Cannabis Compound Database: Showing structure for CDB005702 (5-Methylbenzoxazole)

2724970
  -OEChem-12282221403D

17 18  0     0  0  0  0  0  0999 V2000
   -2.0965   -0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -0.6921   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.1487   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    0.3673    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    2.2143    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -1.8849    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -2.7174    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    0.7336    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0054   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    1.6639   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.4474    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.33
11 0.15
12 0.15
13 0.15
17 0.15
2 -0.57
3 0.23
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 5 10 rings
6 3 4 5 6 7 8 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>
0029946A00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2025

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.267

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411418414381870764
14325111 11 18410573994121343264
16945 1 18410574028106424838
193761 8 17689998938415610628
20871998 184 18056486290033308062
21040471 1 18410856581352093826
23235685 24 18410006650147352800
23402655 69 18268412570053286093
23552423 10 18262521377307048286
241688 4 16467274809012085282
2748010 2 18338519620981774966
29004967 10 18187934958001286417
369184 2 18409444782430614704
5084963 1 18201722906880769456
528886 8 18410851062102808321
53812653 166 18343860035047295560

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.77
1.54
0.6
0.79
0.3
0
-0.87
0
0.03
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.374

> <PUBCHEM_SHAPE_VOLUME>
108.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005702 (5-Methylbenzoxazole)

Structure for CDB005702 (5-Methylbenzoxazole)