Mrv1652306131722002D          

 31 35  0  0  0  0            999 V2000
    3.0977   11.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   11.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   11.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   10.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    9.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    9.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   10.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   10.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    9.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    8.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    8.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    8.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    7.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    7.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    6.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    6.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    4.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    3.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202    3.2384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    9.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06229

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CN2C(=O)C(CCN3CCC(CC3)C3=NOC4=CC(F)=CC=C34)=C(C)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3

> <INCHI_KEY>
ZZQNEJILGNNOEP-UHFFFAOYSA-N

> <FORMULA>
C24H25FN4O2

> <MOLECULAR_WEIGHT>
420.488

> <EXACT_MASS>
420.196154224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94875542097094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.175074108333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.789866989821705

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
120.09270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ocaperidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06229

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ocaperidone

> <SYNONYMS>
Ocaperidona; Ocaperidone; Ocaperidonum

$$$$