Mrv0541 07221312522D          

 18 19  0  0  0  0            999 V2000
    0.5722   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00953

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CC=C1)C(OCCN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO/c1-13-7-5-6-10-15(13)16(18-12-11-17)14-8-3-2-4-9-14/h2-10,16H,11-12,17H2,1H3

> <INCHI_KEY>
BJVWYJOLTICWGB-UHFFFAOYSA-N

> <FORMULA>
C16H19NO

> <MOLECULAR_WEIGHT>
241.3282

> <EXACT_MASS>
241.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996421166495407

> <JCHEM_AVERAGE_POLARIZABILITY>
27.935457390568438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.3497003203333335

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.444701449953998

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
74.89890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00953

> <NAME>
N,N-didemethyl orphenadrine

> <UNII>
P0031UTJ0Z

$$$$