448669
  -OEChem-10051720533D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.5599   -2.5655    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    2.9030   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    2.5296    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948   -0.8447    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.8914   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -1.2181   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.1919    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.3542   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.0232   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.0495    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.3279    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -2.6502   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    1.7006   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    0.7258    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -3.0266    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    3.1713   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    2.6667    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -0.1016    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -1.3643   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IISYZEMBGRNYTH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$