Cannabis Compound Database: Showing structure for CDB005518 (Pyridin-2-ylmethanediamine)

642821
  -OEChem-12282221113D

18 18  0     0  0  0  0  0  0999 V2000
    2.3747   -0.1432   -1.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.1458    1.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -1.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.4081    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.1895    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    1.2851    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0475    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.2601    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.2865   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.4838    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    2.3034    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.0602   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    0.3389   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.2433    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -1.1525    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.8794    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -0.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -2.3240   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  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>
642821

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.99
11 0.15
12 0.36
13 0.36
14 0.36
15 0.36
16 0.15
17 0.15
18 0.15
2 -0.99
3 -0.62
4 0.68
5 0.17
6 -0.15
7 -0.15
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>
0009CF0500000001

> <PUBCHEM_MMFF94_ENERGY>
16.4842

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270954756124990457
15310529 11 16732985336069924709
16714656 1 18410301315095126205
16945 1 18410575080711028965
18185500 45 18114457958860526257
20645464 45 17989196053969667298
21040471 1 18266741281543856197
23552423 10 17898574425672430637
29004967 10 16702303468302053944
369184 2 18339347634836568193
5084963 1 18130516261765037949

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
3.49
1.26
0.85
0.95
0
0
-0.12
0
-0.64
0
0.61
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.589

> <PUBCHEM_SHAPE_VOLUME>
97.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005518 (Pyridin-2-ylmethanediamine)

Structure for CDB005518 (Pyridin-2-ylmethanediamine)