76313
  -OEChem-02092019293D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.4072   -0.2927   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.0790    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    1.4425   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    0.1549   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3558    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.7390   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7453    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    1.5443   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    0.5378    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.1166   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -2.6188    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4176   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    1.9154    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.6417    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    0.4182    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -2.1600    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    1.9698   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.1675    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -2.8123   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -3.6913    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    3.4901   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.5958    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -1.5900   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.7196    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    0.7546    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08286

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
GHRYSOFWKRRLMI-UHFFFAOYSA-N

> <FORMULA>
C12H10O3

> <MOLECULAR_WEIGHT>
202.206

> <EXACT_MASS>
202.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988827645672146

> <JCHEM_AVERAGE_POLARIZABILITY>
20.59078498245165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-yloxy)acetic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.2830346153333334

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.048630187880515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912887795541569

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
55.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$