78160
 OpenBabel05082101102D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    2.0000   -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
    4.9966    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
    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
    3.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9749    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
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78160

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
97.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACADFQASCAAIAAAgkAAAABAAAAAAAABAAAAAAAAAAAAAggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isothiocyanato-4-methylsulfanyl-butane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-isothiocyanato-4-(methylthio)butane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-isothiocyanato-4-methylsulfanylbutane

>  <PUBCHEM_IUPAC_NAME>
1-isothiocyanato-4-methylsulfanylbutane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-isothiocyanato-4-methylsulfanyl-butane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isothiocyanato-4-(methylthio)butane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IHQDGXUYTSZGOG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
161.033292

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H11NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
161.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCCN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCCN=C=S

>  <PUBCHEM_CACTVS_TPSA>
69.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.033292

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
