Cannabis Compound Database: Showing structure for CDB005449 (4-Methoxy-2-methylpyridine)

4737758
  -OEChem-12282220583D

18 18  0     0  0  0  0  0  0999 V2000
   -2.0390   -0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.0022    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.3458    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.2903   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -1.0339    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.0988   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -1.1117   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -0.0920    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -2.1186    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    1.7551   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.7453    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.7411   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.4367    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    2.7714   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -0.7571    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    0.5157   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    0.5160    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4737758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
10 0.15
11 0.15
15 0.15
2 -0.62
3 0.17
4 0.08
5 -0.15
6 -0.15
7 0.14
8 0.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00484ADE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5031

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340472392556442762
14128692 85 18412547621519045838
16945 1 18410575076083713319
20871998 22 18199196100374853670
21040471 1 17906171015885855968
23552423 10 18260832630488803414
241688 4 18337110047238710952
2748010 2 18410285891762318140
29004967 10 18335422412706206265
5084963 1 18272651225141238394

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.82
1.53
0.6
1.2
0.51
0
-1.36
0
-0.36
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.841

> <PUBCHEM_SHAPE_VOLUME>
101.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005449 (4-Methoxy-2-methylpyridine)

Structure for CDB005449 (4-Methoxy-2-methylpyridine)