15422
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15422

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
35.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptane-1-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-heptanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptane-1-thiol

>  <PUBCHEM_IUPAC_NAME>
heptane-1-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptane-1-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptane-1-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VPIAKHNXCOTPAY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.9

>  <PUBCHEM_EXACT_MASS>
132.097272

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H16S

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCS

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.097272

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
