23642
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 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>
23642

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
85

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAACASA0AIyB4AABASAACBCAAACCAAgIAAIiBoGCIgMJiKEMRqAMCAkwBEIqAeAQAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxybenzenethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxybenzenethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxybenzenethiol

>  <PUBCHEM_IUPAC_NAME>
2-methoxybenzenethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxybenzenethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxybenzenethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DSCJETUEDFKYGN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
140.029586

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H8OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1S

>  <PUBCHEM_CACTVS_TPSA>
10.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.029586

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
