Cannabis Compound Database: Showing structure for CDB005680 (Methylthiopyridine)

29076
  -OEChem-12282221373D

15 15  0     0  0  0  0  0  0999 V2000
    2.1359    0.8287    0.2868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.9797    0.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    0.3442    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    1.3166   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.9037   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.4497   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.3431    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.6208   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    2.3722   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    1.6352   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.7943   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.4096    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.8371   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -1.4945    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -0.4129   -0.4383 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  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  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>
29076

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.33
10 0.15
11 0.15
12 0.15
2 -0.62
3 0.41
4 -0.15
5 -0.15
6 -0.15
7 0.16
8 0.23
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
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>
0000719400000001

> <PUBCHEM_MMFF94_ENERGY>
16.89

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18410570665300000000
12897270 3 18409728465263128182
14325111 11 18410572881540281744
16714656 1 18408041814220475805
20201158 50 18201722817124501174
20645464 45 18201140140296469280
21040471 1 18336538314013781057
23552423 10 18188209904938917334
29004967 10 16630530643617948144
369184 2 14189575213139921158
5084963 1 18412544310099384008

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.68
1.45
0.66
2.14
0.02
0
0.36
0.36
-0.24
-0.01
0.09
-0.01
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.354

> <PUBCHEM_SHAPE_VOLUME>
101.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005680 (Methylthiopyridine)

Structure for CDB005680 (Methylthiopyridine)