Mrv0541 02241216562D          

  5  4  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00640

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)

> <INCHI_KEY>
IIACRCGMVDHOTQ-UHFFFAOYSA-N

> <FORMULA>
H3NO3S

> <MOLECULAR_WEIGHT>
97.094

> <EXACT_MASS>
96.983363657

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000000061226619

> <JCHEM_AVERAGE_POLARIZABILITY>
6.9687299948466706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfamic acid

> <JCHEM_LOGP>
-1.4164279703333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.202213222566773

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8101210392085394

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
15.306199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00640

> <NAME>
Sulfamate

> <UNII>
9NFU33906Q

$$$$