PYU
  Mrv0541 02241214062D          

 16 17  0  0  0  0            999 V2000
    0.7525   -0.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9  2  2  0  0  0  0
  9 12  1  0  0  0  0
 10  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08443

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H

> <INCHI_KEY>
RYGSNHBTZDYVSS-UHFFFAOYSA-N

> <FORMULA>
C11H9NO4

> <MOLECULAR_WEIGHT>
219.1935

> <EXACT_MASS>
219.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20604026931075048

> <JCHEM_AVERAGE_POLARIZABILITY>
20.804834067189958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-pyrrole-1-carbonyl)benzene-1,3,5-triol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3164175113333334

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.905312592549341

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.651446194953299

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2532266074882

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
56.700300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

$$$$