Mrv1718006141816042D          

 36 37  0  0  0  0            999 V2000
    0.9953    1.5951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    1.5951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6508   -2.4789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    2.4789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -2.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002715

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COC1=CC=C(CN2CCN(CC2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F2N2O3.2ClH/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20;;/h4-13,25H,14-18H2,1-3H3;2*1H

> <INCHI_KEY>
LOGVKVSFYBBUAJ-UHFFFAOYSA-N

> <FORMULA>
C27H32Cl2F2N2O3

> <MOLECULAR_WEIGHT>
541.46

> <EXACT_MASS>
540.1758046

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.18712355052203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.082865542333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.731303961373706

> <JCHEM_POLAR_SURFACE_AREA>
34.17

> <JCHEM_REFRACTIVITY>
129.36860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomerizine dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002715

> <NAME>
Lomerizine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB14065

> <DRUG_NAME>
Lomerizine

> <CAS_NUMBER>
101477-54-7

> <UNII>
3W473D5LIY

$$$$