Cannabis Compound Database: Showing structure for CDB005519 (Pyridin-3-ylmethanediamine)

20437977
  -OEChem-12282221123D

18 18  0     0  0  0  0  0  0999 V2000
   -2.4135    0.1417   -1.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.1437    1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.0881    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.4023    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.1697    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.1193   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.2301    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.3059   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.1795    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -1.4810    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    1.9899   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -2.2603    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -0.0751   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.3362   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -0.2178    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.1565    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    2.3015   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.2710    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20437977

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.99
11 0.15
12 0.15
13 0.36
14 0.36
15 0.36
16 0.36
17 0.15
18 0.15
2 -0.99
3 -0.62
4 0.68
5 -0.14
6 -0.15
7 0.16
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
6 3 5 6 7 8 9 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>
0137DBD900000001

> <PUBCHEM_MMFF94_ENERGY>
17.6081

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17023190482449904745
16945 1 18410573989757654788
18185500 45 18273493485386695514
21040471 1 18194682807259094208
29004967 10 18260271840972490896
5084963 1 18190739932496660643

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
3.47
1.26
0.85
0.9
0
0
-0.12
0
-0.62
0
0.62
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.172

> <PUBCHEM_SHAPE_VOLUME>
97.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005519 (Pyridin-3-ylmethanediamine)

Structure for CDB005519 (Pyridin-3-ylmethanediamine)