Mrv0541 02231218002D          

 28 31  0  0  0  0            999 V2000
    7.6491    3.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265    3.2812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    2.3038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -2.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -0.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    3.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04908

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N4O/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)

> <INCHI_KEY>
PPRRDFIXUUSXRA-UHFFFAOYSA-N

> <FORMULA>
C20H21F3N4O

> <MOLECULAR_WEIGHT>
390.4021

> <EXACT_MASS>
390.166745929

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5180493120136946

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69439137259427

> <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

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.8251415389999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.910018203136506

> <JCHEM_PKA_STRONGEST_BASIC>
7.031385381184146

> <JCHEM_POLAR_SURFACE_AREA>
38.82000000000001

> <JCHEM_REFRACTIVITY>
103.65210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04908

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flibanserin

> <SYNONYMS>
Flibanserin

> <PRODUCTS>
Addyi

> <SALTS>
Flibanserin hydrochloride

$$$$