Cannabis Compound Database: Showing structure for CDB000525 (3-Ethyl-o-xylene)

13621
  -OEChem-10031922123D

24 24  0     0  0  0  0  0  0999 V2000
    0.8355    0.2720   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.7018   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.1055   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.3243    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    1.6232   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.0268    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -2.1507   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.0005    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.2925    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.3475    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -1.0038   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.6796   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    2.3932   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    1.3384    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.3802    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -2.8131    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -2.4394   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    3.0525    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.6345    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.5725    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.0720    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -2.0258   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.9196    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.8815    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13621

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
13 0.15
14 0.15
18 0.15
2 -0.14
3 0.14
4 -0.14
5 -0.15
6 -0.15
7 0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 1 2 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000353500000001

> <PUBCHEM_MMFF94_ENERGY>
25.7248

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341325660650111816
12423570 1 14943406629888529868
13024252 1 14635152265910195412
13380535 76 18122335788138626045
16945 1 18266184941487211157
18185500 45 17762904659376337532
193761 8 17978514126702084007
20645464 45 17917419909513160002
20871998 184 18343580750519671510
21040471 1 18050013181512333828
23552423 10 17542226108729459375
241688 4 18410858801839779585
2748010 2 18338797930715567317
369184 2 18342448210640751472
5084963 1 18059586805354170338
53812654 25 17984980654984851671

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.42
2.11
0.73
1.37
0.06
0.04
-0.75
0.68
-0.75
-0.08
0.24
-0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.515

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000525 (3-Ethyl-o-xylene)

Structure for CDB000525 (3-Ethyl-o-xylene)