Cannabis Compound Database: Showing structure for CDB006136 (4-Methyl-2-vinylpyridine)

11205741
  -OEChem-12282223193D

18 18  0     0  0  0  0  0  0999 V2000
    0.7676    1.1223    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.3692   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.0139    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.2295    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.0204   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.1644   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.7136    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -0.8571    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.2223   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -2.0984    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.5558   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -2.0924    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.6078    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -1.4154   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    2.7985   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -1.9447    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -0.7975   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    0.8586   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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>
11205741

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.15
11 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
3 -0.15
4 0.34
5 -0.15
6 0.14
7 0.16
8 -0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 1 2 3 4 5 7 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>
00AAFC6D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.2537

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757204627731890
12897270 3 18411418371754035630
14128692 85 18339083794974410869
14325111 11 18338517443860604098
16945 1 18266740181889810121
193761 8 17402050492338526246
20871998 184 18202001006034466607
20871998 22 18270696323727405311
21040471 1 17834394523162470944
23552423 10 18116439141712850926
241688 4 18409165519583880681
2748010 2 18339071687609621277
29004967 10 18341896298552944250
369184 2 18188770539831087170
5084963 1 18272651268080394331

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.03
1.55
0.61
1.75
0.48
0
-1.39
-0.01
-0.6
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.215

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006136 (4-Methyl-2-vinylpyridine)

Structure for CDB006136 (4-Methyl-2-vinylpyridine)