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L0B
L0B
Name:Alpha-Lobeline
Formula:C22 H27 N O2
SMILES:O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3
InChi:InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
Definition date:2012-01-19
Last modified:2014-04-28
Identifier:2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone
M87
M87
Name:7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
Formula:C18 H18 F N3
SMILES:Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
Definition date:2013-10-08
Last modified:2014-04-28
Release date:2014-02-19
Identifier:7-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine
QMR
QMR
Name:VARENICLINE
Formula:C13 H13 N3
SMILES:n1c2cc3c(cc2ncc1)C4CNCC3C4
InChi:InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
Definition date:2012-01-19
Last modified:2014-04-28
Identifier:(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline
XBL
XBL
Name:6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
Formula:C19 H17 N5
SMILES:n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5
InChi:InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
Definition date:2014-02-12
Last modified:2014-04-25
Release date:2014-04-30
Identifier:6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl[1,2,4]triazolo[3,4-a]phthalazine
1WW
1WW
Name:{5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
Formula:C16 H13 Cl I N O4
SMILES:O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2
InChi:InChI=1S/C16H13ClINO4/c17-11-3-6-13(14(7-11)23-9-15(20)21)16(22)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,22)(H,20,21)
Definition date:2013-07-16
Last modified:2014-04-25
Release date:2014-04-30
Identifier:{5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid
2EB
2EB
Name:1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
Formula:C15 H17 Cl I N3 O2 S
SMILES:O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc2ccsc2
InChi:InChI=1S/C15H17ClIN3O2S/c16-11-6-10(14(21)13(17)7-11)8-18-3-1-4-19-15(22)20-12-2-5-23-9-12/h2,5-7,9,18,21H,1,3-4,8H2,(H2,19,20,22)
Definition date:2013-09-27
Last modified:2014-04-25
Release date:2014-04-30
Identifier:1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
2EF
2EF
Name:1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
Formula:C17 H21 Cl I N3 O2 S
SMILES:O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2
InChi:InChI=1S/C17H21ClIN3O2S/c1-2-24-16-12(8-13(18)9-15(16)19)10-20-5-3-6-21-17(23)22-14-4-7-25-11-14/h4,7-9,11,20H,2-3,5-6,10H2,1H3,(H2,21,22,23)
Definition date:2013-09-27
Last modified:2014-04-25
Release date:2014-04-30
Identifier:1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea
1O9
1O9
Name:(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
Formula:C27 H32 N4 O3 S
SMILES:O=C(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2nccs2)C(c3nccnc3)C4)CC(C)C
InChi:InChI=1S/C27H32N4O3S/c1-17(2)14-27(25(33)34)15-20(21-16-28-10-11-29-21)22(23-30-12-13-35-23)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1
Definition date:2013-04-08
Last modified:2014-04-18
Release date:2014-04-23
Identifier:(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
CG9
CG9
Name:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
Formula:C23 H21 N7 O
SMILES:n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
InChi:InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
Definition date:2014-03-19
Last modified:2014-04-18
Release date:2014-04-23
Identifier:6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
2QT
2QT
Name:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
Formula:C20 H20 F N5 O
SMILES:O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
InChi:InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)
Definition date:2014-01-09
Last modified:2014-04-18
Release date:2014-04-23
Identifier:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
2QV
2QV
Name:6-(3-chlorophenyl)quinazolin-4-amine
Formula:C14 H10 Cl N3
SMILES:Clc3cccc(c2cc1c(ncnc1N)cc2)c3
InChi:InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)
Definition date:2014-01-09
Last modified:2014-04-18
Release date:2014-04-23
Identifier:6-(3-chlorophenyl)quinazolin-4-amine
4MQ
4MQ
Name:4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE
Formula:C14 H18 N4
SMILES:n1c3c(c(nc1)N2CCCN(C)CC2)cccc3
InChi:InChI=1S/C14H18N4/c1-17-7-4-8-18(10-9-17)14-12-5-2-3-6-13(12)15-11-16-14/h2-3,5-6,11H,4,7-10H2,1H3
Definition date:2011-11-14
Last modified:2014-04-16
Release date:2012-10-19
Identifier:4-(4-methyl-1,4-diazepan-1-yl)quinazoline
S0I
S0I
Name:4-benzyl-3,4-dihydroquinoxalin-2(1H)-one
Formula:C15 H14 N2 O
SMILES:O=C2Nc1c(cccc1)N(C2)Cc3ccccc3
InChi:InChI=1S/C15H14N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)
Definition date:2013-11-07
Last modified:2014-04-11
Release date:2014-04-16
Identifier:4-benzyl-3,4-dihydroquinoxalin-2(1H)-one
S0K
S0K
Name:N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide
Formula:C15 H16 N2 O2 S
SMILES:O=C(Nc1ccccc1N2CCOCC2)c3ccsc3
InChi:InChI=1S/C15H16N2O2S/c18-15(12-5-10-20-11-12)16-13-3-1-2-4-14(13)17-6-8-19-9-7-17/h1-5,10-11H,6-9H2,(H,16,18)
Definition date:2013-11-07
Last modified:2014-04-11
Release date:2014-04-16
Identifier:N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide
2H1
2H1
Name:3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C25 H24 N6 O
SMILES:n1c(c2c(nc1)n(nc2c5cc4ccc(OCc3ccccc3)nc4c(c5)C)C(C)C)N
InChi:InChI=1S/C25H24N6O/c1-15(2)31-25-21(24(26)27-14-28-25)23(30-31)19-11-16(3)22-18(12-19)9-10-20(29-22)32-13-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)
Definition date:2013-10-18
Last modified:2014-04-11
Release date:2014-04-16
Identifier:3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
2L1
2L1
Name:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
Formula:C14 H17 N3
SMILES:n1c(c(nc1)CN3Cc2c(cccc2)CC3)C
InChi:InChI=1S/C14H17N3/c1-11-14(16-10-15-11)9-17-7-6-12-4-2-3-5-13(12)8-17/h2-5,10H,6-9H2,1H3,(H,15,16)
Definition date:2013-11-25
Last modified:2014-04-11
Release date:2014-04-16
Identifier:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
2L2
2L2
Name:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:C14 H18 N4
SMILES:n1c(c(nc1)CN3Cc2c(cccc2N)CC3)C
InChi:InChI=1S/C14H18N4/c1-10-14(17-9-16-10)8-18-6-5-11-3-2-4-13(15)12(11)7-18/h2-4,9H,5-8,15H2,1H3,(H,16,17)
Definition date:2013-11-25
Last modified:2014-04-11
Release date:2014-04-16
Identifier:2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
24W
24W
Name:1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:C9 H12 N2
SMILES:c12cccc(c1CCNC2)N
InChi:InChI=1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2
Definition date:2013-09-20
Last modified:2014-04-11
Release date:2014-04-16
Identifier:1,2,3,4-tetrahydroisoquinolin-5-amine
FGH
FGH
Name:2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:C27 H35 N3 O2
SMILES:O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C
InChi:InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
Definition date:2014-01-07
Last modified:2014-04-04
Release date:2014-04-09
Identifier:2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
2VX
2VX
Name:N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
Formula:C19 H20 F2 N4 O3 S
SMILES:O=S(=O)(Nc1ccc(F)c(c1F)N(c2ccc3N=CN(C(=O)c3c2)C)C)CCC
InChi:InChI=1S/C19H20F2N4O3S/c1-4-9-29(27,28)23-16-8-6-14(20)18(17(16)21)25(3)12-5-7-15-13(10-12)19(26)24(2)11-22-15/h5-8,10-11,23H,4,9H2,1-3H3
Definition date:2014-02-28
Last modified:2014-04-04
Release date:2014-04-09
Identifier:N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
2Q9
2Q9
Name:2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:C26 H34 N4 O2
SMILES:O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c45
InChi:InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)
Definition date:2014-01-07
Last modified:2014-04-04
Release date:2014-04-09
Identifier:2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
2QA
2QA
Name:8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:C25 H30 N2 O2
SMILES:O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC(C4)(C)C)c(c5)C
InChi:InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)
Definition date:2014-01-07
Last modified:2014-04-04
Release date:2014-04-09
Identifier:8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
2R6
2R6
Name:8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
Formula:C24 H30 N2 O2
SMILES:O=C2NCCc1cc(cc(c12)CC(C)C)n4c3c(C(=O)CC(C3)(C)C)c(c4)C
InChi:InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)
Definition date:2014-01-10
Last modified:2014-04-04
Release date:2014-04-09
Identifier:8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
YH4
YH4
Name:2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
Formula:C14 H13 N5 O2 S
SMILES:O=C(c1ccccc1C)CSc3nc2N=C(N)NC(=O)c2n3
InChi:InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
Definition date:2013-09-04
Last modified:2014-03-28
Release date:2014-04-02
Identifier:2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one
T57
T57
Name:N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
Formula:C28 H40 F N4 O14 P
SMILES:O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1
Definition date:2013-04-17
Last modified:2014-03-28
Release date:2014-04-02
Identifier:N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline

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數據於2024-07-10公開中

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