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VH1
VH1
Name:2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE
Formula:C19 H13 N2 O5 S
SMILES:Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1
InChi:InChI=1S/C19H14N2O5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1
Definition date:2010-11-25
Last modified:2011-08-12
P2B
P2B
Name:3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
Formula:C19 H19 N5 O2
SMILES:n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4
InChi:InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23)
Definition date:2010-10-05
Last modified:2011-08-12
Identifier:3-[2-(morpholin-4-yl)-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
QND
QND
Name:QUINALDIC ACID
Formula:C10 H7 N O2
SMILES:O=C(O)c1nc2ccccc2cc1
InChi:InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
Definition date:1999-07-08
Last modified:2011-08-06
Identifier:quinoline-2-carboxylic acid
WDR
WDR
Name:(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
Formula:C16 H19 N3 O4
SMILES:O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C
InChi:InChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1
Definition date:2011-07-13
Last modified:2011-08-05
Identifier:(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
MZX
MZX
Name:5,8-dimethoxy-4-methylquinolin-2(1H)-one
Formula:C12 H13 N O3
SMILES:O=C2C=C(c1c(OC)ccc(OC)c1N2)C
InChi:InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)
Definition date:2010-07-01
Last modified:2011-07-29
Identifier:5,8-dimethoxy-4-methylquinolin-2(1H)-one
QDR
QDR
Name:2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
Formula:C12 H12 N6 O S
SMILES:O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C
InChi:InChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)
Definition date:2011-06-28
Last modified:2011-07-15
Identifier:2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
0H8
0H8
Name:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
Formula:C19 H35 N4 O8 P
SMILES:O=C(NC(CCCCN)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC1
InChi:InChI=1S/C19H35N4O8P/c1-12(2)17(21-14(24)8-9-16(25)26)19(28)23-11-5-6-13(23)18(27)22-15(32(29,30)31)7-3-4-10-20/h12-13,15,17H,3-11,20H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)(H2,29,30,31)/t13-,15+,17-/m0/s1
Definition date:2009-01-16
Last modified:2011-07-13
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
0PO
0PO
Name:N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide
Formula:C41 H52 N6 O4 S
SMILES:O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C(C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccccc5)C(C)C
InChi:InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
Definition date:2008-11-07
Last modified:2011-07-13
Identifier:N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
0PP
0PP
Name:(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide
Formula:C37 H51 N5 O6
SMILES:O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C
InChi:InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1
Definition date:2008-11-07
Last modified:2011-07-13
Identifier:(2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide
1ZG
1ZG
Name:N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide
Formula:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18+,20-/m0/s1
Definition date:2008-08-25
Last modified:2011-07-13
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-2-phenyl-1-phosphonoethyl]-L-prolinamide
0Z1
0Z1
Name:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
Formula:C22 H32 F3 N4 O3
SMILES:O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2
InChi:InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1
Definition date:2008-07-30
Last modified:2011-07-13
Identifier:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
0ZW
0ZW
Name:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
Formula:C21 H44 B N4 O7
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
InChi:InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1
Definition date:2008-08-18
Last modified:2011-07-13
Identifier:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
0ZX
0ZX
Name:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
Formula:C22 H45 B N4 O6
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C
InChi:InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1
Definition date:2009-02-04
Last modified:2011-07-13
Identifier:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
0ZY
0ZY
Name:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide
Formula:C19 H40 B N4 O6
SMILES:O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=O)C(NC(=O)OC(C)(C)C)C)C(C)C
InChi:InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/p+1/t13-,14-,15-/m0/s1
Definition date:2008-08-19
Last modified:2011-07-13
Identifier:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide
NFH
NFH
Name:N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide
Formula:C15 H29 N3 O4
SMILES:O=CN(O)CC(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C
InChi:InChI=1S/C15H29N3O4/c1-10(2)7-11(8-18(22)9-19)13(20)17-12(14(21)16-6)15(3,4)5/h9-12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)/t11-,12-/m1/s1
Definition date:2011-01-21
Last modified:2011-07-13
Identifier:N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide
P0H
P0H
Name:N-[(benzyloxy)carbonyl]glycyl-L-proline
Formula:C15 H18 N2 O5
SMILES:O=C(N1C(C(=O)O)CCC1)CNC(=O)OCc2ccccc2
InChi:InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1
Definition date:2010-11-12
Last modified:2011-07-13
Identifier:N-[(benzyloxy)carbonyl]glycyl-L-proline
0ED
0ED
Name:N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
Formula:C33 H47 N5 O7
SMILES:O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3
InChi:InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1
Definition date:2008-11-12
Last modified:2011-07-13
Identifier:N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
PHV
PHV
Name:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
Formula:C33 H40 N3 O8 P
SMILES:O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4
InChi:InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1
Definition date:2011-03-21
Last modified:2011-07-13
Identifier:N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
3QT
3QT
Name:6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
Formula:C20 H16 N6
SMILES:n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4cccnc4cc5
InChi:InChI=1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3
Definition date:2011-02-24
Last modified:2011-07-01
Identifier:6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
KRM
KRM
Name:4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE
Formula:C19 H19 N3 O2
SMILES:n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4
InChi:InChI=1S/C19H19N3O2/c1-2-4-16(5-3-1)24-17-8-6-15(7-9-17)18-14-19(21-20-18)22-10-12-23-13-11-22/h1-9,14H,10-13H2,(H,20,21)
Definition date:2010-10-05
Last modified:2011-06-24
Identifier:4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine
TE2
TE2
Name:3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide
Formula:C47 H61 N5 O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=CC=C3N(c2ccccc2C3(C)C)C)CCCC=4CC=C6/N(c5ccccc5C6(C)C)C
InChi:InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30-
Definition date:2010-07-05
Last modified:2011-06-17
Identifier:3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide
PQC
PQC
Name:3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide
Formula:C22 H16 N4 O2 S2
SMILES:O=S(=O)(N)c1cccc(c1)Nc2nc4c(cn2)ccc3sc(cc34)c5ccccc5
InChi:InChI=1S/C22H16N4O2S2/c23-30(27,28)17-8-4-7-16(11-17)25-22-24-13-15-9-10-19-18(21(15)26-22)12-20(29-19)14-5-2-1-3-6-14/h1-13H,(H2,23,27,28)(H,24,25,26)
Definition date:2011-05-26
Last modified:2011-06-17
Identifier:3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide
AXC
AXC
Name:5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE
Formula:C18 H14 N6 S
SMILES:Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2n1
InChi:InChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21)
Definition date:2010-12-03
Last modified:2011-06-10
Identifier:5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
M4A
M4A
Name:2-methylquinolin-4-amine
Formula:C10 H10 N2
SMILES:n1c(cc(c2ccccc12)N)C
InChi:InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)
Definition date:2011-02-07
Last modified:2011-06-10
Identifier:2-methylquinolin-4-amine
PFK
PFK
Name:6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline
Formula:C20 H17 N3 O2
SMILES:n4c3c(cc(OC)c(OCCc1nc2c(cc1)cccc2)c3)cnc4
InChi:InChI=1S/C20H17N3O2/c1-24-19-10-15-12-21-13-22-18(15)11-20(19)25-9-8-16-7-6-14-4-2-3-5-17(14)23-16/h2-7,10-13H,8-9H2,1H3
Definition date:2011-02-15
Last modified:2011-06-10
Identifier:6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline

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