Mrv0541 08221314182D          

 34 35  0  0  0  0            999 V2000
    2.5006   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.4859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  2  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 33  4  1  0  0  0  0
 34  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000382

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.[H]\C(CN1CCN(CC1)C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;;

> <INCHI_KEY>
RXKMOPXNWTYEHI-RDRKJGRWSA-N

> <FORMULA>
C26H28Cl2F2N2

> <MOLECULAR_WEIGHT>
477.417

> <EXACT_MASS>
476.15976073

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.56086863286292

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79473106926543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.165795012666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.222924745722272

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
120.29759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000382

> <NAME>
Flunarizine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB04841

> <DRUG_NAME>
Flunarizine

> <CAS_NUMBER>
30484-77-6

> <UNII>
C11102TO53

$$$$