Cannabis Compound Database: Showing structure for CDB005564 (4,5-Dimethylpyridine-2,3-diamine)

68543619
  -OEChem-12282221193D

21 21  0     0  0  0  0  0  0999 V2000
    0.7502    1.6819    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.9600   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.4647   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.7109    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.5083    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -0.7352    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    0.4778    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.9876    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.5952   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -2.5718   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.5797    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -1.8604    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    2.6491   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1232   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.1288    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.6373   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -2.8409   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.9695   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.3700   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.2810    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68543619

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
14 0.15
18 0.4
19 0.4
2 -0.9
20 0.4
21 0.4
3 -0.9
4 -0.14
5 -0.14
6 0.1
7 0.41
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 2 donor
1 3 donor
3 1 3 7 cation
6 1 4 5 6 7 9 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>
8

> <PUBCHEM_CONFORMER_ID>
0415E48300000001

> <PUBCHEM_MMFF94_ENERGY>
45.9745

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10186000325397967066
16945 1 18410575084731904037
18185500 45 18410854386407462815
193761 8 17617941773679408873
21040471 1 18410856538238975009
23235685 24 18411131437594518161
23402655 69 18195509421609352973
23552423 10 18116995696269720228
241688 4 17834115242898114201
2748010 2 18122624126241220501
29004967 10 18334021561952049529
5084963 1 17842004573898191930
528886 8 18411695512786906808

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.07
2.08
0.59
0.02
0.58
0
-0.31
0
0.12
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.994

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005564 (4,5-Dimethylpyridine-2,3-diamine)

Structure for CDB005564 (4,5-Dimethylpyridine-2,3-diamine)