Mrv1718012241702112D          

 28 31  0  0  0  0            999 V2000
   -4.3902    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -4.1557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 20  5  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26  2  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01890

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(CCC(O)CCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30FN3O/c1-2-26-12-14-27(15-13-26)23-16-21(17-6-8-18(24)9-7-17)20-11-10-19(28)4-3-5-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3

> <INCHI_KEY>
RXCVDBZASONCNP-UHFFFAOYSA-N

> <FORMULA>
C23H30FN3O

> <MOLECULAR_WEIGHT>
383.511

> <EXACT_MASS>
383.237290761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72238845208077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.280518580333334

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.249959735278278

> <JCHEM_PKA_STRONGEST_BASIC>
7.965083861877935

> <JCHEM_POLAR_SURFACE_AREA>
39.60000000000001

> <JCHEM_REFRACTIVITY>
112.72439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01890

> <NAME>
M3 (Blonanserin)

$$$$