
 LASSBio-719B

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.3354    0.8840   -0.0427 C   0  0  0  0  0
   -1.1762    1.0341    0.2042 C   0  0  0  0  0
   -1.8692   -0.1131   -0.3753 N   0  0  0  0  0
   -1.4258   -1.4198    0.0965 C   0  0  0  0  0
    0.0804   -1.5380   -0.1764 C   0  0  0  0  0
    0.8463   -0.4240    0.4346 N   0  0  0  0  0
    0.9442   -0.4864    1.9123 C   0  0  0  0  0
    1.5463   -1.7890    2.3797 C   0  0  0  0  0
    0.8173   -2.6413    3.2278 C   0  0  0  0  0
    1.3688   -3.8544    3.6479 C   0  0  0  0  0
    2.6483   -4.2256    3.2267 C   0  0  0  0  0
    3.3799   -3.3823    2.3853 C   0  0  0  0  0
    2.8330   -2.1663    1.9619 C   0  0  0  0  0
   -2.8959    0.0262   -1.3843 C   0  0  0  0  0
   -2.9674    1.1767   -2.2082 C   0  0  0  0  0
   -3.9622    1.2981   -3.1826 C   0  0  0  0  0
   -4.9056    0.2868   -3.3557 C   0  0  0  0  0
   -4.8580   -0.8519   -2.5560 C   0  0  0  0  0
   -3.8665   -0.9884   -1.5814 C   0  0  0  0  0
    2.1653    0.1892   -3.6087 Cl  0  0  0  0  0
    0.5160    0.9623   -1.1362 H   0  0  0  0  0
    0.8875    1.7209    0.4383 H   0  0  0  0  0
   -1.5290    2.0111   -0.1698 H   0  0  0  0  0
   -1.3775    1.0553    1.2945 H   0  0  0  0  0
   -1.6316   -1.5160    1.1829 H   0  0  0  0  0
   -1.9100   -2.2680   -0.4195 H   0  0  0  0  0
    0.4556   -2.5243    0.1678 H   0  0  0  0  0
    0.2395   -1.5134   -1.2775 H   0  0  0  0  0
   -0.0491   -0.3413    2.3832 H   0  0  0  0  0
    1.6004    0.3361    2.2721 H   0  0  0  0  0
   -0.1771   -2.3680    3.5581 H   0  0  0  0  0
    0.8023   -4.5082    4.2988 H   0  0  0  0  0
    3.0721   -5.1668    3.5518 H   0  0  0  0  0
    4.3704   -3.6724    2.0591 H   0  0  0  0  0
    3.4055   -1.5214    1.3070 H   0  0  0  0  0
   -2.2504    1.9779   -2.1290 H   0  0  0  0  0
   -3.9990    2.1801   -3.8091 H   0  0  0  0  0
   -5.6746    0.3867   -4.1106 H   0  0  0  0  0
   -5.5951   -1.6339   -2.6883 H   0  0  0  0  0
   -3.8867   -1.8798   -0.9752 H   0  0  0  0  0
    2.4467   -0.2460   -2.3346 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
LASSBio-719B

>  <PubChem CID>
53329618

>  <Formula>
C17H21ClN2

>  <Molecular Weight>
288.819000

>  <IUPAC Name>
1-benzyl-4-phenylpiperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C17H20N2.ClH/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17;/h1-10H,11-15H2;1H

>  <InChI Key>
VOVOIMFUPLQNCT-UHFFFAOYSA-N

