Mrv0541 09021314572D          

 13 14  0  0  0  0            999 V2000
    5.9675   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01180

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

> <INCHI_KEY>
LNETULKMXZVUST-UHFFFAOYSA-N

> <FORMULA>
C11H8O2

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995712045233036

> <JCHEM_AVERAGE_POLARIZABILITY>
17.664925748026093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.620305480666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6324364588437397

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.76440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01180

> <NAME>
1-Naphthoic acid

> <UNII>
2NIV4O66BH

$$$$