Cannabis Compound Database: Showing structure for CDB005597 (2,6,8-Trimethylquinoline)

75248
  -OEChem-10041903313D

26 27  0     0  0  0  0  0  0999 V2000
   -1.5013   -0.8775   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.4386   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.9369   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -1.3497   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.9295   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.8545   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.0408   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -2.8219    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.8805    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.4874    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.4228   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.6605   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -3.4123    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -3.1034    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -3.1038   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    2.1101    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.8383    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    0.1614    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.9971   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.5824   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -0.1474    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.1467   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  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
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75248

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.14
11 -0.15
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
2 0.31
20 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.17

> <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>
13

> <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>
000125F000000001

> <PUBCHEM_MMFF94_ENERGY>
36.8535

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337105640486402349
108231 29 18200876300070685424
10967382 1 18410574010937118150
11132069 177 18341608265176808504
11471102 20 18410569566115517333
13380535 21 18195537990929601217
13380535 76 18408323302124572298
14251717 144 18411695521872888991
14325111 11 18410856534086581920
14576447 43 18056742429583508919
14614273 12 18260822653385588477
14993402 34 18260553363510632420
15536298 74 18271807870080027606
15775835 57 18272936037254764337
16945 1 18410856555402948485
17990270 104 18122342376355032291
19021347 11 18409728435029811778
193761 8 17978510832256374628
19973954 147 18123189004750794281
20201158 50 18335138691778162779
20510252 161 18272653450061379256
20588541 1 18410016567216257355
20645476 183 17678192683468085150
20645477 70 18269267981272273735
21501502 16 18266457598980303281
2334 1 17690280829735026215
23402539 116 18269826661437131686
23402655 69 18341037529144349957
23463225 33 18262232223339944354
23552423 10 18192435169015582695
2748010 2 18266178331505896148
43471831 8 18335980887567839034
528886 8 18411132575728923938
53812653 166 18271522091408995032
54173680 148 18048880985568752002
7364860 26 18125721188778090414

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.16
2.24
0.61
0.63
1.09
0
-0.94
0
-0.32
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.381

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005597 (2,6,8-Trimethylquinoline)

Structure for CDB005597 (2,6,8-Trimethylquinoline)