Cannabis Compound Database: Showing structure for CDB005503 (2-Amino-3-methoxypyridine)

9920384
  -OEChem-12282221093D

17 17  0     0  0  0  0  0  0999 V2000
   -1.8801   -0.3790    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664   -0.6496    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -2.3330    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -0.0239   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.9618   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    1.3211   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.6819    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.6677    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.6767    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    2.1366   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    2.7238    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    0.8964    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -2.5962    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -3.0074    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    0.2107    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    1.2817   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    1.2840    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9920384

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.62
3 -0.9
4 0.08
5 0.41
6 -0.15
7 -0.15
8 0.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00975F8000000003

> <PUBCHEM_MMFF94_ENERGY>
38.0223

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18338797797397273797
18185500 45 18269272361558367655
21040471 1 18266741474775238468
23402655 69 18268132194561978821
23552423 10 17902805062927191606
241688 4 17473265370806090810
2748010 2 18338239374323415413
29004967 10 18334863770710581817
5084963 1 18130227163363808297

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
2.91
1.91
0.59
1.65
0.69
0
-0.79
0
-0.39
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.36

> <PUBCHEM_SHAPE_VOLUME>
97.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005503 (2-Amino-3-methoxypyridine)

Structure for CDB005503 (2-Amino-3-methoxypyridine)