Mrv1718012241701482D          

 28 31  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
    2.7851    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    1.8561    0.0000 O   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
 23 26  1  0  0  0  0
  6  1  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01888

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(CCCC(O)CC2)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)20-5-3-4-19(28)10-11-22(20)25-23/h6-9,16,19,28H,2-5,10-15H2,1H3

> <INCHI_KEY>
FLPVFOMJIXWGPC-UHFFFAOYSA-N

> <FORMULA>
C23H30FN3O

> <MOLECULAR_WEIGHT>
383.511

> <EXACT_MASS>
383.237290761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.76628000607015

> <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-8-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.280518580333334

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.247348647371197

> <JCHEM_PKA_STRONGEST_BASIC>
7.964389083159623

> <JCHEM_POLAR_SURFACE_AREA>
39.60000000000001

> <JCHEM_REFRACTIVITY>
112.72439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01888

> <NAME>
M1 (Blonanserin)

$$$$