ContaminantDB: Showing structure for CHEM043215: 6-Chlorobenzoxazole

9350362
  -OEChem-10101914583D

14 15  0     0  0  0  0  0  0999 V2000
    3.4705   -0.6493   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.8184   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.6476    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -1.1280    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1537    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.2125    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -0.4289   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.1901    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    2.7199   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -0.7894   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9350362

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.33
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.28
3 -0.57
4 0.14
5 0.23
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 2 3 4 5 10 rings
6 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
008EACDA00000001

> <PUBCHEM_MMFF94_ENERGY>
15.2299

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.267

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475725419324978
12032990 46 18410864256327049318
14128692 85 18410859897098455996
14325111 11 18410856577146855776
16945 1 18410573950797020004
18185500 45 18410011022323696979
193761 8 17762337320235481862
21040471 1 18122343755081556868
23402655 69 18123170331051273645
23552423 10 18188772876208874156
2748010 2 18338232803076303996
29004967 10 18411421721538304754
369184 2 18411697694661922130
5084963 1 18343020025100632243
528886 8 18411413977696452291

> <PUBCHEM_SHAPE_MULTIPOLES>
196.81
4.02
1.54
0.6
1.46
0.3
0
-0.97
0
-0.02
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.211

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043215: 6-Chlorobenzoxazole

Structure for CHEM043215: 6-Chlorobenzoxazole