11168
 OpenBabel05082101102D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  3  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11168

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
41.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAQAAAAAAAAAAACCAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl thiocyanate

>  <PUBCHEM_IUPAC_CAS_NAME>
thiocyanic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl thiocyanate

>  <PUBCHEM_IUPAC_NAME>
methyl thiocyanate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl thiocyanate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiocyanic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3NS/c1-4-2-3/h1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VYHVQEYOFIYNJP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
72.99862

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H3NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
73.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSC#N

>  <PUBCHEM_CACTVS_TPSA>
49.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
72.99862

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
