Showing structure for FDB000804 (2-Methylbenzenethiol)

8712
  -OEChem-09042102143D

16 16  0     0  0  0  0  0  0999 V2000
    2.2665   -1.3439    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626    0.7803   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.6034   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    1.3199   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.7269    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -1.4475   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    0.4758    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -0.9079    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    2.3953    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.5874    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.5850   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    2.7724   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -2.5293    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    0.8957    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.5650    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -2.5777   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8712

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
13 0.15
14 0.15
15 0.15
16 0.18
2 -0.14
3 0.1
4 -0.15
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000220800000001

> <PUBCHEM_MMFF94_ENERGY>
20.0312

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15896132386257671559
16714656 1 18050852121879966022
16945 1 18338517422000775683
18185500 45 18120654638891168082
21040471 1 18266741470459191653
23552423 10 18261958552039326590
241688 4 18336544928168393641
2748010 2 18409728495280439487
29004967 10 18267308625143397906
5084963 1 18201431441926237835

> <PUBCHEM_SHAPE_MULTIPOLES>
168.49
2.72
1.96
0.63
0.51
0.39
0
-0.53
0
0.55
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.533

> <PUBCHEM_SHAPE_VOLUME>
101

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI