6862
  -OEChem-10051719413D

 24 25  0     0  0  0  0  0  0999 V2000
    3.9690    1.0122   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.3303    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.1505   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.5915   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5238    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.0591   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -1.9784   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    1.5470   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.9203    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.2181    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -2.6416    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    2.2683   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.6051    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.4651    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.9187   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.6543   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -2.5571   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.1221   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856   -2.4596    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.2793    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -3.7213    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.3485   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    2.1673    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.2772    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
PRPINYUDVPFIRX-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.2066

> <EXACT_MASS>
186.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944289468382184

> <JCHEM_AVERAGE_POLARIZABILITY>
19.4178043383487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.600470862

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748363545036556

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
53.81580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$