Mrv1718012241702372D          

 24 26  0  0  0  0            999 V2000
    3.1392    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -2.5604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    1.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    2.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    3.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 21 11  1  0  0  0  0
 11 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01895

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN2O2/c20-14-9-7-13(8-10-14)16-11-18(21-12-19(23)24)22-17-6-4-2-1-3-5-15(16)17/h7-11H,1-6,12H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
WBDGYHIDFRFNCZ-UHFFFAOYSA-N

> <FORMULA>
C19H21FN2O2

> <MOLECULAR_WEIGHT>
328.387

> <EXACT_MASS>
328.158706087

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0895486835996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]amino}acetic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
2.1324336456550443

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9481557232739797

> <JCHEM_PKA_STRONGEST_BASIC>
7.539345550453185

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
92.106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01895

> <NAME>
M8 (Blonanserin)

$$$$