Mrv1718006141816042D          

 34 37  0  0  0  0            999 V2000
   -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
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14065

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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

> <INCHI_KEY>
JQSAYKKFZOSZGJ-UHFFFAOYSA-N

> <FORMULA>
C27H30F2N2O3

> <MOLECULAR_WEIGHT>
468.545

> <EXACT_MASS>
468.22244916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.18712355052203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lomerizine

> <SYNONYMS>
Lomerazine; Lomerizine

> <SALTS>
Lomerizine dihydrochloride

$$$$