Cannabis Compound Database: Showing structure for CDB005489 (2-(Aminomethyl)pyrazine)

266781
  -OEChem-12282221053D

15 15  0     0  0  0  0  0  0999 V2000
    0.0684   -1.2083   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    0.0564    0.6889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    1.1804    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    0.0274   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.0015   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    1.1717   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -1.1996    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.0264    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    0.8926   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.8594   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    2.1467   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    0.8809    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.7528    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -2.1688    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.0204    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
266781

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
11 0.15
12 0.36
13 0.36
14 0.15
15 0.15
2 -0.99
3 -0.62
4 0.41
5 0.17
6 0.16
7 0.16
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
6 1 3 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>
0004121D00000002

> <PUBCHEM_MMFF94_ENERGY>
16.9055

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18340481282975110998
21040471 1 18267017456609966988
23552423 10 17828489072375336694
29004967 10 18260547796826561833

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
3.09
1.27
0.7
1.52
0.02
-0.01
-0.06
-0.5
-0.53
0.02
0.22
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.454

> <PUBCHEM_SHAPE_VOLUME>
86.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005489 (2-(Aminomethyl)pyrazine)

Structure for CDB005489 (2-(Aminomethyl)pyrazine)