Cannabis Compound Database: Showing structure for CDB005565 (3,5-Diamino-2,4-dimethylpyridine)

22989057
  -OEChem-12282221193D

21 21  0     0  0  0  0  0  0999 V2000
    0.7760    1.6579   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.9942   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.6517   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.6971    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -0.7569    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.4385    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.5389    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -1.9567    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    1.6764    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    0.4414   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -2.3020   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -2.7557    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.8375    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    2.6705   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.0564   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    1.4663   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.0554    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -2.8626   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -2.0259    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.5728   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.1492   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  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  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  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>
22989057

> <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 0.1
6 0.17
7 0.1
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
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>
1

> <PUBCHEM_CONFORMER_ID>
015EC90100000001

> <PUBCHEM_MMFF94_ENERGY>
49.6657

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16094910932869023140
16945 1 18410575080373633220
18185500 45 18410854382096671254
21040471 1 18410856525280233089
23235685 24 18410849953990949640
23402655 69 18195509421588234485
23552423 10 18116996783007228916
241688 4 17761776165383270248
2748010 2 18122623018108016116
29004967 10 18261963963529477025
5084963 1 17842284940831375482
528886 8 18411414037868231416

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.09
2.07
0.59
0.52
0.5
0
-0.19
0
-0.35
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.976

> <PUBCHEM_SHAPE_VOLUME>
108.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005565 (3,5-Diamino-2,4-dimethylpyridine)

Structure for CDB005565 (3,5-Diamino-2,4-dimethylpyridine)