Mrv1718012241702342D          

 23 25  0  0  0  0            999 V2000
   -0.6304    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    3.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -1.3901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    0.2598    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01894

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNC1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24FN3/c20-15-9-7-14(8-10-15)17-13-19(22-12-11-21)23-18-6-4-2-1-3-5-16(17)18/h7-10,13H,1-6,11-12,21H2,(H,22,23)

> <INCHI_KEY>
RIRFMDOHGMJZFZ-UHFFFAOYSA-N

> <FORMULA>
C19H24FN3

> <MOLECULAR_WEIGHT>
313.42

> <EXACT_MASS>
313.195425948

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77216719524268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]ethane-1,2-diamine

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.031060033666667

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.614917962702345

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
93.97119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]ethane-1,2-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01894

> <NAME>
M7 (Blonanserin)

$$$$