10966
 OpenBabel05082101102D

 10  9  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
    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
    5.1541   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10966

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
53.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQAAAAAAADBAAQCAAIAAAAkAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
isothiocyanatoethane

>  <PUBCHEM_IUPAC_CAS_NAME>
isothiocyanatoethane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
isothiocyanatoethane

>  <PUBCHEM_IUPAC_NAME>
isothiocyanatoethane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
isothiocyanatoethane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isothiocyanatoethane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HBNYJWAFDZLWRS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
87.01427

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H5NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
87.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCN=C=S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCN=C=S

>  <PUBCHEM_CACTVS_TPSA>
44.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
87.01427

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
