Mrv2304 02162420212D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03765

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03765

> <NAME>
Hydroxymethyl taurultam

> <UNII>
P999H383CN

$$$$