NLA
  Mrv0541 02231215422D          

 14 15  0  0  0  0            999 V2000
    0.3236    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01750

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01750

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-naphthaleneacetic acid

> <SYNONYMS>
1-Naphthylacetic acid; NAA; naphthalen-1-yl-acetic acid; naphthalene-1-acetic acid; α-NAA; α-naphthaleneacetic acid

$$$$