Mrv1572004221604532D          

 21 21  0  0  0  0            999 V2000
   -0.5226   -0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  4  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002016

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CC1=CC=CC=C1)(N=C(O)CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O.ClH/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14;/h2-11H,12-13,18H2,1H3,(H,19,20);1H

> <INCHI_KEY>
HYQMIUSWZXGTCC-UHFFFAOYSA-N

> <FORMULA>
C17H21ClN2O

> <MOLECULAR_WEIGHT>
304.82

> <EXACT_MASS>
304.134241

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.15739780606389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(1,2-diphenylpropan-2-yl)ethanimidic acid hydrochloride

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
0.9099278176090734

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.198129969748866

> <JCHEM_PKA_STRONGEST_BASIC>
9.33284691707932

> <JCHEM_POLAR_SURFACE_AREA>
58.61

> <JCHEM_REFRACTIVITY>
81.5326

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(1,2-diphenylpropan-2-yl)ethanimidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002016

> <NAME>
Remacemide Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06458

> <DRUG_NAME>
Remacemide

> <CAS_NUMBER>
111686-79-4

> <UNII>
I1ST2B6HIM

$$$$