
 Piribedil mesylate

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.1100   -0.1075   -4.0580 C   0  0  0  0  0
    3.5880   -0.5432   -3.1698 S   0  0  0  0  0
    3.3861   -1.7899   -2.4690 O   0  0  0  0  0
    4.7406   -0.2986   -4.0075 O   0  0  0  0  0
    3.5698    0.6562   -2.0895 O   0  0  0  0  0
    0.7061    1.1788    0.6080 C   0  0  0  0  0
   -0.3444    1.6244   -0.4387 C   0  0  0  0  0
   -0.5413    0.6099   -1.4843 N   0  0  0  0  0
   -0.6328   -0.7893   -1.0336 C   0  0  0  0  0
    0.4413   -1.1172    0.0253 C   0  0  0  0  0
    0.5040   -0.1773    1.1699 N   0  0  0  0  0
   -0.7000   -0.2164    2.0175 C   0  0  0  0  0
   -0.9579   -1.5655    2.6564 C   0  0  0  0  0
   -2.1601   -2.2468    2.3984 C   0  0  0  0  0
   -2.3489   -3.4779    2.9887 C   0  0  0  0  0
   -1.4056   -4.0386    3.8161 C   0  0  0  0  0
   -0.2184   -3.3996    4.1003 C   0  0  0  0  0
    0.0039   -2.1500    3.5129 C   0  0  0  0  0
   -1.7878   -5.2551    4.2875 O   0  0  0  0  0
   -3.0716   -5.4031    3.6472 C   0  0  0  0  0
   -3.4439   -4.2698    2.8355 O   0  0  0  0  0
   -1.5327    0.9450   -2.4133 C   0  0  0  0  0
   -2.0216   -0.0209   -3.2119 N   0  0  0  0  0
   -2.9834    0.3137   -4.0928 C   0  0  0  0  0
   -3.4836    1.5819   -4.2206 C   0  0  0  0  0
   -2.9221    2.5093   -3.3833 C   0  0  0  0  0
   -1.9554    2.2195   -2.4913 N   0  0  0  0  0
    2.2119    0.9088   -4.4396 H   0  0  0  0  0
    1.2607   -0.1918   -3.3836 H   0  0  0  0  0
    1.9967   -0.8108   -4.8870 H   0  0  0  0  0
    4.4183    1.1424   -2.1720 H   0  0  0  0  0
    1.6986    1.2046    0.1384 H   0  0  0  0  0
    0.7488    1.9162    1.4189 H   0  0  0  0  0
    0.0132    2.5610   -0.8855 H   0  0  0  0  0
   -1.2917    1.8389    0.0726 H   0  0  0  0  0
   -1.6286   -0.9915   -0.6183 H   0  0  0  0  0
   -0.4774   -1.4740   -1.8774 H   0  0  0  0  0
    0.3104   -2.1484    0.3725 H   0  0  0  0  0
    1.4245   -1.1092   -0.4639 H   0  0  0  0  0
   -1.5958    0.0984    1.4694 H   0  0  0  0  0
   -0.5833    0.5032    2.8389 H   0  0  0  0  0
   -2.9222   -1.8322    1.7475 H   0  0  0  0  0
    0.5205   -3.8536    4.7497 H   0  0  0  0  0
    0.9400   -1.6271    3.7046 H   0  0  0  0  0
   -3.0459   -6.2950    3.0109 H   0  0  0  0  0
   -3.8355   -5.5450    4.4203 H   0  0  0  0  0
   -3.3497   -0.5019   -4.7090 H   0  0  0  0  0
   -4.2597    1.8320   -4.9286 H   0  0  0  0  0
   -3.2400    3.5476   -3.3991 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 31  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
Piribedil mesylate

>  <PubChem CID>
198284

>  <Formula>
C17H22N4O5S

>  <Molecular Weight>
394.446000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C16H18N4O2.CH4O3S/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;1-5(2,3)4/h1-5,10H,6-9,11-12H2;1H3,(H,2,3,4)

>  <InChI Key>
DEZKFCIOSKCCHK-UHFFFAOYSA-N

