Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
FDB022835

> <DATABASE_NAME>
foodb

> <SMILES>
[O-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNO/c2-1-3/h3H/p-1

> <INCHI_KEY>
XLJMAIOERFSOGZ-UHFFFAOYSA-M

> <FORMULA>
CNO

> <MOLECULAR_WEIGHT>
42.0168

> <EXACT_MASS>
41.997988627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.763744816499056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.5380605726666667

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2948031620210703

> <JCHEM_PKA_STRONGEST_BASIC>
-9.926146903068016

> <JCHEM_POLAR_SURFACE_AREA>
46.849999999999994

> <JCHEM_REFRACTIVITY>
19.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022835

> <GENERIC_NAME>
Cyanate

$$$$