226
  Mrv0541 02241213042D          

 15 16  0  0  0  0            999 V2000
    0.2275   -3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06915

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C2C(O)=CC(O)=C(O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

> <INCHI_KEY>
IISYZEMBGRNYTH-UHFFFAOYSA-N

> <FORMULA>
C10H8O5

> <MOLECULAR_WEIGHT>
208.1675

> <EXACT_MASS>
208.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.040788524202094584

> <JCHEM_AVERAGE_POLARIZABILITY>
19.174290635496316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2,4,5,7-pentol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.444895964333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.312765045126191

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.482957655347061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.692471750218587

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
52.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
naphthalene-1,2,4,5,7-pentol

$$$$