Mrv1902 03111916052D          

 31 32  0  0  0  0            999 V2000
    4.6072    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002856

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)=O.CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N.C3H6O3/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-2(4)3(5)6/h2-16,20,24-25H,17-19H2,1H3;2,4H,1H3,(H,5,6)

> <INCHI_KEY>
QPOFIDVRLWJICD-UHFFFAOYSA-N

> <FORMULA>
C27H33NO3

> <MOLECULAR_WEIGHT>
419.565

> <EXACT_MASS>
419.246043927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
39.764886264560694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine; 2-hydroxypropanoic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.115356931666668

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.48113787755236

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
107.09200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002856

> <NAME>
Prenylamine lactate

> <DRUG_DRUGBANK_ID>
DB04825

> <DRUG_NAME>
Prenylamine

> <CAS_NUMBER>
69-43-2

> <UNII>
6J3J6SXI7V

$$$$