76922
 OpenBabel05082101102D

 14 13  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
    5.4641    0.5000    0.0000 N   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
    4.5981    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
    2.0000    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
    4.1306    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
    4.1996   -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
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
76922

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACADBAAQAAAIAAACkACBCBAAAAAAgAAAIAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isothiocyanatobut-1-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
4-isothiocyanato-1-butene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-isothiocyanatobut-1-ene

>  <PUBCHEM_IUPAC_NAME>
4-isothiocyanatobut-1-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-isothiocyanatobut-1-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isothiocyanatobut-1-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
SKIHGKNFJKJXPX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
113.02992

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H7NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
113.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCN=C=S

>  <PUBCHEM_CACTVS_TPSA>
44.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.02992

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
