124984
  -OEChem-05201911113D

  4  3  0     0  0  0  0  0  0999 V2000
    0.8446    0.7845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.6429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  3  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB15309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZCZCOXLLICTZAH-UHFFFAOYSA-M/SDF?record_type=3d

> <SMILES>
[O-]SC#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNOS/c2-1-4-3/h3H/p-1

> <INCHI_KEY>
ZCZCOXLLICTZAH-UHFFFAOYSA-M

> <FORMULA>
CNOS

> <MOLECULAR_WEIGHT>
74.08

> <EXACT_MASS>
73.970608378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.563860693672245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(cyanosulfanyl)olate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.35457041866666666

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967349373793665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.12528138390265

> <JCHEM_POLAR_SURFACE_AREA>
46.849999999999994

> <JCHEM_REFRACTIVITY>
15.892

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$