Cannabis Compound Database: Showing structure for CDB005550 (2-Methyl-1,7-naphthyridine)

12341010
  -OEChem-12282221153D

19 20  0     0  0  0  0  0  0999 V2000
   -1.0495   -1.0984    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -1.0111   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.1502   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.2525    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4261   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    2.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    1.8189   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.3137    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -2.5068   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.4922    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.4922   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -1.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12341010

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.62
4 0.31
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 3 4 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BC4F1200000001

> <PUBCHEM_MMFF94_ENERGY>
30.3988

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127043821635273
11206711 2 18335703797478203909
11471102 20 18410288134083107453
12032990 46 18410581699007952619
12897270 3 18409729560242470261
12932764 1 17346589785708516077
14128692 85 18412268311195315820
14325111 11 18410856551076495073
16945 1 18410575123365348292
17844478 74 18113626694185033817
193761 8 17834394523373324615
19973954 147 18339362955027227764
20201158 50 18335419084233373155
21040471 1 18410855490551732932
21501502 16 18338238158863676728
23402655 69 18267848516377743725
23463225 33 18408886226255117380
23552423 10 18261115136310393094
23559900 14 17406273227772134022
241688 4 18263363598871510864
2748010 2 18338796697869757021
369184 2 18412824659757674817
5084963 1 18342175557252592768
528886 8 18339637957472321290

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.34
1.66
0.6
1.12
0.19
0
-0.87
0
-0.09
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.558

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005550 (2-Methyl-1,7-naphthyridine)

Structure for CDB005550 (2-Methyl-1,7-naphthyridine)