
 LASSBio-629

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.5803    1.2543    0.1405 C   0  0  0  0  0
   -0.9087    1.1286    0.5121 C   0  0  0  0  0
   -1.4388   -0.0689   -0.1290 N   0  0  0  0  0
   -0.7445   -1.3136    0.1820 C   0  0  0  0  0
    0.7401   -1.1555   -0.1756 C   0  0  0  0  0
    1.3442    0.0314    0.4824 N   0  0  0  0  0
    1.5499   -0.1005    1.9459 C   0  0  0  0  0
    2.6304   -1.1262    2.2993 C   0  0  0  0  0
    3.8239   -0.7762    1.6976 O   0  0  0  0  0
    4.9927   -1.4573    1.8284 C   0  0  0  0  0
    6.1413   -0.9547    1.1821 C   0  0  0  0  0
    7.3359   -1.6552    1.3231 C   0  0  0  0  0
    7.4248   -2.7785    2.0437 C   0  0  0  0  0
    6.3295   -3.3252    2.7030 C   0  0  0  0  0
    5.0949   -2.6570    2.5964 C   0  0  0  0  0
    8.6783   -3.2290    2.0033 O   0  0  0  0  0
    9.4361   -2.3528    1.2189 C   0  0  0  0  0
    8.5314   -1.3671    0.8095 O   0  0  0  0  0
   -2.5552   -0.0153   -1.0472 C   0  0  0  0  0
   -2.7240   -0.9945   -2.0560 C   0  0  0  0  0
   -3.8082   -0.9337   -2.9364 C   0  0  0  0  0
   -4.7453    0.0919   -2.8289 C   0  0  0  0  0
   -4.6010    1.0651   -1.8426 C   0  0  0  0  0
   -3.5182    1.0197   -0.9600 C   0  0  0  0  0
    1.8552    0.6114   -3.7269 Cl  0  0  0  0  0
    0.6544    1.4245   -0.9564 H   0  0  0  0  0
    1.0249    2.1478    0.6307 H   0  0  0  0  0
   -1.4057    2.0615    0.1874 H   0  0  0  0  0
   -1.0245    1.0423    1.6127 H   0  0  0  0  0
   -0.8492   -1.5201    1.2666 H   0  0  0  0  0
   -1.1670   -2.2010   -0.3216 H   0  0  0  0  0
    1.2939   -2.0830    0.0666 H   0  0  0  0  0
    0.8171   -1.0303   -1.2774 H   0  0  0  0  0
    0.6108   -0.3620    2.4734 H   0  0  0  0  0
    1.8976    0.8737    2.3569 H   0  0  0  0  0
    2.3250   -2.1451    1.9864 H   0  0  0  0  0
    2.7579   -1.1297    3.4043 H   0  0  0  0  0
    6.0985   -0.0473    0.5932 H   0  0  0  0  0
    6.4237   -4.2353    3.2808 H   0  0  0  0  0
    4.2348   -3.0701    3.1049 H   0  0  0  0  0
   10.2521   -1.9016    1.8225 H   0  0  0  0  0
    9.8521   -2.8849    0.3373 H   0  0  0  0  0
   -2.0167   -1.7969   -2.1928 H   0  0  0  0  0
   -3.9197   -1.6853   -3.7074 H   0  0  0  0  0
   -5.5845    0.1325   -3.5110 H   0  0  0  0  0
   -5.3336    1.8573   -1.7569 H   0  0  0  0  0
   -3.4606    1.7830   -0.1998 H   0  0  0  0  0
    2.6634    0.1918   -2.6957 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  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 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 19 20  2  0  0  0
 19 24  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
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
LASSBio-629

>  <PubChem CID>
53329444

>  <Formula>
C19H23ClN2O3

>  <Molecular Weight>
362.854000

>  <IUPAC Name>
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-phenylpiperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C19H22N2O3.ClH/c1-2-4-16(5-3-1)21-10-8-20(9-11-21)12-13-22-17-6-7-18-19(14-17)24-15-23-18;/h1-7,14H,8-13,15H2;1H

>  <InChI Key>
UKYAXRHWBLWJMO-UHFFFAOYSA-N

