45087423
  -OEChem-09041911303D

 14 15  0     1  0  0  0  0  0999 V2000
   -2.4882    0.8963    0.2145 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.0513    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -0.7960   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    1.4411   -0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.6895   -0.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4196    0.8071   -0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8922    0.4902   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -2.0979   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -1.3248   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.2092   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.4452   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -2.6184   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.0116    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -2.6656    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02759

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C12OC1([H])N(C)C(S)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2OS/c1-6-3-2(7-3)5-4(6)8/h2-3H,1H3,(H,5,8)

> <INCHI_KEY>
CQUKAKIWVATNPG-UHFFFAOYSA-N

> <FORMULA>
C4H6N2OS

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.020083995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.13591131430724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
1.0514435610000001

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.45640746584252

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.881068870627855

> <JCHEM_PKA_STRONGEST_BASIC>
1.0053986210773147

> <JCHEM_POLAR_SURFACE_AREA>
28.13

> <JCHEM_REFRACTIVITY>
31.460099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$