
 CHEMBL539089

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.5634    3.5217   -4.5828 C   0  0  0  0  0
    7.5202    2.6288   -5.4138 C   0  0  0  0  0
    8.0560    3.4391   -6.6005 C   0  0  0  0  0
    7.6483    3.0569   -7.8992 C   0  0  0  0  0
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    8.7821    4.9548   -8.8725 C   0  0  0  0  0
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    9.9737    6.5343   -7.4660 C   0  0  0  0  0
   10.4318    6.9341   -6.2104 C   0  0  0  0  0
   10.1533    6.1616   -5.0849 C   0  0  0  0  0
    9.3859    5.0020   -5.1977 C   0  0  0  0  0
    8.8868    4.5884   -6.4526 C   0  0  0  0  0
    8.6126    2.0242   -4.6162 N   0  0  0  0  0
    8.2431    0.9619   -3.6257 C   0  0  0  0  0
    7.5148   -0.2519   -4.2746 C   0  0  0  0  0
    8.4378   -0.9976   -5.2548 C   0  0  0  0  0
    9.6717   -1.5203   -4.5054 C   0  0  0  0  0
   10.4377   -0.3679   -3.8264 C   0  0  0  0  0
    9.5308    0.4411   -2.8668 C   0  0  0  0  0
    9.2466   -0.3403   -1.6675 N   0  0  0  0  0
    9.6244   -0.0210   -0.4039 C   0  0  0  0  0
   10.2108    1.0809   -0.2465 O   0  0  0  0  0
    9.3559   -0.8055    0.8245 C   0  0  0  0  0
    9.3362   -0.1953    2.0905 C   0  0  0  0  0
    9.0453   -0.9216    3.2454 C   0  0  0  0  0
    8.7895   -2.2915    3.1640 C   0  0  0  0  0
    8.8223   -2.9331    1.9191 C   0  0  0  0  0
    9.0899   -2.1905    0.7497 C   0  0  0  0  0
    8.4242   -3.2337    4.6063 Cl  0  0  0  0  0
    8.9992   -0.0804    4.7927 Cl  0  0  0  0  0
   -2.8452    2.7651    1.6552 Cl  0  0  0  0  0
    6.0126    2.9303   -3.8221 H   0  0  0  0  0
    5.8146    3.9858   -5.2695 H   0  0  0  0  0
    7.0573    4.3650   -4.0582 H   0  0  0  0  0
    6.8917    1.8311   -5.8471 H   0  0  0  0  0
    7.0207    2.1844   -8.0491 H   0  0  0  0  0
    7.6912    3.4888  -10.0030 H   0  0  0  0  0
    9.0363    5.5329   -9.7539 H   0  0  0  0  0
   10.2035    7.1448   -8.3315 H   0  0  0  0  0
   11.0113    7.8421   -6.1091 H   0  0  0  0  0
   10.5268    6.4661   -4.1155 H   0  0  0  0  0
    9.1995    4.4382   -4.2986 H   0  0  0  0  0
    9.3569    1.6797   -5.2706 H   0  0  0  0  0
    7.5709    1.4313   -2.8769 H   0  0  0  0  0
    6.5799    0.0488   -4.7883 H   0  0  0  0  0
    7.1941   -0.9581   -3.4854 H   0  0  0  0  0
    7.8885   -1.8585   -5.7023 H   0  0  0  0  0
    8.7457   -0.3264   -6.0869 H   0  0  0  0  0
    9.3423   -2.2637   -3.7478 H   0  0  0  0  0
   10.3426   -2.0470   -5.2191 H   0  0  0  0  0
   11.3058   -0.7648   -3.2543 H   0  0  0  0  0
   10.8554    0.2804   -4.6233 H   0  0  0  0  0
   10.0935    1.3752   -2.5767 H   0  0  0  0  0
    8.7117   -1.2289   -1.7821 H   0  0  0  0  0
    9.5320    0.8676    2.1640 H   0  0  0  0  0
    8.6361   -3.9956    1.8595 H   0  0  0  0  0
    9.1126   -2.7294   -0.1931 H   0  0  0  0  0
   -2.0790    1.8858    0.9256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539089

>  <PubChem CID>
11849383

>  <Formula>
C25H27Cl3N2O

>  <Molecular Weight>
477.854000

>  <IUPAC Name>
3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC(=C(C=C4)Cl)Cl.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NC(=O)C4=CC(=C(C=C4)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C25H26Cl2N2O.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)28-23-11-4-5-12-24(23)29-25(30)18-13-14-21(26)22(27)15-18;/h2-3,6-10,13-16,23-24,28H,4-5,11-12H2,1H3,(H,29,30);1H/t16?,23-,24-;/m1./s1

>  <InChI Key>
PAFGZACCNDAGHX-JWASJDCWSA-N

