Cannabis Compound Database: Showing structure for CDB005375 (3-Methylpyridine)

7970
  -OEChem-03112018503D

14 14  0     0  0  0  0  0  0999 V2000
    1.1215   -1.2018    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -0.0030   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -0.0443    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.1694   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.0052    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.1507    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    0.8100   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9500   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -0.0253    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.1454    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    2.1478    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -0.0537    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
12 0.15
13 0.15
14 0.15
2 -0.14
3 -0.15
4 0.14
5 0.16
6 -0.15
7 0.16
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F2200000001

> <PUBCHEM_MMFF94_ENERGY>
15.861

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341890792420584543
20096714 4 18339361988569739976
21040471 1 18194401323318006532
23552423 10 17829059718831096142
29004967 10 18334018284918175057

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.44
1.4
0.6
1.03
0.01
0
-0.03
0
-0.33
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.689

> <PUBCHEM_SHAPE_VOLUME>
80.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005375 (3-Methylpyridine)

Structure for CDB005375 (3-Methylpyridine)