Mrv1572010221516162D          

 19 20  0  0  0  0            999 V2000
   -3.2373   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -1.4450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.4450    0.0000 C   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  1  0  0  0  0
  9 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
 11 16  1  0  0  0  0
  2 17  1  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09224

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3

> <INCHI_KEY>
DKMFBWQBDIGMHM-UHFFFAOYSA-N

> <FORMULA>
C16H22FNO

> <MOLECULAR_WEIGHT>
263.356

> <EXACT_MASS>
263.168542495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.24751636419242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.228152928666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.39657009962249

> <JCHEM_PKA_STRONGEST_BASIC>
8.898162765536014

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
76.25120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melperone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09224

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Melperone

> <SYNONYMS>
Melperone

> <INTERNATIONAL_BRANDS>
Bunil

> <SALTS>
Melperone hydrochloride

$$$$