Cannabis Compound Database: Showing structure for CDB006103 (1,2-Benzenediol, 4,5-dichloro-)

18909
  -OEChem-10191920513D

14 14  0     0  0  0  0  0  0999 V2000
    2.6132    1.6181    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -1.6179    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.3896    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.6974   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    1.3949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.6975   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.6975   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    2.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.4829    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.7494    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.18
3 -0.53
4 -0.53
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
1 4 donor
6 5 6 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>
4

> <PUBCHEM_CONFORMER_ID>
000049DD00000001

> <PUBCHEM_MMFF94_ENERGY>
20.6713

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9212916222466899118
13380535 21 18338530693402338528
14128692 85 18411143493942134614
14325111 11 18338799021895801120
16945 1 18194402178048017026
193761 8 18410855464460052358
19973954 147 18411136930952375456
21040471 1 18410856581194013664
21501502 16 18411419513909277188
23402655 69 18341033204365152895
23552423 10 18334014995078844590
241688 4 18335983077715985632
2748010 2 18410293609707467438
5084963 1 18272650134209164610
68250623 7 18411141337509855766

> <PUBCHEM_SHAPE_MULTIPOLES>
197.8
3.61
2.1
0.61
0.23
0
0
0
0
0.6
0
0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.854

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006103 (1,2-Benzenediol, 4,5-dichloro-)

Structure for CDB006103 (1,2-Benzenediol, 4,5-dichloro-)