206037
 OpenBabel05082101102D

 23 22  0  0  0  0  0  0  0  0999 V2000
    8.9282   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
206037

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACADFQASCAAIAAAgkAAAABAAAAAAAABAAAAAAAAAAAAIggAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isothiocyanato-5-methylsulfanyl-pentane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-isothiocyanato-5-(methylthio)pentane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-isothiocyanato-5-methylsulfanylpentane

>  <PUBCHEM_IUPAC_NAME>
1-isothiocyanato-5-methylsulfanylpentane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-isothiocyanato-5-methylsulfanyl-pentane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isothiocyanato-5-(methylthio)pentane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HBVIMVJTUQNSEP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
175.048942

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H13NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
175.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCCCN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCCCN=C=S

>  <PUBCHEM_CACTVS_TPSA>
69.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.048942

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
