
 MLS001150220

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.8157    1.1019   -0.2988 C   0  0  0  0  0
   -0.7260    1.2196   -0.3350 C   0  0  0  0  0
   -1.3215    0.0681   -1.0193 N   0  0  0  0  0
   -0.8372   -1.2535   -0.6052 C   0  0  0  0  0
    0.7072   -1.2837   -0.5376 C   0  0  0  0  0
    1.3535   -0.1799    0.2247 N   0  0  0  0  0
    1.1136   -0.2938    1.6791 C   0  0  0  0  0
    1.9020   -1.4103    2.3404 C   0  0  0  0  0
    1.3453   -2.0571    3.4595 C   0  0  0  0  0
    2.0931   -3.0260    4.0985 C   0  0  0  0  0
    3.3574   -3.3643    3.6787 C   0  0  0  0  0
    3.9477   -2.7509    2.5983 C   0  0  0  0  0
    3.2109   -1.7684    1.9370 C   0  0  0  0  0
    3.8154   -1.1708    0.8638 O   0  0  0  0  0
    3.9164   -4.3366    4.4479 O   0  0  0  0  0
    2.8631   -4.5643    5.4062 C   0  0  0  0  0
    1.7000   -3.7382    5.1887 O   0  0  0  0  0
   -2.7074    0.1392   -1.1701 C   0  0  0  0  0
   -3.3867   -0.9870   -1.4525 N   0  0  0  0  0
   -4.7186   -0.8949   -1.6264 C   0  0  0  0  0
   -5.4153    0.2794   -1.5239 C   0  0  0  0  0
   -4.6519    1.3779   -1.2301 C   0  0  0  0  0
   -3.3175    1.3322   -1.0523 N   0  0  0  0  0
    1.1970    1.2252   -1.3214 H   0  0  0  0  0
    1.2336    1.9415    0.2704 H   0  0  0  0  0
   -0.9668    2.1525   -0.8606 H   0  0  0  0  0
   -1.1140    1.2986    0.6887 H   0  0  0  0  0
   -1.2550   -1.5220    0.3734 H   0  0  0  0  0
   -1.1423   -2.0248   -1.3236 H   0  0  0  0  0
    1.0326   -2.2579   -0.1543 H   0  0  0  0  0
    1.0955   -1.2353   -1.5642 H   0  0  0  0  0
    0.0461   -0.4071    1.9008 H   0  0  0  0  0
    1.4425    0.6309    2.1720 H   0  0  0  0  0
    0.3570   -1.8054    3.8300 H   0  0  0  0  0
    4.9452   -3.0181    2.2718 H   0  0  0  0  0
    3.1200   -0.6507    0.4027 H   0  0  0  0  0
    3.2537   -4.3627    6.4104 H   0  0  0  0  0
    2.5604   -5.6163    5.3518 H   0  0  0  0  0
   -5.2191   -1.8295   -1.8609 H   0  0  0  0  0
   -6.4843    0.3351   -1.6669 H   0  0  0  0  0
   -5.0981    2.3621   -1.1264 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
MLS001150220

>  <PubChem CID>
7480032

>  <Formula>
C16H18N4O3

>  <Molecular Weight>
314.345000

>  <IUPAC Name>
6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2O)OCO3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2O)OCO3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C16H18N4O3/c21-13-9-15-14(22-11-23-15)8-12(13)10-19-4-6-20(7-5-19)16-17-2-1-3-18-16/h1-3,8-9,21H,4-7,10-11H2

>  <InChI Key>
ARCOXMPSRJYGRO-UHFFFAOYSA-N

