141850
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    3.7320    1.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
141850

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
74.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACEWACyAIAAAASAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenylethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-phenylethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenylethanethiol

>  <PUBCHEM_IUPAC_NAME>
1-phenylethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenylethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenylethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QZZBJCFNHPYNKO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
138.050321

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10S

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)S

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.050321

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2  1  3
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
