
 LASSBio-728

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.0668    1.9908   -0.7034 C   0  0  0  0  0
   -1.2841    1.9413   -1.4265 C   0  0  0  0  0
   -1.1456    1.1140   -2.6206 N   0  0  0  0  0
   -0.6595   -0.2441   -2.3991 C   0  0  0  0  0
    0.6796   -0.1683   -1.6351 C   0  0  0  0  0
    0.5678    0.6295   -0.3896 N   0  0  0  0  0
   -0.1866   -0.1040    0.6596 C   0  0  0  0  0
   -0.2151    0.6118    2.0142 C   0  0  0  0  0
    1.0691    0.8371    2.4725 O   0  0  0  0  0
    1.3751    1.4367    3.6550 C   0  0  0  0  0
    0.3821    1.9422    4.5245 C   0  0  0  0  0
    0.7463    2.5504    5.7297 C   0  0  0  0  0
    2.0926    2.6593    6.0812 C   0  0  0  0  0
    3.0809    2.1617    5.2279 C   0  0  0  0  0
    2.7234    1.5536    4.0198 C   0  0  0  0  0
   -1.4441    1.6148   -3.9436 C   0  0  0  0  0
   -1.8082    0.7306   -4.9895 C   0  0  0  0  0
   -2.1144    1.2164   -6.2638 C   0  0  0  0  0
   -2.0598    2.5834   -6.5267 C   0  0  0  0  0
   -1.7000    3.4720   -5.5161 C   0  0  0  0  0
   -1.3973    3.0001   -4.2358 C   0  0  0  0  0
    2.2598    1.8430   -4.9078 Cl  0  0  0  0  0
    0.7998    2.4992   -1.3686 H   0  0  0  0  0
    0.0020    2.6201    0.2051 H   0  0  0  0  0
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   -2.0463    1.4890   -0.7592 H   0  0  0  0  0
   -1.4084   -0.8099   -1.8082 H   0  0  0  0  0
   -0.4740   -0.8058   -3.3336 H   0  0  0  0  0
    1.0540   -1.1923   -1.4162 H   0  0  0  0  0
    1.4340    0.3120   -2.2963 H   0  0  0  0  0
    0.2991   -1.0914    0.8245 H   0  0  0  0  0
   -1.2339   -0.2975    0.3535 H   0  0  0  0  0
   -0.7568   -0.0380    2.7365 H   0  0  0  0  0
   -0.7727    1.5674    1.9368 H   0  0  0  0  0
   -0.6678    1.8709    4.2779 H   0  0  0  0  0
   -0.0180    2.9370    6.3922 H   0  0  0  0  0
    2.3717    3.1301    7.0157 H   0  0  0  0  0
    4.1241    2.2463    5.5028 H   0  0  0  0  0
    3.4959    1.1705    3.3651 H   0  0  0  0  0
   -1.8871   -0.3334   -4.8285 H   0  0  0  0  0
   -2.4008    0.5285   -7.0488 H   0  0  0  0  0
   -2.2977    2.9546   -7.5152 H   0  0  0  0  0
   -1.6537    4.5332   -5.7245 H   0  0  0  0  0
   -1.1080    3.7276   -3.4945 H   0  0  0  0  0
    2.1853    0.4695   -4.9205 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
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 12 13  2  0  0  0
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 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
LASSBio-728

>  <PubChem CID>
24213620

>  <Formula>
C18H23ClN2O

>  <Molecular Weight>
318.845000

>  <IUPAC Name>
1-(2-phenoxyethyl)-4-phenylpiperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CCOC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCOC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C18H22N2O.ClH/c1-3-7-17(8-4-1)20-13-11-19(12-14-20)15-16-21-18-9-5-2-6-10-18;/h1-10H,11-16H2;1H

>  <InChI Key>
OCVNOMYQTIPDCQ-UHFFFAOYSA-N

