2763436
  -OEChem-09041911433D

 17 17  0     1  0  0  0  0  0999 V2000
   -2.5449   -1.1711    0.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    1.6329    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.2035   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.6706   -0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.3256    0.5099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.8064   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3543   -0.6180    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9924   -0.5853    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.7937   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.2434   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -0.6983    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.2787    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658    2.2003   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    2.5595   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    1.4848   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.5135    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -1.2591   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(O)C(O)N=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O2S/c1-6-3(8)2(7)5-4(6)9/h2-3,7-8H,1H3,(H,5,9)

> <INCHI_KEY>
PMLULKKCEWWGHV-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O2S

> <MOLECULAR_WEIGHT>
148.18

> <EXACT_MASS>
148.03064868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971080440591908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.11026001133333321

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.312930004131927

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8946313962022385

> <JCHEM_PKA_STRONGEST_BASIC>
1.2698979976001201

> <JCHEM_POLAR_SURFACE_AREA>
56.06

> <JCHEM_REFRACTIVITY>
34.9702

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$