Mrv1652312081619462D          

 29 31  0  0  0  0            999 V2000
    2.6090    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    3.7657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    3.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    2.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    0.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -1.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -2.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -3.4046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -2.4261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -4.0401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001321

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N4O.ClH/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28;/h1-7,14H,8-13H2,(H,24,28);1H

> <INCHI_KEY>
XGAGFLQFMFCIHZ-UHFFFAOYSA-N

> <FORMULA>
C20H22ClF3N4O

> <MOLECULAR_WEIGHT>
426.87

> <EXACT_MASS>
426.1434235

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22148182230916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.8251415389999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.910018203136506

> <JCHEM_PKA_STRONGEST_BASIC>
7.031385381184146

> <JCHEM_POLAR_SURFACE_AREA>
38.82000000000001

> <JCHEM_REFRACTIVITY>
103.65210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flibanserin hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001321

> <NAME>
Flibanserin hydrochloride

> <DRUG_DRUGBANK_ID>
DB04908

> <DRUG_NAME>
Flibanserin

> <CAS_NUMBER>
147359-76-0

> <UNII>
96XTC36K1B

$$$$