SynCED: Showing structure for CHEM010381: Benzenethiol, 3-methoxy-

84989
  -OEChem-10091910033D

17 17  0     0  0  0  0  0  0999 V2000
    3.1206   -1.1625   -0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -0.9953    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.0857   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.2863    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.7945   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    1.1086    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244   -0.2354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -2.0830    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    1.6814   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.6823   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    2.8807   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -0.9455   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.3674   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.3678    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.0903    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  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
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  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>
84989

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.15
17 0.18
2 -0.36
3 0.08
4 -0.15
5 -0.15
6 0.1
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
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>
3

> <PUBCHEM_CONFORMER_ID>
00014BFD00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5185

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340754962860590178
12032990 46 18410299085780616443
14128692 85 18410298003754410316
16945 1 18194402414271413184
20871998 184 18057598768388610966
20871998 22 18271535178032148414
21040471 1 17762055844989921253
23552423 10 18260271832656830286
241688 4 18337110060134188328
2748010 2 18410283701360691148
29004967 10 18335422429901958169
5084963 1 18343864402912789514

> <PUBCHEM_SHAPE_MULTIPOLES>
183.2
4.14
1.64
0.62
0.56
0.59
0
-1.9
0
-0.33
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.299

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM010381: Benzenethiol, 3-methoxy-

Structure for CHEM010381: Benzenethiol, 3-methoxy-