11720
  -OEChem-09041911563D

 11 10  0     0  0  0  0  0  0999 V2000
   -0.2855    1.6071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -0.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -0.7724   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    0.5162    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.5578   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.5624    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.0863    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.7311    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)

> <INCHI_KEY>
KQJQICVXLJTWQD-UHFFFAOYSA-N

> <FORMULA>
C2H6N2S

> <MOLECULAR_WEIGHT>
90.14

> <EXACT_MASS>
90.025169375

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.08584508985063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylthiourea

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.25028821166666665

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.51382600325311

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86018248212685

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
26.030199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$