KN2
  Mrv0541 02241213492D          

 18 20  0  0  0  0            999 V2000
   -2.0124   -0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -1.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.1038    0.0000 N   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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08048

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C(NN=C2C2=CC=C(O)C=C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)

> <INCHI_KEY>
WLDZDEMGKFWJNR-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O3

> <MOLECULAR_WEIGHT>
242.2301

> <EXACT_MASS>
242.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.047130556394221784

> <JCHEM_AVERAGE_POLARIZABILITY>
24.23673704992664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.4186874109999996

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.32051923935885

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.376629752688169

> <JCHEM_PKA_STRONGEST_BASIC>
1.5619823617544246

> <JCHEM_POLAR_SURFACE_AREA>
89.36999999999999

> <JCHEM_REFRACTIVITY>
66.78

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL

$$$$