Cannabis Compound Database: Showing structure for CDB005663 (3,3-Dimethylcyclobutanecarbonitrile)

40897
  -OEChem-12282221353D

19 19  0     0  0  0  0  0  0999 V2000
    3.1976    0.3033   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    0.0657   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.0721   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.0897    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.5601    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -1.1923    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    1.2988   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -0.0773    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.0729   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.5423   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -0.5101    1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.0956    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.6569    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -1.2392   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -2.1070    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -1.2293    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.3198   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    1.3296    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    2.2204   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40897

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
5 0.18
8 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 6 7 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00009FC100000001

> <PUBCHEM_MMFF94_ENERGY>
16.8488

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130497651692941090
14390081 3 18341890771025077256
15310529 11 18273492381822823542
16714656 1 15769776857627476676
20653085 51 18338813216546313192
21040471 1 18194682570998969673
21293036 1 16200136695186491357
23552423 10 18335423409270974742
29004967 10 16988851595900421274
369184 2 18408039602396682010
5084963 1 18059578035146879672

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.67
1.06
0.9
2.33
0.02
0
0.4
0
-0.79
0
-0.06
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.718

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005663 (3,3-Dimethylcyclobutanecarbonitrile)

Structure for CDB005663 (3,3-Dimethylcyclobutanecarbonitrile)