Cannabis Compound Database: Showing structure for CDB005588 (2-Methylpyrrolopyrazine)

53677348
  -OEChem-12282221223D

17 18  0     0  0  0  0  0  0999 V2000
    2.0486    0.8657   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.1594    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    1.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -0.6735    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.1967    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.3622   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    1.1578    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -0.6501   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.4034    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.7573   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -0.4328   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.9014    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -0.2822   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -1.7432    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -0.2813    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53677348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.14
11 0.15
12 0.27
13 0.15
14 0.15
2 -0.57
3 -0.57
4 0.26
5 0.11
6 -0.15
7 0.17
8 -0.3
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
3 1 3 5 cation
5 1 4 5 6 8 rings
6 2 3 4 5 7 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>
3

> <PUBCHEM_CONFORMER_ID>
03330D2400000001

> <PUBCHEM_MMFF94_ENERGY>
17.2367

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127052437878689
12032990 46 18410301314916135311
12897270 3 18409729551631436687
14325111 11 18410855443022275553
16945 1 18410575114754230246
18185500 45 18339641247353966422
20201158 50 18335137605014527171
21040471 1 17834113039796266272
23402655 69 18267565933304745477
23552423 10 18188778232033339086
241688 4 18264209114744350616
2748010 2 18339078164256500597
29004967 10 18335706065183869731
369184 2 18410570652267392019
5084963 1 18272088262329295426

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.82
1.49
0.59
0.93
0.24
0
-0.86
0
0.01
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.995

> <PUBCHEM_SHAPE_VOLUME>
103.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005588 (2-Methylpyrrolopyrazine)

Structure for CDB005588 (2-Methylpyrrolopyrazine)