Cannabis Compound Database: Showing structure for CDB005977 (8-Methylisoquinoline)

3017364
  -OEChem-12282222113D

20 21  0     0  0  0  0  0  0999 V2000
   -2.3794   -1.0166    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -0.4493   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    0.9230   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.8487   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    1.8703   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.1055    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    1.4621    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.3007   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.3613   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -2.2913   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    0.3056    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.1898    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.9350   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    2.2043    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    2.3451   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -2.4351   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.7946    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.7951   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -2.4163   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    0.5587    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3017364

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
20 0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
002E0A9400000001

> <PUBCHEM_MMFF94_ENERGY>
33.2454

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14599720967740936620
12524768 44 18340207371356901711
12897270 3 18338236071541135021
13380535 76 18336822099545733970
16945 1 18410574006684433317
17990270 104 18410572855643825490
18185500 45 18411418397223074470
193761 8 18194401087395635012
19973954 147 18410857633545195857
20201158 50 18409162216600918991
21040471 1 17834394897098932292
21501502 16 18410293588237905545
2334 1 17689998255267799781
23402655 69 18341035364565176957
23463225 33 18334569144987050960
23552423 10 18335706043687953623
23559900 14 17045698250593064654
241688 4 17977667506980211152
2748010 2 18194117421674120356
5084963 1 17986400098879292576
528886 8 18267017439219114312
63268167 104 18410577240826501441
66348 1 18411420574760937582
7364860 26 18343300340884702146

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.43
2.19
0.61
0.9
0.29
0
0.24
0
-0.83
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.098

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005977 (8-Methylisoquinoline)

Structure for CDB005977 (8-Methylisoquinoline)