62351
 OpenBabel05082101102D

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.1962    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
    5.4641    0.5000    0.0000 C   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
    4.5981    0.0000    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
    2.8660   -0.0000    0.0000 C   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
    5.0656    0.9749    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
    6.7287   -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
    4.9966   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    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  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62351

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
86.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACADFQASCAAIAAAgkAAAABAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isothiocyanato-3-methylsulfanyl-propane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-isothiocyanato-3-(methylthio)propane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-isothiocyanato-3-methylsulfanylpropane

>  <PUBCHEM_IUPAC_NAME>
1-isothiocyanato-3-methylsulfanylpropane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-isothiocyanato-3-methylsulfanyl-propane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isothiocyanato-3-(methylthio)propane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LDKSCZJUIURGMW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
147.017642

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCN=C=S

>  <PUBCHEM_CACTVS_TPSA>
69.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.017642

>  <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

$$$$
