LLG
  Mrv0541 02241213522D          

 17 18  0  0  0  0            999 V2000
   -3.5205   -0.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08115

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2

> <INCHI_KEY>
PDCSQCHNOPNJMK-UHFFFAOYSA-N

> <FORMULA>
C14H15NO2

> <MOLECULAR_WEIGHT>
229.2744

> <EXACT_MASS>
229.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940970068538176

> <JCHEM_AVERAGE_POLARIZABILITY>
25.17564790419926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethyl 2-(naphthalen-1-yl)acetate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.9493811093333329

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.226356487200627

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
66.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-aminoethyl naphthalen-1-ylacetate

$$$$