ContaminantDB: Showing structure for CHEM044018: Methylphenylsulfone

18369
  -OEChem-10201906193D

18 18  0     0  0  0  0  0  0999 V2000
    1.7445   -0.0025   -0.1286 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -1.2642   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    1.2547   -0.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0003   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.2086   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.2073   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0025    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    1.2105    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -1.2055    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.0035    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.8925    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.0032    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    0.9053    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    2.1601   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -2.1606   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    2.1517    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -2.1451    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.0050    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18369

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.2
10 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.65
3 -0.65
4 -0.01
5 -0.15
6 -0.15
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
000047C100000001

> <PUBCHEM_MMFF94_ENERGY>
15.8058

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342169020554909443
12524768 44 18336831982397233957
12716758 59 18270398291698812523
12897270 3 18339371880058887956
12932764 1 17275387624765423703
14325111 11 18410860936549243293
16945 1 18200311147083507189
19973954 147 18411989039447287165
20645464 45 17775272885362494506
21040471 1 18339641118710656313
23552423 10 18334298655951400287
2748010 2 18340491071369193511
29004967 10 16343986892285508175
3248919 1 18411412916992497901
369184 2 17095517413860623481
5084963 1 18270967829899898769

> <PUBCHEM_SHAPE_MULTIPOLES>
197.91
4.03
1.45
0.94
0.1
0
-0.28
-0.01
-0.28
-0.28
0.18
0.74
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.889

> <PUBCHEM_SHAPE_VOLUME>
117.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044018: Methylphenylsulfone

Structure for CHEM044018: Methylphenylsulfone