Cannabis Compound Database: Showing structure for CDB005987 (1,4-Dimethylisoquinoline)

321436
  -OEChem-12282222123D

23 24  0     0  0  0  0  0  0999 V2000
    2.2236   -0.6697    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    0.7056    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.7043    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.4047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -1.3266    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    1.3672   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -1.4243    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.6789    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    2.8957   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    0.6415   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -0.7511    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -2.8175   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    2.4520   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -2.5107    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    3.2504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    3.3053   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    3.3068    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169    1.1641   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -3.2433   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -3.1218   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -3.2476    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -1.3131    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  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  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  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 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
321436

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 0.14
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 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 8 rings
6 2 3 6 7 10 11 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>
0004E79C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2312

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338796835350876031
10967382 1 18338517443454415719
11471102 20 18410289220815341341
12423570 1 15248801125816433556
12524768 44 18126567812599505271
13380535 76 17836642294613408644
16945 1 18410573993968206565
17990270 104 18410292484568707443
193761 8 18410856538444566917
20871998 184 16542156601950808332
21040471 1 17834395996457540292
22802520 49 17189566559172925796
2334 1 17906171003190624293
23463225 33 18335133164308246682
23552423 10 18410292544840479535
23559900 14 17837509792873701348
241688 4 17978230452453970905
2748010 2 18122904226954711181
2897 32 18338236067246174181
5084963 1 18059018426535609321
528886 8 18339074994560041130
63268167 104 18338238150505766401
66348 1 18267867172728726529
7364860 26 18342176673917598852

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.27
2.88
0.61
1.36
0.25
0
-0.26
0
-1.36
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.828

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005987 (1,4-Dimethylisoquinoline)

Structure for CDB005987 (1,4-Dimethylisoquinoline)