Mrv1572004221607022D          

 25 27  0  0  0  0            999 V2000
    3.2550   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8926    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    2.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    1.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    2.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  4  0  0  0
 22 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020793

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN1CCCC1CN=C(O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)

> <INCHI_KEY>
LMXFPUVUUSHCMM-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O2

> <MOLECULAR_WEIGHT>
338.451

> <EXACT_MASS>
338.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.98815043556022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-2,2-diphenylethanimidic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
0.9764522332247446

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.740572210661867

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.304174830778076

> <JCHEM_PKA_STRONGEST_BASIC>
13.085636423127061

> <JCHEM_POLAR_SURFACE_AREA>
56.06

> <JCHEM_REFRACTIVITY>
100.7016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epicainide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epicainide

> <CAS>
66304-03-8

$$$$