Cannabis Compound Database: Showing structure for CDB005542 (1,8-Dimethylisoquinoline)

14027543
  -OEChem-12282221143D

23 24  0     0  0  0  0  0  0999 V2000
    2.4329    0.1790   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.9439    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    0.8392    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    0.2741   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.4381    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.1185   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.8138   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    2.8789    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    2.8789   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    2.7578    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.6391   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.5469   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    2.7914   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    2.7914    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -1.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14027543

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.14
12 0.16
13 0.15
14 0.15
15 0.15
19 0.15
23 0.15
4 -0.14
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 5 8 12 rings
6 2 3 4 6 7 10 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>
00D60B1700000001

> <PUBCHEM_MMFF94_ENERGY>
47.2845

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122625212936290693
11206711 2 18409451349435584743
12423570 1 12073778893141240860
12524768 44 18337954618139506987
16945 1 18410855451570044615
193761 8 18410855451554350277
19973954 147 18410857650577333007
21040471 1 18122343480287974502
21501502 16 18410577275112243617
2334 1 17978229683665380551
23552423 10 18335139855355649303
23559900 14 17766844927880619838
241688 4 18122062005258406234
2748010 2 18122626320958699407
2897 32 18409168822255274116
5084963 1 18202281398594827555
528886 8 18195523916136915699
66348 1 18410855425784286693
7364860 26 18271247239387834076

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.31
2.66
0.61
0.01
0.93
0
-0.42
0
0.04
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.632

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005542 (1,8-Dimethylisoquinoline)

Structure for CDB005542 (1,8-Dimethylisoquinoline)