Cannabis Compound Database: Showing structure for CDB005703 (2-Methylbenzoxazole)

7225
  -OEChem-09042104343D

17 18  0     0  0  0  0  0  0999 V2000
   -1.1918   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.1697   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    0.7237   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.0576    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    2.5012    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.2842    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    1.1820    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -0.6483   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -0.6490    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.8757    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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>
7225

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.18
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.14
4 0.23
5 0.3
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00001C3900000001

> <PUBCHEM_MMFF94_ENERGY>
14.4633

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.267

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410012143304867076
14325111 11 18410575102180701121
16945 1 18410575089037173988
193761 8 17474107596739431558
20201158 50 18408603647493151099
20645477 70 18411131408247393039
20871998 22 18054793875598257534
21040471 1 18194401323660800448
23235685 24 18336823190678410644
23402655 69 18267849615789118693
23552423 10 18334013929747548702
2748010 2 18050007988922973854
29004967 10 18333736809867585360
369184 2 18410852157303585979
5084963 1 18272088275193046320
528886 8 18411414055127208898

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.05
1.44
0.6
2.06
0.01
0
-0.11
0
-0.54
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.315

> <PUBCHEM_SHAPE_VOLUME>
108.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005703 (2-Methylbenzoxazole)

Structure for CDB005703 (2-Methylbenzoxazole)