Mrv1572004221606342D          

 32 36  0  0  1  0            999 V2000
    4.2868    0.8250    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
    0.7145    1.2375    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
    6.6789    6.3836    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
    1.4289    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
    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
    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
    1.4289    0.8250    0.0000 C   0  0  2  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
    7.1447    4.9500    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
    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
    1.4289    0.0000    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
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  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  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  5  1  0  0  0  0
 19  3  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  2  0  0  0  0
 26 21  2  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28  9  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 19 29  1  6  0  0  0
 30 23  2  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
 19 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020269

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(O)CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1

> <INCHI_KEY>
PMXMIIMHBWHSKN-LJQANCHMSA-N

> <FORMULA>
C23H27FN4O3

> <MOLECULAR_WEIGHT>
426.492

> <EXACT_MASS>
426.206718908

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.979056198939396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7565551636666674

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.742356596976887

> <JCHEM_PKA_STRONGEST_BASIC>
8.763162789831869

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
116.04139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paliperidone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Paliperidone

> <CAS>
144598-75-4

$$$$