Showing structure for FDB005153 (2,3,5-Trimethylphenol)

12769
  -OEChem-10012102373D

22 22  0     0  0  0  0  0  0999 V2000
    1.0011    2.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.1822    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.0487    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -0.0453   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    1.2325    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    1.1854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    0.1050   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -2.1861    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    2.1073    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.5368   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -2.5404    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -3.3347   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -0.3808   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    1.1268    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -0.3919    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.1161    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    0.7749   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -0.9845   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    3.1476   -0.0003 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  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  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
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12769

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.45
3 -0.14
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 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>
17

> <PUBCHEM_CONFORMER_ID>
000031E100000001

> <PUBCHEM_MMFF94_ENERGY>
25.7894

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17749113265985817820
161256 15 18197501718744210590
16945 1 18410856572714621511
18185500 45 18412261696924652367
193761 8 17834114139291900900
21040471 1 17906452486599260837
23402655 69 18195509434504596501
23552423 10 18045509603433711246
23559900 14 16253910175934924318
241688 4 17977950081310248571
2748010 2 18122622756220239823
29004967 10 18335707113329989259
5084963 1 18058732544980494699
528886 8 18411415154506961386

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.22
2.26
0.61
1.43
0.07
0
-0.34
0
-1.04
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.627

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI