Cannabis Compound Database: Showing structure for CDB005995 (6-Ethylpyridine-2,3-diamine)

23049406
  -OEChem-12282222143D

21 21  0     0  0  0  0  0  0999 V2000
   -0.3404    1.0081    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -0.6361   -0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    1.9326   -0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.0933    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.1344    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -1.3897    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565   -0.4585   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    0.7962    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.5671   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.2734   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -0.6816    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.0475    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.2484    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -2.5737   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    1.1098   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    0.4540   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -0.6357   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -1.5690   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.1616   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.8512    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.8343    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  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  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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>
23049406

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.9
20 0.4
21 0.4
3 -0.9
4 0.17
5 0.14
6 -0.15
7 0.1
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 1 4 6 7 8 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>
10

> <PUBCHEM_CONFORMER_ID>
015FB4BE00000001

> <PUBCHEM_MMFF94_ENERGY>
37.833

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18264496082947342229
12897270 3 18409444765693792279
12932764 1 17748543740907062043
14128692 85 17917983971557292247
14325111 11 18410293657358367409
14911166 2 18410579461430134086
16945 1 18410862027138614131
21040471 1 18194967567606205072
23402655 69 18194668286513165957
23552423 10 18190745421602209850
241688 4 17691133634288979242
2748010 2 18194692681109449798
29004967 10 18336274435518043355
5084963 1 18130786737446470321

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
4.09
1.58
0.71
1.87
0.15
0.04
0.44
0.8
-0.83
-0.03
0.32
0
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.352

> <PUBCHEM_SHAPE_VOLUME>
109.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005995 (6-Ethylpyridine-2,3-diamine)

Structure for CDB005995 (6-Ethylpyridine-2,3-diamine)