Cannabis Compound Database: Showing structure for CDB000509 (2-Isopropenyl-3-methylpyrazine)

583834
  -OEChem-12282220163D

20 20  0     0  0  0  0  0  0999 V2000
    0.3845   -1.4415   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    0.9592    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -0.2397   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    0.9396    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.2682   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    2.2682   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.2736    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.4219    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -0.2427    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.2794   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    2.3931   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    2.3898    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    3.0789    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.1603    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.6138    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -0.2840    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227   -2.3873    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -0.2278    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.2963   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -0.2726   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
583834

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 -0.3
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
3 0.34
4 0.17
5 -0.17
6 0.14
7 0.14
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 8 9 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>
0008E89A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.195

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17771914835080617139
16945 1 18410854360927822338
18185500 45 18272082829195665927
21040471 1 18050285066090660588
23552423 10 18117562825437473022
2748010 2 18123747548363169206
29004967 10 18334299768321283474
5084963 1 18127966623381281463
63268167 104 18342731966049956377

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.36
1.72
0.92
0.36
0.83
0.01
-0.8
-0.16
-0.47
0
0.76
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.014

> <PUBCHEM_SHAPE_VOLUME>
112.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000509 (2-Isopropenyl-3-methylpyrazine)

Structure for CDB000509 (2-Isopropenyl-3-methylpyrazine)