5971
 OpenBabel05082101102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    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
    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
    6.3301   -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
    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
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5971

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
81.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAACADBAAQAAAIAAACkACBCBACAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isothiocyanatoprop-1-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
3-isothiocyanato-1-propene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-isothiocyanatoprop-1-ene

>  <PUBCHEM_IUPAC_NAME>
3-isothiocyanatoprop-1-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-isothiocyanatoprop-1-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isothiocyanatoprop-1-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZOJBYZNEUISWFT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
99.01427

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
99.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN=C=S

>  <PUBCHEM_CACTVS_TPSA>
44.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.01427

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
