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HQ2
HQ2
Name:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
Formula:C14 H15 N3 O3
SMILES:O=C(O)c2c1cc(cnc1c(O)cc2)N3CCNCC3
InChi:InChI=1S/C14H15N3O3/c18-12-2-1-10(14(19)20)11-7-9(8-16-13(11)12)17-5-3-15-4-6-17/h1-2,7-8,15,18H,3-6H2,(H,19,20)
Definition date:2011-05-11
Last modified:2012-05-04
Identifier:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
734
734
Name:5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
Formula:C19 H14 Cl N3 O2
SMILES:Clc1cc(c(O)c2ncccc12)C(Nc3ncccc3)c4occc4
InChi:InChI=1S/C19H14ClN3O2/c20-14-11-13(19(24)18-12(14)5-3-9-22-18)17(15-6-4-10-25-15)23-16-7-1-2-8-21-16/h1-11,17,24H,(H,21,23)/t17-/m1/s1
Definition date:2010-07-15
Last modified:2012-05-04
Identifier:5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
06V
06V
Name:6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C21 H27 N5 O2
SMILES:n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC
InChi:InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1
Definition date:2011-05-03
Last modified:2012-05-04
Identifier:6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
BLF
BLF
Name:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
Formula:C31 H29 Cl2 N5 O2
SMILES:Clc1ccc(cc1)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl)cc4nc5C(=O)NCCN6CCOCC6
InChi:InChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)
Definition date:2012-02-01
Last modified:2012-04-27
Identifier:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
S00
S00
Name:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C29 H39 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
InChi:InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
S04
S04
Name:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:C29 H39 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
InChi:InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
Definition date:2011-04-26
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
S28
S28
Name:N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C22 H27 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
InChi:InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
S29
S29
Name:N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C23 H29 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
InChi:InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
S54
S54
Name:N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C25 H33 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
InChi:InChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
TQ2
TQ2
Name:(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
Formula:C24 H27 N O3
SMILES:O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C
InChi:InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1
Definition date:2012-03-08
Last modified:2012-04-20
Identifier:(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
TQX
TQX
Name:(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
Formula:C26 H28 F N O4
SMILES:O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C
InChi:InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1
Definition date:2012-03-09
Last modified:2012-04-20
Identifier:(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
0NN
0NN
Name:1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
Formula:C27 H35 N3 O2
SMILES:O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
InChi:InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
Definition date:2012-03-22
Last modified:2012-04-20
Identifier:1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
HRD
HRD
Name:2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C11 H12 N6 O
SMILES:O=C2c3cc1nc(nc1cc3N=C(NC)N2)NC
InChi:InChI=1S/C11H12N6O/c1-12-10-15-7-3-5-6(4-8(7)16-10)14-11(13-2)17-9(5)18/h3-4H,1-2H3,(H2,12,15,16)(H2,13,14,17,18)
Definition date:2011-05-04
Last modified:2012-04-20
Identifier:2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
M31
M31
Name:N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:C22 H27 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
InChi:InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
M32
M32
Name:N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:C23 H29 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
InChi:InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
M41
M41
Name:N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:C25 H33 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
InChi:InChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
0NS
0NS
Name:2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
Formula:C16 H17 N3 O4 S
SMILES:O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2)C
InChi:InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
Definition date:2012-03-26
Last modified:2012-04-13
Identifier:2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
S25
S25
Name:N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
Formula:C20 H23 N7 O2 S
SMILES:O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4
InChi:InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
Definition date:2011-10-03
Last modified:2012-04-06
Identifier:N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
LK0
LK0
Name:methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phenyl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Formula:C39 H53 N5 O7
SMILES:O=C(OC)NC(C(=O)NC(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2cccnc2)cc3)C(C)(C)C
InChi:InChI=1S/C39H53N5O7/c1-38(2,3)32(43-36(48)50-7)34(46)41-29(21-25-13-10-9-11-14-25)23-31(45)30(42-35(47)33(39(4,5)6)44-37(49)51-8)22-26-16-18-27(19-17-26)28-15-12-20-40-24-28/h9-20,24,29-33,45H,21-23H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t29-,30-,31-,32+,33+/m0/s1
Definition date:2011-06-03
Last modified:2012-04-06
Identifier:methyl {(5S,8S,10S,11S,14S)-8-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-[4-(pyridin-3-yl)benzyl]-2-oxa-4,7,12-triazahexadecan-14-yl}carbamate (non-preferred name)
07S
07S
Name:1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
Formula:C23 H27 N7 O2 S
SMILES:O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
InChi:InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
Definition date:2011-10-03
Last modified:2012-04-06
Identifier:1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
Q17
Q17
Name:2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
Formula:C17 H18 N4 O
SMILES:n2c1c(cccc1)c(nc2c3ccccc3O)NCCCN
InChi:InChI=1S/C17H18N4O/c18-10-5-11-19-16-12-6-1-3-8-14(12)20-17(21-16)13-7-2-4-9-15(13)22/h1-4,6-9,22H,5,10-11,18H2,(H,19,20,21)
Definition date:2011-09-22
Last modified:2012-04-06
Identifier:2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
0FZ
0FZ
Name:4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
Formula:C16 H16 N2 O3 S
SMILES:O=S(=O)(N)c3ccc(C1=NCCc2cc(OC)ccc12)cc3
InChi:InChI=1S/C16H16N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10H,8-9H2,1H3,(H2,17,19,20)
Definition date:2012-01-05
Last modified:2012-03-30
Identifier:4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
0N6
0N6
Name:(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:C23 H26 N4 O3 S
SMILES:O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4
InChi:InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1
Definition date:2012-03-15
Last modified:2012-03-23
Identifier:N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
0FK
0FK
Name:8-hydroxyquinoline-2-carboxamide
Formula:C10 H8 N2 O2
SMILES:O=C(c1nc2c(O)cccc2cc1)N
InChi:InChI=1S/C10H8N2O2/c11-10(14)7-5-4-6-2-1-3-8(13)9(6)12-7/h1-5,13H,(H2,11,14)
Definition date:2012-01-04
Last modified:2012-03-16
Identifier:8-hydroxyquinoline-2-carboxamide
0J0
0J0
Name:(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
Formula:C22 H28 N5 O2
SMILES:O=C5N(c1ccccc1C(OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C
InChi:InChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+
Definition date:2012-01-19
Last modified:2012-03-16
Identifier:(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane

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數據於2024-07-10公開中

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