Cannabis Compound Database: Showing structure for CDB005445 (3-Methoxypyridine)

23719
  -OEChem-10012102303D

15 15  0     0  0  0  0  0  0999 V2000
   -1.8870    0.6146    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -1.3707    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.3134   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    1.3160   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.0026   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    0.9768    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.3688    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -0.4787    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    2.3617   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -1.8587   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.7415    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6858    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.0535    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.0830    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.0824   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23719

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
10 0.15
11 0.15
12 0.15
2 -0.62
3 0.08
4 -0.15
5 0.16
6 -0.15
7 0.16
8 0.28
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 6 7 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>
00005CA700000001

> <PUBCHEM_MMFF94_ENERGY>
27.3338

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341610373889732159
20096714 4 18411419552738095140
21040471 1 18266459999914494400
23552423 10 18189342264255170030
29004967 10 18408043991747776553
5084963 1 18412263943139787729

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.18
1.37
0.59
1.82
0.05
0
0.18
0
-0.4
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.071

> <PUBCHEM_SHAPE_VOLUME>
88.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005445 (3-Methoxypyridine)

Structure for CDB005445 (3-Methoxypyridine)