ContaminantDB: Showing structure for CHEM044363: 1,2,4-triazolo[4,3-a]pyridin-3(2H)-one

81431
  -OEChem-10101915433D

15 16  0     0  0  0  0  0  0999 V2000
   -2.3248    1.4142   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.9073    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -1.7207   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -0.8966   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.4487    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -1.2179    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.1899   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.1880    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.4643    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -2.2517    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -1.3033    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.9816   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -0.3640    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81431

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 0.15
12 0.15
13 0.37
14 0.15
15 0.15
2 -0.23
3 -0.37
4 -0.51
5 0.5
6 0.69
7 -0.04
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
5 2 3 4 5 6 rings
6 2 5 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00013E1700000001

> <PUBCHEM_MMFF94_ENERGY>
27.7604

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.417

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18266740375221263270
18185500 45 18409728452388886130
19973954 147 18338237166789463380
21040471 1 18410856564108940612
23402655 69 18268695122924486605
23552423 10 18261113023360641262
2748010 2 18411139125590960598
29004967 10 18408045112982102210
369184 2 15123795088874833742
5084963 1 18201442535731830874
528886 8 18339074878654043832

> <PUBCHEM_SHAPE_MULTIPOLES>
184.98
3.11
1.75
0.58
0.07
0.03
0
-0.43
0
0.13
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.392

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044363: 1,2,4-triazolo[4,3-a]pyridin-3(2H)-one

Structure for CHEM044363: 1,2,4-triazolo[4,3-a]pyridin-3(2H)-one