Cannabis Compound Database: Showing structure for CDB005537 (2,3-Dimethylquinoline)

15591
  -OEChem-10071923153D

23 24  0     0  0  0  0  0  0999 V2000
   -0.5847   -1.3803   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.7143   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    0.6997   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.6960   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.6787   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.4020   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    1.4306    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.3787    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -1.4961    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.6881    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.7010    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    2.4903   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    2.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902    1.1844    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    2.5163   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    1.1835   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -2.4672    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -2.5662    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -1.2911    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -1.2912   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    1.2184    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -1.2615    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 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>
15591

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.14
11 -0.15
12 -0.15
13 0.15
14 0.15
18 0.15
22 0.15
23 0.15
3 -0.14
4 0.31
5 0.17
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 6 rings
6 2 4 7 9 11 12 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>
00003CE700000001

> <PUBCHEM_MMFF94_ENERGY>
34.4386

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411415120152926384
10967382 1 18266740173294431877
11132069 177 18411694353409526488
11206711 2 18409448124094525949
12032990 46 18410863195375149198
12382932 28 18341610395512424400
13380535 21 18339092505273608077
13380535 76 18340201882699842839
13897977 150 18411133619517019389
14144814 61 18410292514490806936
14325111 11 18410855468818557028
15775835 57 18335427833034249828
16945 1 18266740173378899364
17844478 74 18187939420804609907
17990270 104 18411420605152931654
193761 8 15672385802668277537
19973954 147 18410857667794222892
20201158 50 18341048514963616078
20871998 184 18201721777610566327
21501502 16 18409729564516286468
21501925 9 18337377327469691122
2334 1 18410575123344164837
23402655 69 18269541759767992237
23463225 33 18407759222731570752
23552423 10 18261112988858426094
23559900 14 18343022143664383742
2748010 2 18411419518225356645
3312278 4 18412830178822376776
369184 2 18410855455849038289
5084963 1 18271810163212645242
528886 8 18411132498435408296
53812653 166 18342452634372878408
63268167 104 18339646641901520656
6333449 129 18411979156970034693
7364860 26 18198621043372809386
8809292 202 18334301924537641706

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.95
1.84
0.61
0.22
0.04
0
0.01
0
0.55
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.445

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005537 (2,3-Dimethylquinoline)

Structure for CDB005537 (2,3-Dimethylquinoline)