Cannabis Compound Database: Showing structure for CDB006002 (1-Ethylpyrazine)

90886126
  -OEChem-12282222153D

16 16  0     0  0  0  0  0  0999 V2000
    0.5818   -0.0240    0.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.1163   -0.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -0.0050    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.0512   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    1.1639    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -1.2097    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.1051   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.9653   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    0.8585    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -0.8969    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -0.8174   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.9509   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    0.0635   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.0873    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -2.1650    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    2.0061   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90886126

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
15 0.15
16 0.15
2 -0.47
3 0.37
5 -0.05
6 0.01
7 0.02
8 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 acceptor
6 1 2 5 6 7 8 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>
056ACFEE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.3997

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411704304969979724
16714656 1 18411139142723343887
20645464 45 17917131880194822866
21040471 1 18195236733185630849
23552423 10 18188770518319795178
29004967 10 16200148807205041842
369184 2 18412819192411889754
5084963 1 17895467034166475146

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.22
1.26
0.74
1.73
0.02
-0.03
0.08
-0.61
-0.49
0.03
0.28
0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.54

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006002 (1-Ethylpyrazine)

Structure for CDB006002 (1-Ethylpyrazine)