Mrv1572010221516112D          

 27 30  0  0  0  0            999 V2000
   -1.4997    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -3.0925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    2.6784    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
 23 26  1  0  0  0  0
  6  1  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09223

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3

> <INCHI_KEY>
XVGOZDAJGBALKS-UHFFFAOYSA-N

> <FORMULA>
C23H30FN3

> <MOLECULAR_WEIGHT>
367.512

> <EXACT_MASS>
367.242376141

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79587248340438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.667237107333334

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.9662017550316

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
111.05489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blonanserin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09223

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Blonanserin

> <SYNONYMS>
Blonanserin

$$$$