
 LASSBio-632

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.4206    1.2861    0.0490 C   0  0  0  0  0
   -1.0719    1.2032    0.4013 C   0  0  0  0  0
   -1.6287   -0.0085   -0.1902 N   0  0  0  0  0
   -0.9759   -1.2560    0.1874 C   0  0  0  0  0
    0.5177   -1.1388   -0.1628 C   0  0  0  0  0
    1.1460    0.0569    0.4510 N   0  0  0  0  0
    1.3340   -0.0316    1.9203 C   0  0  0  0  0
    2.3856   -1.0838    2.3236 C   0  0  0  0  0
    3.7644   -0.8302    1.6898 C   0  0  0  0  0
    4.3545    0.4932    2.1106 C   0  0  0  0  0
    4.6297    1.4912    1.1462 C   0  0  0  0  0
    5.1698    2.6953    1.5898 C   0  0  0  0  0
    5.4325    2.9289    2.8809 C   0  0  0  0  0
    5.1860    1.9845    3.8714 C   0  0  0  0  0
    4.6400    0.7481    3.4798 C   0  0  0  0  0
    5.9390    4.1542    3.0122 O   0  0  0  0  0
    6.0070    4.7407    1.7440 C   0  0  0  0  0
    5.5044    3.7678    0.8730 O   0  0  0  0  0
   -2.7242    0.0224   -1.1331 C   0  0  0  0  0
   -3.5708   -1.1005   -1.2987 C   0  0  0  0  0
   -4.6304   -1.0690   -2.2090 C   0  0  0  0  0
   -4.8656    0.0711   -2.9742 C   0  0  0  0  0
   -4.0442    1.1875   -2.8300 C   0  0  0  0  0
   -2.9847    1.1715   -1.9179 C   0  0  0  0  0
    1.8931    0.3676   -3.6612 Cl  0  0  0  0  0
    0.5137    1.4175   -1.0509 H   0  0  0  0  0
    0.8771    2.1844    0.5191 H   0  0  0  0  0
   -1.5898    2.1299    0.0952 H   0  0  0  0  0
   -1.1901    1.1493    1.5039 H   0  0  0  0  0
   -1.1108   -1.4332    1.2739 H   0  0  0  0  0
   -1.3667   -2.1397   -0.3501 H   0  0  0  0  0
    1.0527   -2.0691    0.1087 H   0  0  0  0  0
    0.6051   -1.0519   -1.2683 H   0  0  0  0  0
    0.3822   -0.2573    2.4412 H   0  0  0  0  0
    1.6843    0.9500    2.3085 H   0  0  0  0  0
    2.0429   -2.0990    2.0415 H   0  0  0  0  0
    2.4774   -1.0856    3.4306 H   0  0  0  0  0
    3.6629   -0.8820    0.5836 H   0  0  0  0  0
    4.4608   -1.6396    1.9977 H   0  0  0  0  0
    4.4267    1.3337    0.0946 H   0  0  0  0  0
    5.4067    2.1933    4.9099 H   0  0  0  0  0
    4.4410   -0.0050    4.2309 H   0  0  0  0  0
    5.3769    5.6546    1.7073 H   0  0  0  0  0
    7.0601    4.9827    1.4871 H   0  0  0  0  0
   -3.4400   -1.9981   -0.7142 H   0  0  0  0  0
   -5.2733   -1.9331   -2.3178 H   0  0  0  0  0
   -5.6859    0.0893   -3.6799 H   0  0  0  0  0
   -4.2258    2.0698   -3.4300 H   0  0  0  0  0
   -2.3652    2.0523   -1.8568 H   0  0  0  0  0
    2.5425    0.5060   -2.4563 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
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 40  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 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
LASSBio-632

>  <PubChem CID>
53329620

>  <Formula>
C20H25ClN2O2

>  <Molecular Weight>
360.882000

>  <IUPAC Name>
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-phenylpiperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C20H24N2O2.ClH/c1-2-6-18(7-3-1)22-13-11-21(12-14-22)10-4-5-17-8-9-19-20(15-17)24-16-23-19;/h1-3,6-9,15H,4-5,10-14,16H2;1H

>  <InChI Key>
SNQHMUTXHNMYRL-UHFFFAOYSA-N

