Cannabis Compound Database: Showing structure for CDB005448 (2-Methoxy-3-methylpyridine)

13089810
  -OEChem-12282220583D

18 18  0     0  0  0  0  0  0999 V2000
    1.8518    0.3766   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.3112    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.9970   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.0156    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.5903   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    2.4470    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -1.6684    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.6807    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.3173   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    3.0760   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    2.7026    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.7015   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.1062    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -2.7374    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.2951   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.2940    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.2339   -0.0002 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  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  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>
13089810

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
10 0.15
14 0.15
15 0.15
2 -0.62
3 -0.14
4 0.39
5 -0.15
6 0.14
7 -0.15
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 7 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>
00C7BC1200000001

> <PUBCHEM_MMFF94_ENERGY>
26.3847

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.271

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9508694660281362797
16714656 1 18410857633402751566
16945 1 18338798888345262790
18185500 45 18336828696615357611
193761 8 17834396000894854439
21040471 1 17834113044006785572
23552423 10 17831299767307804261
241688 4 18410852187463419833
2748010 2 18339357569053680245
29004967 10 18337675346354392858
5084963 1 18129940057790396178

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
2.89
2.08
0.6
1.73
0.93
0
-0.9
0
-0.43
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.161

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005448 (2-Methoxy-3-methylpyridine)

Structure for CDB005448 (2-Methoxy-3-methylpyridine)