
 CHEMBL558789

 90 93  0  0  0  0  0  0  0  0999 V2000
   11.5263    5.9256   -4.5330 C   0  0  0  0  0
   11.3265    6.9921   -3.4392 C   0  0  0  0  0
   11.8965    8.3426   -3.8978 C   0  0  0  0  0
    9.9151    7.1262   -2.9815 N   0  0  0  0  0
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    5.6693    3.0486   -3.5600 N   0  0  0  0  0
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   -1.7540   -1.9032   -0.7224 Cl  0  0  0  0  0
   11.1941    4.9275   -4.1840 H   0  0  0  0  0
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    6.8971    3.7932   -1.9773 H   0  0  0  0  0
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    6.3635    1.6752   -5.0192 H   0  0  0  0  0
    8.3014    0.8053   -3.6551 H   0  0  0  0  0
    7.9594    1.9416   -2.3805 H   0  0  0  0  0
    4.6657    0.5056   -1.4418 H   0  0  0  0  0
    5.8369    1.7951   -1.0700 H   0  0  0  0  0
    4.1978    1.5367   -3.6859 H   0  0  0  0  0
    3.9106    2.7037   -2.3908 H   0  0  0  0  0
    5.3495   -0.2750   -4.2187 H   0  0  0  0  0
    5.3464   -1.3397   -2.7725 H   0  0  0  0  0
    7.7651   -1.9299   -3.2275 H   0  0  0  0  0
    7.6734   -0.9201   -4.7311 H   0  0  0  0  0
    5.7518   -2.3107   -5.5186 H   0  0  0  0  0
    5.9833   -3.4158   -4.1383 H   0  0  0  0  0
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    4.6552   -5.9472  -10.1441 H   0  0  0  0  0
    4.1666   -3.6322  -10.8230 H   0  0  0  0  0
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    9.4039   -7.7541   -5.5495 H   0  0  0  0  0
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    6.7086    5.4949   -6.2292 H   0  0  0  0  0
    4.9384    6.2074   -7.7929 H   0  0  0  0  0
    2.2892    6.9461   -4.4961 H   0  0  0  0  0
    4.0378    6.2484   -2.9162 H   0  0  0  0  0
   -1.2949   -0.6448   -1.0357 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL558789

>  <PubChem CID>
45263493

>  <Formula>
C35H49ClFN3O

>  <Molecular Weight>
582.245000

>  <IUPAC Name>
1-[2-(4-fluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)ethyl]-4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1CCC(CC1)C(CN2CCN(CC2)CCCCC3=C(C=CC4=CC=CC=C43)OC)C5=CC=C(C=C5)F.Cl

>  <Isomeric SMILES>
CC(C)N1CCC(CC1)C(CN2CCN(CC2)CCCCC3=C(C=CC4=CC=CC=C43)OC)C5=CC=C(C=C5)F.Cl

>  <InChI Std. ID>
InChI=1S/C35H48FN3O.ClH/c1-27(2)39-20-17-30(18-21-39)34(29-11-14-31(36)15-12-29)26-38-24-22-37(23-25-38)19-7-6-10-33-32-9-5-4-8-28(32)13-16-35(33)40-3;/h4-5,8-9,11-16,27,30,34H,6-7,10,17-26H2,1-3H3;1H

>  <InChI Key>
ISYSUUGKBGYVMF-UHFFFAOYSA-N

