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3HV
3HV
Name:5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
Formula:C31 H21 Cl2 N3 O5 S
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6
InChi:InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)
Definition date:2014-08-20
Last modified:2014-11-14
Release date:2014-11-19
Identifier:5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
QMN
QMN
Name:ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
Formula:C27 H24 N4 O4
SMILES:O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6
InChi:InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
Definition date:2014-09-05
Last modified:2014-11-14
Release date:2014-11-19
Identifier:ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
NF1
NF1
Name:2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:C18 H16 N4 O2 S
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChi:InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3
Definition date:2013-12-04
Last modified:2014-10-31
Release date:2014-11-05
Identifier:2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
NF6
NF6
Name:6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:C20 H21 N5 O2 S
SMILES:O=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChi:InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
Definition date:2013-12-04
Last modified:2014-10-31
Release date:2014-11-05
Identifier:6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
39R
39R
Name:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
Formula:C14 H12 N4
SMILES:n2nc(c1cc(ccc1)N)nc2c3ccccc3
InChi:InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
XG1
XG1
Name:2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
Formula:C14 H16 N4
SMILES:n2c3c(c1cn(nc1c2N)CCCC)cccc3
InChi:InChI=1S/C14H16N4/c1-2-3-8-18-9-11-10-6-4-5-7-12(10)16-14(15)13(11)17-18/h4-7,9H,2-3,8H2,1H3,(H2,15,16)
Definition date:2014-05-19
Last modified:2014-10-17
Release date:2014-10-22
Identifier:2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
47W
47W
Name:1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
Formula:C24 H27 N3 O2
SMILES:O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C
InChi:InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2
Definition date:2014-05-21
Last modified:2014-10-17
Release date:2014-10-22
Identifier:1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
A82
A82
Name:2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Formula:C22 H24 N4 O4
SMILES:O=C(O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N3C=C(C=4)C)C
InChi:InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
Definition date:2014-06-30
Last modified:2014-10-17
Release date:2014-10-22
Identifier:2-({(1R)-1-[7-methyl-2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid
1TT
1TT
Name:(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
Formula:C19 H23 Cl F3 N5 O2
SMILES:FC(F)(F)C3N(C2N=C(N1C(COCC1)C)CC(=O)N2CC3)Cc4cc(Cl)cnc4
InChi:InChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18+/m1/s1
Definition date:2014-02-14
Last modified:2014-10-17
Release date:2014-10-22
Identifier:(8S,9aS)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-3,6,7,8,9,9a-hexahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
0V0
0V0
Name:(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
Formula:C21 H21 N2 O2
SMILES:O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC
InChi:InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1
Definition date:2014-05-21
Last modified:2014-10-17
Release date:2014-10-22
Identifier:(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium
3J6
3J6
Name:(3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
Formula:C15 H20 O6
SMILES:O=C4C(=CC3OC2C1(OC1)C(CC2O)(C)C3(CO)C4O)C
InChi:InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
Definition date:2014-08-22
Last modified:2014-10-17
Release date:2014-10-22
Identifier:(3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
D80
D80
Name:2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
Formula:C14 H15 N3 O
SMILES:n2c1ccccc1c3oc(nc3c2N)CCCC
InChi:InChI=1S/C14H15N3O/c1-2-3-8-11-17-12-13(18-11)9-6-4-5-7-10(9)16-14(12)15/h4-7H,2-3,8H2,1H3,(H2,15,16)
Definition date:2014-05-15
Last modified:2014-10-17
Release date:2014-10-22
Identifier:2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine
UW3
UW3
Name:5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide
Formula:C23 H27 N5 O2
SMILES:O=C(c1c(N)n(nc1c3cc4ccc(OC2CCC2)cc4nc3)C5CCCCC5)N
InChi:InChI=1S/C23H27N5O2/c24-22-20(23(25)29)21(27-28(22)16-5-2-1-3-6-16)15-11-14-9-10-18(12-19(14)26-13-15)30-17-7-4-8-17/h9-13,16-17H,1-8,24H2,(H2,25,29)
Definition date:2014-09-22
Last modified:2014-10-10
Release date:2014-10-15
Identifier:5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide
32X
32X
Name:5-aminoisoquinolin-1(4H)-one
Formula:C9 H8 N2 O
SMILES:O=C2N=CCc1c2cccc1N
InChi:InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-3,5H,4,10H2
Definition date:2014-06-02
Last modified:2014-10-10
Release date:2014-10-15
Identifier:5-aminoisoquinolin-1(4H)-one
38H
38H
Name:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
Formula:C35 H28 N8 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7
InChi:InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
Definition date:2014-07-07
Last modified:2014-10-10
Release date:2014-10-15
Identifier:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
1S8
1S8
Name:N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
Formula:C29 H24 N4 O3
SMILES:O=C(c1ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c3)Cc5ccccc5
InChi:InChI=1S/C29H24N4O3/c1-36-26-17-23-24(18-25(26)34)32-27(16-19-8-4-2-5-9-19)33-28(23)30-21-12-14-22(15-13-21)31-29(35)20-10-6-3-7-11-20/h2-15,17-18,34H,16H2,1H3,(H,31,35)(H,30,32,33)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide
1S9
1S9
Name:[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
Formula:C24 H20 N4 O5
SMILES:O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(OCC(=O)O)c3
InChi:InChI=1S/C24H20N4O5/c1-32-20-11-18-19(12-21(20)33-13-22(29)30)25-14-26-23(18)27-16-7-9-17(10-8-16)28-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30)(H,25,26,27)
Definition date:2013-05-17
Last modified:2014-10-10
Release date:2014-10-15
Identifier:[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid
2D5
2D5
Name:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
Formula:C23 H29 N7 O4 S
SMILES:O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
InChi:InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1
Definition date:2013-09-21
Last modified:2014-10-10
Release date:2014-10-15
Identifier:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
9S3
9S3
Name:1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
Formula:C30 H35 N3 O
SMILES:O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc(cc4)CN5CCCCC5)C
InChi:InChI=1S/C30H35N3O/c1-22-19-29(31-27-9-5-3-6-10-27)28-20-26(15-16-30(28)33(22)23(2)34)25-13-11-24(12-14-25)21-32-17-7-4-8-18-32/h3,5-6,9-16,20,22,29,31H,4,7-8,17-19,21H2,1-2H3/t22-,29+/m0/s1
Definition date:2014-08-31
Last modified:2014-10-03
Release date:2014-10-08
Identifier:1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
CN8
CN8
Name:(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
Formula:C22 H32 N8 O3 S
SMILES:O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3
InChi:InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1
Definition date:2014-02-04
Last modified:2014-10-03
Release date:2014-10-08
Identifier:(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
KQQ
KQQ
Name:3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
Formula:C27 H32 N8 O3 S
SMILES:O=C(N2c1cc(c(OC)cc1C(C)(C)CC2)Nc4nc(Nc3c(scc3)C(=O)N)c5ccnc5n4)CN(C)C
InChi:InChI=1S/C27H32N8O3S/c1-27(2)8-10-35(21(36)14-34(3)4)19-13-18(20(38-5)12-16(19)27)31-26-32-24-15(6-9-29-24)25(33-26)30-17-7-11-39-22(17)23(28)37/h6-7,9,11-13H,8,10,14H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33)
Definition date:2014-05-28
Last modified:2014-10-03
Release date:2014-10-08
Identifier:3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide
5QM
5QM
Name:3-(isoquinolin-7-yl)prop-2-yn-1-ol
Formula:C12 H9 N O
SMILES:OCC#Cc1cc2c(cc1)ccnc2
InChi:InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
Definition date:2014-05-20
Last modified:2014-10-03
Release date:2014-10-08
Identifier:3-(isoquinolin-7-yl)prop-2-yn-1-ol
6Z7
6Z7
Name:7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
Formula:C23 H24 N3 O3
SMILES:O=C(c2ccc(Nc1cc(O)cc(OC)c1)cc2)Nc3ccc4c(c3)C[NH2+]CC4
InChi:InChI=1S/C23H23N3O3/c1-29-22-12-20(11-21(27)13-22)25-18-5-3-16(4-6-18)23(28)26-19-7-2-15-8-9-24-14-17(15)10-19/h2-7,10-13,24-25,27H,8-9,14H2,1H3,(H,26,28)/p+1
Definition date:2014-05-13
Last modified:2014-10-03
Release date:2014-10-08
Identifier:7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
QBB
QBB
Name:4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
Formula:C16 H15 F N2 O
SMILES:Fc1ccc(cc1)C(=O)Nc2ccc3c(c2)CNCC3
InChi:InChI=1S/C16H15FN2O/c17-14-4-1-12(2-5-14)16(20)19-15-6-3-11-7-8-18-10-13(11)9-15/h1-6,9,18H,7-8,10H2,(H,19,20)
Definition date:2014-05-21
Last modified:2014-10-03
Release date:2014-10-08
Identifier:4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
RKF
RKF
Name:(11,12-difluorodipyrido[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(2+)
Formula:C38 H20 F2 N12 Ru
SMILES:c1cc2c3c4c1N=CC=[N]4[Ru+2]56([N]3=CC=N2)([N]7=C8C(=CC=C7)c9c(nc1cc(c(cc1n9)F)F)C1=CC=C[N]5=C18)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]61
InChi:InChI=1S/C18H8F2N4.2C10H6N4.Ru/c19-11-7-13-14(8-12(11)20)24-18-10-4-2-6-22-16(10)15-9(17(18)23-13)3-1-5-21-15
Definition date:2013-11-01
Last modified:2014-10-03
Release date:2014-10-08
Identifier:(11,12-difluorodipyrido[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(2+)

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數據於2024-07-10公開中

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