Mrv1572004221605362D          

 25 26  0  0  0  0            999 V2000
    1.4885    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  2  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019293

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=C(CN(C)C)C2=C(C=C1)C(=O)C(C)=C(O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H

> <INCHI_KEY>
RCISIXJGNBXXPZ-UHFFFAOYSA-N

> <FORMULA>
C20H22ClNO3

> <MOLECULAR_WEIGHT>
359.85

> <EXACT_MASS>
359.1288213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71730703182611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one hydrochloride

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.1466610893333335

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.042239307797944

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
96.33419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimefline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimefline hydrochloride

> <CAS>
2740-04-7

$$$$