
 1-Benzo[1,3]dioxol-5-ylmethyl-4-(3-nitro-pyridin-2-yl)-piperazine

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8815    0.8694    0.2304 C   0  0  0  0  0
   -0.5291    1.4088    0.5430 C   0  0  0  0  0
   -1.5179    0.3715    0.2657 N   0  0  0  0  0
   -1.2912   -0.9340    0.8713 C   0  0  0  0  0
    0.1253   -1.4143    0.5286 C   0  0  0  0  0
    1.1509   -0.4156    0.9166 N   0  0  0  0  0
    1.3175   -0.2418    2.3808 C   0  0  0  0  0
    1.6521   -1.5381    3.0726 C   0  0  0  0  0
    2.8380   -2.2360    2.7512 C   0  0  0  0  0
    3.0933   -3.4291    3.4234 C   0  0  0  0  0
    2.2579   -3.9231    4.3457 C   0  0  0  0  0
    1.0774   -3.2800    4.6995 C   0  0  0  0  0
    0.7717   -2.0684    4.0549 C   0  0  0  0  0
    2.7510   -5.0667    4.8185 O   0  0  0  0  0
    3.9650   -5.3233    4.1727 C   0  0  0  0  0
    4.1357   -4.2487    3.2925 O   0  0  0  0  0
   -2.5715    0.5432   -0.6988 C   0  0  0  0  0
   -3.2767    1.7790   -0.8975 C   0  0  0  0  0
   -4.2155    1.8420   -1.9485 C   0  0  0  0  0
   -4.4786    0.7286   -2.7375 C   0  0  0  0  0
   -3.8113   -0.4603   -2.4824 C   0  0  0  0  0
   -2.8897   -0.5230   -1.4899 N   0  0  0  0  0
   -3.1327    2.9203   -0.0394 N   0  0  0  0  0
   -3.6073    3.9674   -0.3613 O   0  0  0  0  0
   -2.7528    2.7655    1.2096 O   0  0  0  0  0
    0.2020    0.1045   -3.9844 Cl  0  0  0  0  0
    0.9600    0.7080   -0.8674 H   0  0  0  0  0
    1.6491    1.6281    0.4988 H   0  0  0  0  0
   -0.6841    2.3166   -0.0761 H   0  0  0  0  0
   -0.5830    1.6954    1.6123 H   0  0  0  0  0
   -1.4035   -0.8471    1.9711 H   0  0  0  0  0
   -2.0320   -1.6903    0.5349 H   0  0  0  0  0
    0.3228   -2.3976    1.0048 H   0  0  0  0  0
    0.1866   -1.5814   -0.5700 H   0  0  0  0  0
    0.4049    0.1885    2.8371 H   0  0  0  0  0
    2.1447    0.4742    2.5789 H   0  0  0  0  0
    3.5304   -1.8588    2.0092 H   0  0  0  0  0
    0.4153   -3.6974    5.4466 H   0  0  0  0  0
   -0.1426   -1.5478    4.3116 H   0  0  0  0  0
    4.7943   -5.3545    4.9109 H   0  0  0  0  0
    3.9078   -6.2785    3.6094 H   0  0  0  0  0
   -4.7734    2.7510   -2.1364 H   0  0  0  0  0
   -5.2132    0.7828   -3.5300 H   0  0  0  0  0
   -4.0200   -1.3379   -3.0797 H   0  0  0  0  0
    1.1431   -0.5720   -3.2436 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  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 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  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 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 45  1  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
1-Benzo[1,3]dioxol-5-ylmethyl-4-(3-nitro-pyridin-2-yl)-piperazine

>  <PubChem CID>
17139274

>  <Formula>
C17H19ClN4O4

>  <Molecular Weight>
378.813000

>  <IUPAC Name>
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-nitropyridin-2-yl)piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C=CC=N4)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C=CC=N4)[N+](=O)[O-].Cl

>  <InChI Std. ID>
InChI=1S/C17H18N4O4.ClH/c22-21(23)14-2-1-5-18-17(14)20-8-6-19(7-9-20)11-13-3-4-15-16(10-13)25-12-24-15;/h1-5,10H,6-9,11-12H2;1H

>  <InChI Key>
HRVZOQHQFYYVDL-UHFFFAOYSA-N

