LI4
  Mrv0541 02241213512D          

 19 21  0  0  0  0            999 V2000
    0.0175   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08093

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(OCC2=CC=CC3=CC=CC=C23)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)

> <INCHI_KEY>
SZANYTFSQVBOBA-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O

> <MOLECULAR_WEIGHT>
250.2952

> <EXACT_MASS>
250.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7730834710468748

> <JCHEM_AVERAGE_POLARIZABILITY>
27.301093331545097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(naphthalen-1-yl)methoxy]pyridin-2-amine

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.077383573333333

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532360256193802

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
76.441

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE

$$$$