188309
  -OEChem-09051914273D

 14 14  0     0  0  0  0  0  0999 V2000
    2.6511    0.2121    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    0.3810    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.6449   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.5152   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.5049   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.0455   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.2654    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    2.0930   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.9906    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -1.9902   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    2.4011    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    2.5707   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    2.3979   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.5362    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)CNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)

> <INCHI_KEY>
MEJHYNPOIFOIIU-UHFFFAOYSA-N

> <FORMULA>
C4H6N2OS

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.020083995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.40793227888646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-sulfanylideneimidazolidin-4-one

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.3366748176666667

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.505599521849021

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18123006987527

> <JCHEM_PKA_STRONGEST_BASIC>
-8.47813456309561

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
33.9337

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-sulfanylideneimidazolidin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$