
 piribedil

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.8393    1.1146   -0.3161 C   0  0  0  0  0
   -0.7067    1.2168   -0.2849 C   0  0  0  0  0
   -1.3275    0.0170   -0.8565 N   0  0  0  0  0
   -0.7947   -1.2695   -0.3912 C   0  0  0  0  0
    0.7487   -1.2743   -0.4413 C   0  0  0  0  0
    1.4129   -0.1361    0.2383 N   0  0  0  0  0
    1.2662   -0.1723    1.7031 C   0  0  0  0  0
    1.8905   -1.3956    2.3451 C   0  0  0  0  0
    1.0985   -2.2660    3.1132 C   0  0  0  0  0
    1.7018   -3.3775    3.6635 C   0  0  0  0  0
    3.0381   -3.6424    3.4839 C   0  0  0  0  0
    3.8502   -2.8098    2.7456 C   0  0  0  0  0
    3.2674   -1.6741    2.1731 C   0  0  0  0  0
    3.4272   -4.7888    4.1038 O   0  0  0  0  0
    2.1800   -5.2157    4.6898 C   0  0  0  0  0
    1.0808   -4.3217    4.4193 O   0  0  0  0  0
   -2.7182    0.0599   -0.9409 C   0  0  0  0  0
   -3.3424    1.2491   -0.8622 N   0  0  0  0  0
   -4.6832    1.2660   -0.9876 C   0  0  0  0  0
   -5.4406    0.1429   -1.1915 C   0  0  0  0  0
   -4.7300   -1.0256   -1.2566 C   0  0  0  0  0
   -3.3912   -1.0897   -1.1314 N   0  0  0  0  0
    1.1685    1.1942   -1.3612 H   0  0  0  0  0
    1.2736    1.9844    0.1928 H   0  0  0  0  0
   -0.9844    2.1085   -0.8606 H   0  0  0  0  0
   -1.0453    1.3650    0.7482 H   0  0  0  0  0
   -1.1355   -1.4738    0.6324 H   0  0  0  0  0
   -1.1402   -2.0927   -1.0301 H   0  0  0  0  0
    1.1230   -2.2311   -0.0613 H   0  0  0  0  0
    1.0572   -1.2510   -1.4953 H   0  0  0  0  0
    0.2163   -0.0950    2.0078 H   0  0  0  0  0
    1.7726    0.6999    2.1372 H   0  0  0  0  0
    0.0408   -2.0871    3.2692 H   0  0  0  0  0
    4.9019   -3.0311    2.6071 H   0  0  0  0  0
    3.8792   -1.0045    1.5713 H   0  0  0  0  0
    1.9290   -6.2080    4.2967 H   0  0  0  0  0
    2.3106   -5.2913    5.7756 H   0  0  0  0  0
   -5.1407    2.2484   -0.9195 H   0  0  0  0  0
   -6.5145    0.1765   -1.2957 H   0  0  0  0  0
   -5.2242   -1.9785   -1.4193 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
piribedil

>  <PubChem CID>
4850

>  <Formula>
C16H18N4O2

>  <Molecular Weight>
298.346000

>  <IUPAC Name>
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

>  <InChI Key>
OQDPVLVUJFGPGQ-UHFFFAOYSA-N

