15666
 OpenBabel05082101102D

  8  6  0  0  0  0  0  0  0  0999 V2000
    1.7320    1.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    4.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  3  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15666

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
31.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYADAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQQAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;thiocyanate

>  <PUBCHEM_IUPAC_CAS_NAME>
ammonium;thiocyanate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;thiocyanate

>  <PUBCHEM_IUPAC_NAME>
azanium;thiocyanate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;thiocyanate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;thiocyanate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SOIFLUNRINLCBN-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
76.009519

>  <PUBCHEM_MOLECULAR_FORMULA>
CH4N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
76.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(#N)[S-].[NH4+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(#N)[S-].[NH4+]

>  <PUBCHEM_CACTVS_TPSA>
25.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.009519

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
