Mrv0541 07221312492D          

 12 12  0  0  0  0            999 V2000
   -4.5375   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.9152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.2652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.2652    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00709

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(OS(O)(=O)=O)C=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4S/c6-4-1-2-7-3-5(4)11-12(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)

> <INCHI_KEY>
UHYGMFPQJLJNNE-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O4S

> <MOLECULAR_WEIGHT>
190.177

> <EXACT_MASS>
190.00482738

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16952105178349408

> <JCHEM_AVERAGE_POLARIZABILITY>
15.658257201513823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminopyridin-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-3.0138471818917107

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.842000415082153

> <JCHEM_PKA_STRONGEST_BASIC>
7.690104989463078

> <JCHEM_POLAR_SURFACE_AREA>
102.51

> <JCHEM_REFRACTIVITY>
40.574200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00709

> <NAME>
3-hydroxy-4-aminopyridine sulfate

> <UNII>
G2432XF5PX

$$$$