14974034
  -OEChem-02162415213D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.8611    0.0939    0.0471 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.0649    1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.2662   -0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.5925   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -0.2470   -0.2780 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9747   -1.2829   -0.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.0194    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.3369   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.3864    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -0.4575    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    1.8518   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.9956    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.2886    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4048   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -1.5245    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -2.3067   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.4963   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.3844   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.5334    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    0.3807    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCN1CCS(=O)(=O)NC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O3S/c7-4-6-1-2-10(8,9)5-3-6/h5,7H,1-4H2

> <INCHI_KEY>
RGHLGYPBJUXKOW-UHFFFAOYSA-N

> <FORMULA>
C4H10N2O3S

> <MOLECULAR_WEIGHT>
166.2

> <EXACT_MASS>
166.041213364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992707497316805

> <JCHEM_AVERAGE_POLARIZABILITY>
14.975083912874087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-1lambda6,2,4-thiadiazinane-1,1-dione

> <JCHEM_LOGP>
-1.7821647809999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.076391177093582

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.778578477447782

> <JCHEM_PKA_STRONGEST_BASIC>
3.0587002921200095

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
35.0488

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-1lambda6,2,4-thiadiazinane-1,1-dione

> <JCHEM_VEBER_RULE>
0

$$$$