Cannabis Compound Database: Showing structure for CDB005505 (2-Amino-4-Methoxypyridine)

10898715
  -OEChem-12282221093D

17 17  0     0  0  0  0  0  0999 V2000
   -2.0327   -0.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    0.9956   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -1.1288    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -0.2859   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.6898    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.0777    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -2.1196   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    2.7695    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.7391    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.5304   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.5303    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -2.0503    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.6257    0.0063 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  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10898715

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
16 0.4
17 0.4
2 -0.62
3 -0.9
4 0.08
5 -0.15
6 0.41
7 -0.15
8 0.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
3 2 3 6 cation
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>
00A64D1B00000001

> <PUBCHEM_MMFF94_ENERGY>
36.9037

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341611585065260903
21040471 1 17906172111081417444
23402655 69 18340472418964686749
23552423 10 18260551146895777902
2748010 2 18410567353864702404
29004967 10 18335140942061412153
5084963 1 18272369754422545787

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.62
1.52
0.59
1.51
0.45
0
-1.08
0
-0.46
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.823

> <PUBCHEM_SHAPE_VOLUME>
97.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005505 (2-Amino-4-Methoxypyridine)

Structure for CDB005505 (2-Amino-4-Methoxypyridine)