Cannabis Compound Database: Showing structure for CDB005984 (8-Ethylisoquinoline)

23240847
  -OEChem-12282222123D

23 24  0     0  0  0  0  0  0999 V2000
    2.0312    1.7081   -0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.0743   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.2482   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.2287   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.8714    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.1999   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -2.1473    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.3083    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    1.8315    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.5000   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -0.6774    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.6135    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    1.9996   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    0.8866   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.3455   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -3.0268    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -3.3000    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    1.0876    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    2.6563    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    2.2231    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    2.4207   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.5093    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    0.8042    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23240847

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 -0.15
12 0.16
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
4 0.14
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 3 5 10 11 12 rings
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0162A08F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.8331

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17188125137872379759
10967382 1 18194117417368577453
11206711 2 18264767842755326790
12423570 1 11542114916197370322
13380535 21 18337404767825769606
13380535 76 18410848846100299511
16945 1 18194119848531232462
193761 8 18410009931476350503
19973954 147 18265895937564420076
20510252 161 18198060493704460408
21040471 1 18409727374309812406
21501502 16 18409447024688470790
2334 1 18409445920686599438
23552423 10 17826506966374205094
23559900 14 18342465799528984614
241688 4 16681753260892558259
2748010 2 18409729547473794894
5084963 1 18200875196311348442
528886 8 18338228267696308496
63268167 104 18124026828427157049
81228 2 18120372313663777363

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.7
2.51
0.71
0.05
0.77
-0.04
-1.84
-0.38
-0.56
-0.14
-0.21
-0.11
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.2

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005984 (8-Ethylisoquinoline)

Structure for CDB005984 (8-Ethylisoquinoline)