Mrv1572004251602502D          

 31 35  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    5.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    8.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    4.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    5.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  2  0  0  0  0
 19  4  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  5  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 30 23  2  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021202

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CC(O)CCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3

> <INCHI_KEY>
ABWPQNZPAOAQSG-UHFFFAOYSA-N

> <FORMULA>
C23H27FN4O3

> <MOLECULAR_WEIGHT>
426.492

> <EXACT_MASS>
426.206718908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.91785372960221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.5527174773333339

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.83646556800226

> <JCHEM_PKA_STRONGEST_BASIC>
8.763166987317474

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
115.9107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Hydroxy-Risperidone

$$$$