
 CHEMBL543615

 70 72  0  0  0  0  0  0  0  0999 V2000
    2.2317    6.4453   -9.7724 C   0  0  0  0  0
    2.1379    7.1395   -8.4073 C   0  0  0  0  0
    0.7683    6.8906   -7.7631 C   0  0  0  0  0
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    6.4551    5.4498   -4.8448 C   0  0  0  0  0
    6.3444    6.1240   -3.6068 O   0  0  0  0  0
    7.3801    5.6924   -2.7449 C   0  0  0  0  0
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    7.4457    7.9878   -1.7163 N   0  0  0  0  0
    8.6877    8.4143   -2.3843 C   0  0  0  0  0
    8.5875    9.9038   -2.7170 C   0  0  0  0  0
    8.4110   10.7332   -1.4928 N   0  0  0  0  0
    7.2205   10.2366   -0.7506 C   0  0  0  0  0
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    8.3775   14.1461    1.3980 C   0  0  0  0  0
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    6.5143   13.5522   -0.6016 C   0  0  0  0  0
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   11.5846   13.9752   -3.9255 C   0  0  0  0  0
   11.7941   12.8619   -3.1082 C   0  0  0  0  0
   10.7210   12.2721   -2.4370 C   0  0  0  0  0
   12.9333   14.7079   -4.7760 Cl  0  0  0  0  0
   -0.8901   -2.6197   -1.3027 Cl  0  0  0  0  0
    3.2128    6.6647  -10.2445 H   0  0  0  0  0
    1.4313    6.8195  -10.4460 H   0  0  0  0  0
    2.1190    5.3448   -9.6752 H   0  0  0  0  0
    2.2238    8.2345   -8.5871 H   0  0  0  0  0
    0.5978    5.8084   -7.5819 H   0  0  0  0  0
   -0.0401    7.2666   -8.4259 H   0  0  0  0  0
    0.7020    7.4305   -6.7943 H   0  0  0  0  0
    4.1113    8.6689   -7.2783 H   0  0  0  0  0
    5.9240    7.9593   -5.7755 H   0  0  0  0  0
    4.4928    3.8970   -5.9667 H   0  0  0  0  0
    2.6827    4.5989   -7.4619 H   0  0  0  0  0
    7.4144    5.7074   -5.3495 H   0  0  0  0  0
    6.4045    4.3474   -4.6885 H   0  0  0  0  0
    8.3766    5.7727   -3.2310 H   0  0  0  0  0
    7.2217    4.6295   -2.4530 H   0  0  0  0  0
    8.2164    6.2066   -0.8005 H   0  0  0  0  0
    6.4233    6.3100   -0.9348 H   0  0  0  0  0
    8.8207    7.8880   -3.3500 H   0  0  0  0  0
    9.5773    8.2170   -1.7432 H   0  0  0  0  0
    7.7281   10.0442   -3.4127 H   0  0  0  0  0
    9.5097   10.1788   -3.2640 H   0  0  0  0  0
    6.2932   10.4194   -1.3403 H   0  0  0  0  0
    7.1265   10.7564    0.2267 H   0  0  0  0  0
    6.3854    8.4354    0.0799 H   0  0  0  0  0
    8.1822    8.5379    0.2160 H   0  0  0  0  0
    7.3684   12.1741   -2.6156 H   0  0  0  0  0
    9.7641   12.9635    0.2607 H   0  0  0  0  0
    9.0976   14.3832    2.1701 H   0  0  0  0  0
    6.7836   15.2551    2.3301 H   0  0  0  0  0
    5.1303   14.7164    0.5655 H   0  0  0  0  0
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    8.2300   14.3397   -3.5179 H   0  0  0  0  0
   10.1338   15.3694   -4.6980 H   0  0  0  0  0
   12.7898   12.4542   -2.9918 H   0  0  0  0  0
   10.9064   11.4132   -1.8043 H   0  0  0  0  0
   -1.4917   -1.5747   -1.9648 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543615

>  <PubChem CID>
45261124

>  <Formula>
C29H36Cl2N2O

>  <Molecular Weight>
499.520000

>  <IUPAC Name>
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-[(4-propan-2-ylphenyl)methoxy]ethyl]piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)COCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)COCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C29H35ClN2O.ClH/c1-23(2)25-10-8-24(9-11-25)22-33-21-20-31-16-18-32(19-17-31)29(26-6-4-3-5-7-26)27-12-14-28(30)15-13-27;/h3-15,23,29H,16-22H2,1-2H3;1H

>  <InChI Key>
VTWOPQWFOVMTRA-UHFFFAOYSA-N

