Mrv1718012241702172D          

 25 28  0  0  0  0            999 V2000
   -1.4995    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -3.0921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    2.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  2  7  1  0  0  0  0
 17 20  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01892

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C1=CC(=NC2=C1CCCCCC2)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26FN3/c22-17-9-7-16(8-10-17)19-15-21(25-13-11-23-12-14-25)24-20-6-4-2-1-3-5-18(19)20/h7-10,15,23H,1-6,11-14H2

> <INCHI_KEY>
DCXNWKJBGWQTRN-UHFFFAOYSA-N

> <FORMULA>
C21H26FN3

> <MOLECULAR_WEIGHT>
339.458

> <EXACT_MASS>
339.211076012

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.45686371205903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.927381215333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80296550262116

> <JCHEM_POLAR_SURFACE_AREA>
28.160000000000004

> <JCHEM_REFRACTIVITY>
101.01159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01892

> <NAME>
M5 (Blonanserin)

$$$$