
 CHEMBL539341

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.4874    1.0365   -0.2459 C   0  0  0  0  0
    2.9081    1.5956   -0.1277 C   0  0  0  0  0
    3.3321    1.5790    1.3525 C   0  0  0  0  0
    3.9596    0.4277    1.8795 C   0  0  0  0  0
    4.3578    0.3687    3.2124 C   0  0  0  0  0
    4.1306    1.4411    4.0644 C   0  0  0  0  0
    3.4878    2.5917    3.5959 C   0  0  0  0  0
    3.2437    3.6541    4.4807 C   0  0  0  0  0
    2.5889    4.8013    4.0396 C   0  0  0  0  0
    2.1711    4.9012    2.7154 C   0  0  0  0  0
    2.4070    3.8581    1.8165 C   0  0  0  0  0
    3.0753    2.6797    2.2348 C   0  0  0  0  0
    3.8058    0.8479   -1.0384 N   0  0  0  0  0
    5.2349    1.2445   -1.0507 C   0  0  0  0  0
    5.9958    0.3173   -2.0352 C   0  0  0  0  0
    5.5178    0.5438   -3.4766 C   0  0  0  0  0
    5.7198    2.0103   -3.8819 C   0  0  0  0  0
    4.9689    2.9454   -2.9195 C   0  0  0  0  0
    5.4438    2.7390   -1.4583 C   0  0  0  0  0
    6.8436    3.1305   -1.2888 N   0  0  0  0  0
    7.2572    4.4313   -1.3738 C   0  0  0  0  0
    6.4363    5.3135   -1.5892 O   0  0  0  0  0
    8.6904    4.8180   -1.1483 C   0  0  0  0  0
    9.7337    3.8640   -1.1060 C   0  0  0  0  0
   11.0534    4.2658   -0.8792 C   0  0  0  0  0
   11.3560    5.6142   -0.6857 C   0  0  0  0  0
   10.3386    6.5687   -0.7298 C   0  0  0  0  0
    9.0173    6.1778   -0.9653 C   0  0  0  0  0
   13.0129    6.1081   -0.3885 Cl  0  0  0  0  0
   -0.6336   -1.6189   -3.0089 Cl  0  0  0  0  0
    1.1510    1.0780   -1.3039 H   0  0  0  0  0
    0.7837    1.6374    0.3690 H   0  0  0  0  0
    1.4520   -0.0190    0.0995 H   0  0  0  0  0
    2.8480    2.6237   -0.5166 H   0  0  0  0  0
    4.1524   -0.4347    1.2597 H   0  0  0  0  0
    4.8468   -0.5209    3.5885 H   0  0  0  0  0
    4.4463    1.3694    5.0991 H   0  0  0  0  0
    3.5556    3.5909    5.5168 H   0  0  0  0  0
    2.3997    5.6144    4.7287 H   0  0  0  0  0
    1.6563    5.7931    2.3814 H   0  0  0  0  0
    2.0490    3.9929    0.8108 H   0  0  0  0  0
    3.7229   -0.1805   -0.8630 H   0  0  0  0  0
    5.6619    1.0903   -0.0375 H   0  0  0  0  0
    5.8431   -0.7465   -1.7517 H   0  0  0  0  0
    7.0885    0.5026   -1.9926 H   0  0  0  0  0
    6.0851   -0.1170   -4.1665 H   0  0  0  0  0
    4.4403    0.2812   -3.5598 H   0  0  0  0  0
    6.8049    2.2540   -3.8690 H   0  0  0  0  0
    5.3454    2.1606   -4.9173 H   0  0  0  0  0
    5.1097    3.9971   -3.2417 H   0  0  0  0  0
    3.8805    2.7264   -2.9855 H   0  0  0  0  0
    4.8540    3.3806   -0.7728 H   0  0  0  0  0
    7.5187    2.4091   -1.0170 H   0  0  0  0  0
    9.5526    2.8121   -1.2572 H   0  0  0  0  0
   11.8419    3.5241   -0.8519 H   0  0  0  0  0
   10.5702    7.6157   -0.5788 H   0  0  0  0  0
    8.2464    6.9378   -0.9880 H   0  0  0  0  0
   -0.2436   -0.3250   -3.2650 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 56  1  0  0  0
 28 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539341

>  <PubChem CID>
45265812

>  <Formula>
C25H28Cl2N2O

>  <Molecular Weight>
443.412000

>  <IUPAC Name>
4-chloro-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

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

>  <InChI Std. ID>
InChI=1S/C25H27ClN2O.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19;/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29);1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
KZPHZSFSFANQIS-NSCKWKRSSA-N

