
 LASSBio-730

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.2491    1.3342    0.0875 C   0  0  0  0  0
   -1.2590    1.1863    0.3821 C   0  0  0  0  0
   -1.7469   -0.0063   -0.3008 N   0  0  0  0  0
   -1.0478   -1.2482    0.0079 C   0  0  0  0  0
    0.4377   -1.0596   -0.3076 C   0  0  0  0  0
    1.0056    0.1031    0.4203 N   0  0  0  0  0
    1.1578   -0.0656    1.8893 C   0  0  0  0  0
    2.0018   -1.2861    2.2904 C   0  0  0  0  0
    3.4063   -1.2597    1.6662 C   0  0  0  0  0
    4.2262   -2.5014    2.0552 C   0  0  0  0  0
    3.5883   -3.7838    1.5688 C   0  0  0  0  0
    3.1736   -4.7633    2.4881 C   0  0  0  0  0
    2.5737   -5.9434    2.0369 C   0  0  0  0  0
    2.3846   -6.1552    0.6687 C   0  0  0  0  0
    2.7972   -5.1888   -0.2520 C   0  0  0  0  0
    3.3983   -4.0076    0.1931 C   0  0  0  0  0
   -2.8269    0.0492   -1.2597 C   0  0  0  0  0
   -3.8186    1.0555   -1.1765 C   0  0  0  0  0
   -4.8693    1.1003   -2.0974 C   0  0  0  0  0
   -4.9497    0.1560   -3.1189 C   0  0  0  0  0
   -3.9811   -0.8403   -3.2233 C   0  0  0  0  0
   -2.9299   -0.9010   -2.3041 C   0  0  0  0  0
    1.9837    0.5195   -3.7234 Cl  0  0  0  0  0
    0.3735    1.5420   -0.9986 H   0  0  0  0  0
    0.6629    2.2119    0.6304 H   0  0  0  0  0
   -1.7543    2.1185    0.0503 H   0  0  0  0  0
   -1.4326    1.0817    1.4726 H   0  0  0  0  0
   -1.1739   -1.4777    1.0865 H   0  0  0  0  0
   -1.4438   -2.1284   -0.5289 H   0  0  0  0  0
    1.0025   -1.9891   -0.1025 H   0  0  0  0  0
    0.5410   -0.8850   -1.4007 H   0  0  0  0  0
    0.1746   -0.1546    2.3936 H   0  0  0  0  0
    1.6614    0.8372    2.3003 H   0  0  0  0  0
    1.4648   -2.2128    2.0050 H   0  0  0  0  0
    2.0961   -1.3019    3.3983 H   0  0  0  0  0
    3.9419   -0.3510    2.0172 H   0  0  0  0  0
    3.3317   -1.2024    0.5600 H   0  0  0  0  0
    4.3397   -2.5151    3.1617 H   0  0  0  0  0
    5.2430   -2.4208    1.6145 H   0  0  0  0  0
    3.3101   -4.6113    3.5515 H   0  0  0  0  0
    2.2535   -6.6935    2.7486 H   0  0  0  0  0
    1.9186   -7.0686    0.3218 H   0  0  0  0  0
    2.6505   -5.3543   -1.3115 H   0  0  0  0  0
    3.7131   -3.2682   -0.5319 H   0  0  0  0  0
   -3.8076    1.7940   -0.3896 H   0  0  0  0  0
   -5.6265    1.8695   -2.0145 H   0  0  0  0  0
   -5.7641    0.1960   -3.8307 H   0  0  0  0  0
   -4.0423   -1.5692   -4.0212 H   0  0  0  0  0
   -2.1949   -1.6792   -2.4374 H   0  0  0  0  0
    2.6886    0.4799   -2.5428 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 17  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  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 23 50  1  0  0  0
M  END

>  <Chemical Name>
LASSBio-730

>  <PubChem CID>
53329786

>  <Formula>
C20H27ClN2

>  <Molecular Weight>
330.900000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1CCCCC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C20H26N2.ClH/c1-3-9-19(10-4-1)11-7-8-14-21-15-17-22(18-16-21)20-12-5-2-6-13-20;/h1-6,9-10,12-13H,7-8,11,14-18H2;1H

>  <InChI Key>
LKZNLUKOZBPZKU-UHFFFAOYSA-N

