
 LASSBio-771

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.3130    1.3281   -0.0132 C   0  0  0  0  0
   -1.1688    1.2457    0.3811 C   0  0  0  0  0
   -1.7465    0.0408   -0.2065 N   0  0  0  0  0
   -1.0822   -1.2110    0.1417 C   0  0  0  0  0
    0.4084   -1.0934   -0.2312 C   0  0  0  0  0
    1.0488    0.1009    0.3748 N   0  0  0  0  0
    1.2538    0.0131    1.8429 C   0  0  0  0  0
    2.3376   -1.0076    2.2328 C   0  0  0  0  0
    3.6825   -0.6856    1.6266 C   0  0  0  0  0
    4.3015   -1.5939    0.7503 C   0  0  0  0  0
    5.5539   -1.3004    0.2017 C   0  0  0  0  0
    6.1974   -0.1022    0.5236 C   0  0  0  0  0
    5.5900    0.8051    1.3951 C   0  0  0  0  0
    4.3383    0.5169    1.9467 C   0  0  0  0  0
   -2.8862    0.0840   -1.0993 C   0  0  0  0  0
   -3.2106    1.2579   -1.8238 C   0  0  0  0  0
   -4.3192    1.2893   -2.6757 C   0  0  0  0  0
   -5.1265    0.1639   -2.8221 C   0  0  0  0  0
   -4.8288   -1.0012   -2.1198 C   0  0  0  0  0
   -3.7212   -1.0484   -1.2682 C   0  0  0  0  0
    2.0453    0.7303   -3.5930 Cl  0  0  0  0  0
    0.3777    1.4579   -1.1155 H   0  0  0  0  0
    0.7820    2.2268    0.4431 H   0  0  0  0  0
   -1.6890    2.1784    0.1037 H   0  0  0  0  0
   -1.2548    1.1819    1.4859 H   0  0  0  0  0
   -1.1952   -1.3988    1.2287 H   0  0  0  0  0
   -1.4825   -2.0904   -0.3945 H   0  0  0  0  0
    0.9462   -2.0245    0.0346 H   0  0  0  0  0
    0.4805   -1.0048   -1.3379 H   0  0  0  0  0
    0.3149   -0.2452    2.3719 H   0  0  0  0  0
    1.5730    1.0031    2.2342 H   0  0  0  0  0
    2.0102   -2.0270    1.9454 H   0  0  0  0  0
    2.4439   -1.0125    3.3389 H   0  0  0  0  0
    3.8159   -2.5272    0.4940 H   0  0  0  0  0
    6.0272   -2.0029   -0.4720 H   0  0  0  0  0
    7.1677    0.1221    0.0994 H   0  0  0  0  0
    6.0911    1.7310    1.6466 H   0  0  0  0  0
    3.8839    1.2263    2.6264 H   0  0  0  0  0
   -2.6104    2.1506   -1.7618 H   0  0  0  0  0
   -4.5506    2.1922   -3.2264 H   0  0  0  0  0
   -5.9851    0.1949   -3.4805 H   0  0  0  0  0
   -5.4613   -1.8726   -2.2303 H   0  0  0  0  0
   -3.5481   -1.9666   -0.7299 H   0  0  0  0  0
    2.6705    0.4842   -2.3926 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
LASSBio-771

>  <PubChem CID>
24189271

>  <Formula>
C18H23ClN2

>  <Molecular Weight>
302.846000

>  <IUPAC Name>
1-phenyl-4-(2-phenylethyl)piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1CCC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C18H22N2.ClH/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18;/h1-10H,11-16H2;1H

>  <InChI Key>
WLIBJSQLVVRBME-UHFFFAOYSA-N

