(10-13-24)15-23-20(26)19-8-5-11-25(19)21(27)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18-19H,5,8,11,14-15,22H2,1H3/p+1/t18-,19+/m1/s1
Definition date:	2011-03-18
Last modified:	2012-02-24
Identifier:	D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide

KM0

KM0
Name:	8-(benzyloxy)-5-chloroquinoline
Formula:	C16 H12 Cl N O
SMILES:	Clc2ccc(OCc1ccccc1)c3ncccc23
InChi:	InChI=1S/C16H12ClNO/c17-14-8-9-15(16-13(14)7-4-10-18-16)19-11-12-5-2-1-3-6-12/h1-10H,11H2
Definition date:	2010-04-30
Last modified:	2012-02-24
Identifier:	8-(benzyloxy)-5-chloroquinoline

KM1

KM1
Name:	5-chloro-8-[(3-chlorobenzyl)oxy]quinoline
Formula:	C16 H11 Cl2 N O
SMILES:	Clc1cccc(c1)COc2ccc(Cl)c3cccnc23
InChi:	InChI=1S/C16H11Cl2NO/c17-12-4-1-3-11(9-12)10-20-15-7-6-14(18)13-5-2-8-19-16(13)15/h1-9H,10H2
Definition date:	2010-04-30
Last modified:	2012-02-24
Identifier:	5-chloro-8-[(3-chlorobenzyl)oxy]quinoline

10P

10P
Name:	D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide
Formula:	C21 H27 N4 O2
SMILES:	O=C(NCc1ccc[n+](c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H26N4O2/c1-24-11-5-9-17(15-24)14-23-20(26)19-10-6-12-25(19)21(27)18(22)13-16-7-3-2-4-8-16/h2-5,7-9,11,15,18-19H,6,10,12-14,22H2,1H3/p+1/t18-,19+/m1/s1
Definition date:	2011-03-16
Last modified:	2012-02-24
Identifier:	D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide

03X

03X
Name:	N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:	C29 H25 F N4 O5
SMILES:	Fc3c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)C
InChi:	InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
Definition date:	2011-10-13
Last modified:	2012-02-17
Identifier:	N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

044

044
Name:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:	C30 H27 F N4 O5
SMILES:	Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C
InChi:	InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1
Definition date:	2011-10-14
Last modified:	2012-02-17
Identifier:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

S05

S05
Name:	3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
Formula:	C18 H22 N4 O
SMILES:	O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4
InChi:	InChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20)
Definition date:	2011-02-18
Last modified:	2012-02-17
Identifier:	3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone

XAX

XAX
Name:	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
Formula:	C10 H13 Mo N5 O8 P S3
SMILES:	O=P(O)(O)OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)(=S)(O)SC=12)N
InChi:	InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19
Definition date:	2011-06-06
Last modified:	2012-02-17
Identifier:	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum

0BR

0BR
Name:	(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol
Formula:	C20 H26 N2 O2
SMILES:	O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C
InChi:	InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19-,20+/m0/s1
Definition date:	2011-11-19
Last modified:	2012-02-10
Identifier:	(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol

R8G

R8G
Name:	2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formula:	C46 H72 N12 O4
SMILES:	O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCN(CC7)C)CCCN8CCN(C)CC8
InChi:	InChI=1S/C46H72N12O4/c1-49-17-25-53(26-18-49)11-5-9-47-37-33-35-40-39-36(44(60)57(45(61)41(37)39)15-7-13-55-29-21-51(3)22-30-55)34-38(48-10-6-12-54-27-19-50(2)20-28-54)42(40)46(62)58(43(35)59)16-8-14-56-31-23-52(4)24-32-56/h33-34,47-48H,5-32H2,1-4H3
Definition date:	2011-06-17
Last modified:	2012-02-10
Identifier:	2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

MC1

MC1
Name:	METHICILLIN ACYL-SERINE
Formula:	C20 H25 N3 O9 S
SMILES:	O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)c2c(OC)cccc2OC
InChi:	InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16+/m0/s1
Definition date:	2002-10-07
Last modified:	2012-02-07
Identifier:	(2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

0H5

0H5
Name:	6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
Formula:	C13 H13 N5 O
SMILES:	n2c(Nc1nn(cc1)C)c3cc(OC)ccc3nc2
InChi:	InChI=1S/C13H13N5O/c1-18-6-5-12(17-18)16-13-10-7-9(19-2)3-4-11(10)14-8-15-13/h3-8H,1-2H3,(H,14,15,16,17)
Definition date:	2012-01-17
Last modified:	2012-02-03
Identifier:	6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

09M

09M
Name:	(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C17 H18 N3 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cccc2)N(O)C3=O)C
InChi:	InChI=1S/C17H18N3O7P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14-6-11-4-2-3-5-15(11)20(23)17(14)22/h2-7,19,21,23H,8-9H2,1H3,(H2,24,25,26)
Definition date:	2011-11-03
Last modified:	2012-01-27
Identifier:	(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

TNP

TNP
Name:	3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
Formula:	C17 H19 N2
SMILES:	n2cc(cc3c(c(c1cc(c[n+](c1c23)C)C)C)C)C
InChi:	InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
Definition date:	1999-07-08
Last modified:	2012-01-25
Identifier:	1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

0CV

0CV
Name:	6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
Formula:	C17 H21 N5 O
SMILES:	n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
InChi:	InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
Definition date:	2011-12-09
Last modified:	2012-01-20
Identifier:	6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline

6ME

6ME
Name:	(6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
Formula:	C9 H14 N4
SMILES:	n1c2c(c(nc1N)N)CC(CC2)C
InChi:	InChI=1S/C9H14N4/c1-5-2-3-7-6(4-5)8(10)13-9(11)12-7/h5H,2-4H2,1H3,(H4,10,11,12,13)/t5-/m0/s1
Definition date:	2011-04-07
Last modified:	2012-01-20
Identifier:	(6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

01J

01J
Name:	N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
Formula:	C20 H24 N2 O4
SMILES:	O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1
Definition date:	2011-02-22
Last modified:	2012-01-13
Identifier:	N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine

Q24

Q24
Name:	quinazoline-2,4-diamine
Formula:	C8 H8 N4
SMILES:	n2c1c(cccc1)c(nc2N)N
InChi:	InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)
Definition date:	2011-04-07
Last modified:	2012-01-13
Identifier:	quinazoline-2,4-diamine

UXH

UXH
Name:	6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
Formula:	C12 H10 Cl N5 O2
SMILES:	Clc3c(c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N)N
InChi:	InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)
Definition date:	2012-01-09
Last modified:	2012-01-13
Identifier:	6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide

TUC

TUC
Name:	(isoquinolin-5-yloxy)acetic acid
Formula:	C11 H9 N O3
SMILES:	O=C(O)COc1cccc2c1ccnc2
InChi:	InChI=1S/C11H9NO3/c13-11(14)7-15-10-3-1-2-8-6-12-5-4-9(8)10/h1-6H,7H2,(H,13,14)
Definition date:	2010-11-11
Last modified:	2012-01-13
Identifier:	(isoquinolin-5-yloxy)acetic acid

7ME

7ME
Name:	(7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
Formula:	C9 H14 N4
SMILES:	n1c2c(c(nc1N)N)CCC(C2)C
InChi:	InChI=1S/C9H14N4/c1-5-2-3-6-7(4-5)12-9(11)13-8(6)10/h5H,2-4H2,1H3,(H4,10,11,12,13)/t5-/m0/s1
Definition date:	2011-04-07
Last modified:	2012-01-13
Identifier:	(7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

465

465
Name:	8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
Formula:	C13 H10 Cl N5 O2
SMILES:	Clc3c(N=C)c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N
InChi:	InChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)
Definition date:	2012-01-09
Last modified:	2012-01-13
Identifier:	8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide

GKL

GKL
Name:	N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine
Formula:	C12 H26 N2 O3
SMILES:	O=C(O)C(NCC(O)C(N)CC(C)C)C(C)C
InChi:	InChI=1S/C12H26N2O3/c1-7(2)5-9(13)10(15)6-14-11(8(3)4)12(16)17/h7-11,14-15H,5-6,13H2,1-4H3,(H,16,17)/t9-,10-,11-/m0/s1
Definition date:	2010-09-28
Last modified:	2012-01-13
Identifier:	N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine

X98

X98
Name:	1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
Formula:	C26 H28 N4 O3
SMILES:	O=C(N1CCCC1)C5N(C(=O)CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5
InChi:	InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1
Definition date:	2008-10-15
Last modified:	2012-01-11
Identifier:	1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one

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