ContaminantDB: Showing structure for CHEM014649: 1,4-Benzenediol, 2,3,5-trimethyl-

12785
  -OEChem-10091914573D

23 23  0     0  0  0  0  0  0999 V2000
   -2.3003    1.2940    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -1.8276    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    1.1329   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.8637   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.5274   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -1.0439    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.6493   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.6248    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.9887   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.5304   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -2.7344    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    2.9719    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    2.9763   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    3.1219    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    2.0722   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.7882    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5965   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -1.2582    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -1.2568   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -2.6222   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.7464    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -1.2975    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12785

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.14
11 0.14
12 0.15
2 -0.53
22 0.45
23 0.45
3 -0.14
4 -0.14
5 -0.14
6 0.08
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
25

> <PUBCHEM_CONFORMER_ID>
000031F100000001

> <PUBCHEM_MMFF94_ENERGY>
33.157

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337109098061319325
12423570 1 11007674186813881361
12524768 44 18269560446389572183
16945 1 18194401319044138247
18185500 45 18410856572529992214
193761 8 18338516331068435556
21040471 1 18410856542533935812
21501502 16 18410573972277261179
2334 1 18410575097564019427
23402655 69 18340751712192703311
23552423 10 18261115153601291934
23559900 14 18271257092871441500
241688 4 18337954489132167947
2748010 2 18411699867878548174
5084963 1 17842847890679197800
53812653 166 18271241724201660793
66348 1 18411980247654377012

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.22
2.47
0.6
0.63
0.48
0
-0.44
0
-0.51
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.736

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014649: 1,4-Benzenediol, 2,3,5-trimethyl-

Structure for CHEM014649: 1,4-Benzenediol, 2,3,5-trimethyl-