Mrv1909 03132021532D          

 18 19  0  0  0  0            999 V2000
    2.2686   -0.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
  6 13  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00086

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
AGSLYHYWLYGAOU-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>
0.9979290008962234

> <JCHEM_AVERAGE_POLARIZABILITY>
28.087133064979003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(diphenylmethoxy)ethyl](methyl)amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.268859324666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.682919732912858

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
74.63230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00086

> <NAME>
N-Desmethyldiphenhydramine

> <CAS_NUMBER>
17471-10-2

> <UNII>
5SFV0923XI

$$$$