
 Paliperidone

 58 62  0  0  0  0  0  0  0  0999 V2000
    5.4235   -3.3674    2.3842 C   0  0  0  0  0
    4.6422   -2.1953    2.9204 C   0  0  0  0  0
    3.6831   -1.5849    2.2028 C   0  0  0  0  0
    3.0135   -0.4138    2.8246 C   0  0  0  0  0
    2.2009    0.2490    2.1798 O   0  0  0  0  0
    3.3774   -0.1152    4.1231 N   0  0  0  0  0
    2.7789    1.0777    4.7099 C   0  0  0  0  0
    2.9442    1.1913    6.2144 C   0  0  0  0  0
    4.4027    0.9675    6.5758 C   0  0  0  0  0
    4.8250   -0.4280    6.1509 C   0  0  0  0  0
    4.4061   -0.7977    4.7221 C   0  0  0  0  0
    5.0107   -1.8093    4.1828 N   0  0  0  0  0
    4.2424   -1.3840    7.0363 O   0  0  0  0  0
    3.2948   -1.9035    0.7808 C   0  0  0  0  0
    1.8665   -2.4690    0.6418 C   0  0  0  0  0
    1.5515   -2.8577   -0.7456 N   0  0  0  0  0
    0.3215   -3.6563   -0.8486 C   0  0  0  0  0
   -0.9688   -2.8533   -0.6602 C   0  0  0  0  0
   -1.0479   -1.6334   -1.5908 C   0  0  0  0  0
    0.2672   -0.8398   -1.5430 C   0  0  0  0  0
    1.5050   -1.7307   -1.6901 C   0  0  0  0  0
   -1.4965   -1.9979   -2.9850 C   0  0  0  0  0
   -0.6122   -2.2325   -3.9651 N   0  0  0  0  0
   -1.3484   -2.5160   -5.0957 O   0  0  0  0  0
   -2.6709   -2.4573   -4.8032 C   0  0  0  0  0
   -2.8305   -2.1326   -3.4655 C   0  0  0  0  0
   -4.1344   -2.0211   -2.9490 C   0  0  0  0  0
   -5.2122   -2.2442   -3.8178 C   0  0  0  0  0
   -4.9936   -2.5663   -5.1581 C   0  0  0  0  0
   -3.7141   -2.6825   -5.6938 C   0  0  0  0  0
   -6.0504   -2.7706   -5.9568 F   0  0  0  0  0
    6.0359   -3.8288    3.1681 H   0  0  0  0  0
    6.1004   -3.0443    1.5859 H   0  0  0  0  0
    4.7562   -4.1463    1.9996 H   0  0  0  0  0
    3.2446    1.9407    4.2174 H   0  0  0  0  0
    1.7117    1.1072    4.4580 H   0  0  0  0  0
    2.6172    2.1814    6.5506 H   0  0  0  0  0
    2.3103    0.4523    6.7192 H   0  0  0  0  0
    4.5305    1.0924    7.6572 H   0  0  0  0  0
    5.0251    1.7180    6.0736 H   0  0  0  0  0
    5.9140   -0.5205    6.2371 H   0  0  0  0  0
    4.5466   -2.2553    6.7158 H   0  0  0  0  0
    3.9981   -2.6149    0.3334 H   0  0  0  0  0
    3.4063   -0.9807    0.2003 H   0  0  0  0  0
    1.1260   -1.7629    1.0329 H   0  0  0  0  0
    1.8073   -3.3630    1.2770 H   0  0  0  0  0
    0.3464   -4.4806   -0.1256 H   0  0  0  0  0
    0.3039   -4.1415   -1.8329 H   0  0  0  0  0
   -1.8324   -3.5128   -0.8103 H   0  0  0  0  0
   -1.0257   -2.5081    0.3802 H   0  0  0  0  0
   -1.8285   -0.9699   -1.1916 H   0  0  0  0  0
    0.2790   -0.0647   -2.3188 H   0  0  0  0  0
    0.3234   -0.3095   -0.5838 H   0  0  0  0  0
    1.5574   -2.1424   -2.7038 H   0  0  0  0  0
    2.4034   -1.1107   -1.6184 H   0  0  0  0  0
   -4.3097   -1.7695   -1.9076 H   0  0  0  0  0
   -6.2333   -2.1675   -3.4544 H   0  0  0  0  0
   -3.5443   -2.9315   -6.7323 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 12  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
Paliperidone

>  <PubChem CID>
115237

>  <Formula>
C23H27FN4O3

>  <Molecular Weight>
426.492000

>  <IUPAC Name>
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

>  <Isomeric SMILES>
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

>  <InChI Std. ID>
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

>  <InChI Key>
PMXMIIMHBWHSKN-UHFFFAOYSA-N

