
 CHEMBL537870

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.7324    3.1245   -4.9378 C   0  0  0  0  0
    7.2728    2.8312   -3.5029 C   0  0  0  0  0
    5.9827    3.6073   -3.2235 C   0  0  0  0  0
    4.7352    3.0350   -3.5501 C   0  0  0  0  0
    3.5436    3.7095   -3.3073 C   0  0  0  0  0
    3.5707    4.9849   -2.7578 C   0  0  0  0  0
    4.7861    5.6123   -2.4575 C   0  0  0  0  0
    4.7767    6.9166   -1.9339 C   0  0  0  0  0
    5.9628    7.5840   -1.6406 C   0  0  0  0  0
    7.1753    6.9512   -1.8647 C   0  0  0  0  0
    7.1997    5.6510   -2.3783 C   0  0  0  0  0
    6.0147    4.9373   -2.6889 C   0  0  0  0  0
    7.2004    1.3630   -3.3527 N   0  0  0  0  0
    6.8532    0.8824   -1.9991 C   0  0  0  0  0
    6.6053   -0.6409   -2.1021 C   0  0  0  0  0
    7.8850   -1.4347   -2.3668 C   0  0  0  0  0
    8.9431   -1.1579   -1.3049 C   0  0  0  0  0
    9.2173    0.3366   -1.1488 C   0  0  0  0  0
    7.9432    1.1618   -0.9169 C   0  0  0  0  0
    7.4283    0.9407    0.4401 N   0  0  0  0  0
    6.6918    1.9172    1.0809 C   0  0  0  0  0
    6.4461    3.0102    0.5857 O   0  0  0  0  0
    6.1719    1.5966    2.4381 C   0  0  0  0  0
    6.7797    0.6465    3.2661 C   0  0  0  0  0
    6.2760    0.4133    4.5520 C   0  0  0  0  0
    5.1704    1.1351    5.0188 C   0  0  0  0  0
    4.5710    2.0921    4.1972 C   0  0  0  0  0
    5.0716    2.3234    2.9135 C   0  0  0  0  0
    4.5102    0.9026    6.5977 Cl  0  0  0  0  0
    7.0778   -0.7748    5.5188 Cl  0  0  0  0  0
    8.6876    2.6309   -5.1515 H   0  0  0  0  0
    7.8771    4.1995   -5.0956 H   0  0  0  0  0
    7.0010    2.7792   -5.6785 H   0  0  0  0  0
    8.0686    3.1708   -2.8378 H   0  0  0  0  0
    4.6756    2.0441   -3.9899 H   0  0  0  0  0
    2.5930    3.2412   -3.5461 H   0  0  0  0  0
    2.6276    5.4953   -2.5746 H   0  0  0  0  0
    3.8344    7.4293   -1.7532 H   0  0  0  0  0
    5.9373    8.5929   -1.2387 H   0  0  0  0  0
    8.1075    7.4619   -1.6386 H   0  0  0  0  0
    8.1789    5.2083   -2.5331 H   0  0  0  0  0
    6.5463    0.9914   -4.0371 H   0  0  0  0  0
    5.9050    1.3319   -1.6837 H   0  0  0  0  0
    5.8755   -0.8566   -2.8927 H   0  0  0  0  0
    6.1508   -0.9975   -1.1692 H   0  0  0  0  0
    7.6556   -2.5062   -2.3829 H   0  0  0  0  0
    8.2852   -1.1856   -3.3571 H   0  0  0  0  0
    8.6147   -1.5774   -0.3464 H   0  0  0  0  0
    9.8731   -1.6745   -1.5692 H   0  0  0  0  0
    9.9189    0.4880   -0.3196 H   0  0  0  0  0
    9.7190    0.6992   -2.0546 H   0  0  0  0  0
    8.2265    2.2192   -0.9506 H   0  0  0  0  0
    7.4001   -0.0080    0.7852 H   0  0  0  0  0
    7.6624    0.1057    2.9379 H   0  0  0  0  0
    3.7192    2.6693    4.5504 H   0  0  0  0  0
    4.6058    3.0823    2.2846 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
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 15 45  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
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 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537870

>  <PubChem CID>
44414943

>  <Formula>
C25H26Cl2N2O

>  <Molecular Weight>
441.396000

>  <IUPAC Name>
3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

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

>  <Isomeric SMILES>
C[C@H](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/C25H26Cl2N2O/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)/t16-,23+,24+/m1/s1

>  <InChI Key>
PMYMENPPVGYIAN-XRJVTAMDSA-N

