Mrv1572004221605082D          

 19 20  0  0  0  0            999 V2000
    4.9254    3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    2.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    2.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    2.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  4  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018769

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC(C)=C1N=C(O)CN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-13-8-7-9-14(2)16(13)17-15(19)12-18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3,(H,17,19)

> <INCHI_KEY>
RJOUHGWLHPOQSA-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.381

> <EXACT_MASS>
260.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.04625892038958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-1-yl)-N-(2,6-dimethylphenyl)ethanimidic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.5057300789741446

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3358638982306084

> <JCHEM_PKA_STRONGEST_BASIC>
8.521479324358646

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
81.9305

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(azepan-1-yl)-N-(2,6-dimethylphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pincainide

> <CAS>
83471-41-4

$$$$