Mrv1572004221605272D          

 20 22  0  0  0  0            999 V2000
   -0.8037    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.5549    0.0000 O   0  0  0  0  0  0  0  0  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  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  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  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  4  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019141

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC(C)=C1N=C(O)CC12CCCN1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)

> <INCHI_KEY>
BCQTVJKBTWGHCX-UHFFFAOYSA-N

> <FORMULA>
C17H24N2O

> <MOLECULAR_WEIGHT>
272.392

> <EXACT_MASS>
272.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22230270811402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)ethanimidic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.1587104018642977

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.002392132724447

> <JCHEM_PKA_STRONGEST_BASIC>
10.825661066042265

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
84.5287

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-dimethylphenyl)-2-(hexahydropyrrolizin-7a-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pilsicainide

> <CAS>
88069-67-4

$$$$