Mrv1909 05201914552D          

 26 27  0  0  1  0            999 V2000
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    7.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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
  9 14  2  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15167

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(=CC(CCCF)=C1)C(=O)NC[C@@H]1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1

> <INCHI_KEY>
OABRYNHZQBZDMG-INIZCTEOSA-N

> <FORMULA>
C20H29FN2O3

> <MOLECULAR_WEIGHT>
364.461

> <EXACT_MASS>
364.216220965

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.088193444154896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-fluoropropyl)-2,3-dimethoxy-N-{[(2S)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8046504036666677

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.841433873532067

> <JCHEM_PKA_STRONGEST_BASIC>
7.92613479265114

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
101.83229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15167

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fallypride

$$$$