ContaminantDB: Showing structure for CHEM064121: 4-Bromothioanisole

66037
  -OEChem-09222603583D

16 16  0     0  0  0  0  0  0999 V2000
    3.6510    0.2834    0.2786 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.4332   -0.4798 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.2354   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0285   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.3444    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.1834   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.1894    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.0745    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.6326    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.9059   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.3372    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    2.1747   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.0637    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.3387    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    0.5274    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    1.6809    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  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 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66037

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.33
3 0.1
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.11
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 9 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000101F500000001

> <PUBCHEM_MMFF94_ENERGY>
20.1136

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259702306786757908
11062470 55 16200434684465182560
14325111 11 18411697711862909780
15310529 11 16153974794963891764
15775835 57 18060425685935230185
16945 1 18260824908206170566
19026448 4 16200151023439776118
193761 8 17760641465262342310
21040471 1 18192712460588554678
23235685 24 18409442605087897908
23402655 69 18193532521055810837
23552423 10 18043244631292997678
2748010 2 18047179761727834302
29004967 10 17967253078912957161
5084963 1 18263634220702890471

> <PUBCHEM_SHAPE_MULTIPOLES>
195.01
5.3
1.32
0.79
0.16
0.13
-0.05
-0.82
-1.03
0.04
0.01
-0.29
-0.07
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.367

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064121: 4-Bromothioanisole

Structure for CHEM064121: 4-Bromothioanisole