Cannabis Compound Database: Showing structure for CDB006050 (N-(a-picolidene)-n-propylamine)

20300147
  -OEChem-12282222253D

22 22  0     0  0  0  0  0  0999 V2000
   -1.9783    0.9403   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.2628   -0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -0.1912    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -0.2266    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -0.2717   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.9268    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -1.4444    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.2633    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.4713   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -0.2622   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    0.6982    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -1.0358    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.5643   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -1.1919   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -2.3790    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    2.3252   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    3.0557   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    2.4790    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -2.4089   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.2288   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.6021    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.2632   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20300147

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
9
7
6
1
8
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
15 0.15
19 0.15
2 -0.99
20 0.15
21 0.36
22 0.36
3 0.14
4 -0.14
5 0.27
6 0.17
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 1 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0135C17300000002

> <PUBCHEM_MMFF94_ENERGY>
18.0261

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18262782030703970309
12716758 59 18268711610828746482
12897270 3 18412263922007803622
13024252 1 17458351831389376355
14128692 85 18338800146802335653
14911166 2 18337379505271233487
161256 15 17903639923260417995
16945 1 18336533984908143419
20201158 50 18131071519790929862
20653085 51 16298391266231690950
21040471 1 18122331394381833545
23402539 116 18341320111747531366
23552423 10 18044090382966733717
23559900 14 18342171125885540834
2748010 2 18047739688272263703
29004967 10 16559030489006095754

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.12
1.77
0.72
3.32
0.81
0.02
-1.1
-0.81
-0.62
0.08
0.12
-0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.724

> <PUBCHEM_SHAPE_VOLUME>
113.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006050 (N-(a-picolidene)-n-propylamine)

Structure for CDB006050 (N-(a-picolidene)-n-propylamine)