Cannabis Compound Database: Showing structure for CDB005704 (4-Methylbenzoxazole)

13567342
  -OEChem-12282221403D

17 18  0     0  0  0  0  0  0999 V2000
   -2.0378   -0.7635   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    1.3813   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.5657    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    2.3108   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.9186    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    2.3106    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.8214    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  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 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>
13567342

> <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
16 0.15
17 0.15
2 -0.57
3 0.23
4 -0.14
5 0.14
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 5 10 rings
6 3 4 5 6 7 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>
00CF056E00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7923

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.267

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14668632884591690674
16945 1 18410575050372042247
18185500 45 18122907521073502682
193761 8 18266740375422022150
21040471 1 18194683893690693252
23552423 10 18408885144013114127
241688 4 17762621689898798618
2748010 2 18265899253036553542
29004967 10 18192717743409008250
5084963 1 18202283610503023946

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
2.8
2.15
0.6
0.78
0.12
0
0.5
0
-0.9
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.582

> <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 CDB005704 (4-Methylbenzoxazole)

Structure for CDB005704 (4-Methylbenzoxazole)