93320
 OpenBabel05082101102D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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 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
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93320

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACACFQACCAAAAAAgQBAAAAAAAAAAAABAAAAAAAAAAgAIgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylsulfanylpentanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
5-(methylthio)pentanenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methylsulfanylpentanenitrile

>  <PUBCHEM_IUPAC_NAME>
5-methylsulfanylpentanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylsulfanylpentanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(methylthio)valeronitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XPUDGEZWSNPCMM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
129.061221

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
129.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCCC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCCC#N

>  <PUBCHEM_CACTVS_TPSA>
49.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.061221

>  <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

$$$$
