
 CHEMBL543612

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.4114   -2.4942    4.2790 C   0  0  0  0  0
    3.9921   -1.3037    4.6717 O   0  0  0  0  0
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    9.8753   -0.1754   -1.3893 C   0  0  0  0  0
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   15.1334   -3.7135   -4.4763 C   0  0  0  0  0
   15.9074   -7.6657   -4.1709 Cl  0  0  0  0  0
    1.2081   -6.6075   -0.4148 Cl  0  0  0  0  0
    2.5847   -2.7404    4.9762 H   0  0  0  0  0
    4.1589   -3.3153    4.3132 H   0  0  0  0  0
    2.9906   -2.4013    3.2552 H   0  0  0  0  0
    5.0969    0.9137    5.4704 H   0  0  0  0  0
    6.9729    2.0834    4.3688 H   0  0  0  0  0
    7.9792    1.1768    2.3136 H   0  0  0  0  0
    5.2319   -2.1358    2.4296 H   0  0  0  0  0
    7.6167   -2.1662    1.2395 H   0  0  0  0  0
    6.4022   -1.2404    0.2359 H   0  0  0  0  0
    9.2950   -1.9842   -0.3346 H   0  0  0  0  0
    8.0294   -1.2752   -1.4500 H   0  0  0  0  0
    9.3709    0.7762   -1.6719 H   0  0  0  0  0
   10.6909    0.0664   -0.6710 H   0  0  0  0  0
   12.0052   -1.8426   -1.6063 H   0  0  0  0  0
   10.5014   -2.8169   -1.8685 H   0  0  0  0  0
   10.8641   -2.9519   -4.2571 H   0  0  0  0  0
   12.2468   -3.5954   -3.2925 H   0  0  0  0  0
   12.5195    0.2604   -5.0838 H   0  0  0  0  0
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   16.6852   -4.9487   -3.6414 H   0  0  0  0  0
   15.6199   -2.8156   -4.1448 H   0  0  0  0  0
    1.9777   -5.8186    0.4085 H   0  0  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543612

>  <PubChem CID>
45261051

>  <Formula>
C27H32Cl2N2O2

>  <Molecular Weight>
487.465000

>  <IUPAC Name>
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-[(3-methoxyphenyl)methoxy]ethyl]piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)COCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)COCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H31ClN2O2.ClH/c1-31-26-9-5-6-22(20-26)21-32-19-18-29-14-16-30(17-15-29)27(23-7-3-2-4-8-23)24-10-12-25(28)13-11-24;/h2-13,20,27H,14-19,21H2,1H3;1H

>  <InChI Key>
HRAWIHUUDZOUFA-UHFFFAOYSA-N

