6347
  -OEChem-05221320282D

  4  3  0     0  0  0  0  0  0999 V2000
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
27.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAQAAAAAAAAAAAAAABAAAAoAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isocyanic acid

> <PUBCHEM_IUPAC_CAS_NAME>
isocyanic acid

> <PUBCHEM_IUPAC_NAME>
isocyanic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
isocyanic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isocyanic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CHNO/c2-1-3/h2H

> <PUBCHEM_IUPAC_INCHIKEY>
OWIKHYCFFJSOEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
43.005814

> <PUBCHEM_MOLECULAR_FORMULA>
CHNO

> <PUBCHEM_MOLECULAR_WEIGHT>
43.02474

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=N)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=N)=O

> <PUBCHEM_CACTVS_TPSA>
40.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
43.005814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$