
 CHEMBL2373196

 77 81  0  0  0  0  0  0  0  0999 V2000
    1.0763   -0.5553    0.7210 C   0  0  0  0  0
    2.2313   -0.5872   -0.1693 N   0  0  0  0  0
    3.1275   -1.7556   -0.0656 C   0  0  0  0  0
    2.4211   -3.1329   -0.2153 C   0  0  0  0  0
    1.6214   -3.2453   -1.5359 C   0  0  0  0  0
    0.7880   -4.5409   -1.6032 C   0  0  0  0  0
    0.0792   -4.6988   -2.8805 N   0  0  0  0  0
   -0.3781   -6.0830   -3.0809 C   0  0  0  0  0
   -1.5939   -6.4766   -2.2404 C   0  0  0  0  0
   -2.7600   -5.4824   -2.3366 C   0  0  0  0  0
   -2.2684   -4.0281   -2.2511 C   0  0  0  0  0
   -1.0157   -3.7436   -3.0822 C   0  0  0  0  0
   -3.6966   -5.7443   -3.5117 C   0  0  0  0  0
   -5.0157   -6.1562   -3.2526 C   0  0  0  0  0
   -5.9200   -6.3820   -4.2950 C   0  0  0  0  0
   -5.5270   -6.1943   -5.6195 C   0  0  0  0  0
   -4.2147   -5.8088   -5.8937 C   0  0  0  0  0
   -3.3118   -5.5903   -4.8493 C   0  0  0  0  0
   -6.6839   -6.4264   -6.9849 S   0  0  0  0  0
   -7.8290   -7.2171   -6.4226 O   0  0  0  0  0
   -7.2296   -4.7009   -7.0873 C   0  0  0  0  0
    3.4029   -4.2927   -0.0692 C   0  0  0  0  0
    3.1776   -5.2772    0.9089 C   0  0  0  0  0
    3.9860   -6.4182    0.9798 C   0  0  0  0  0
    5.0416   -6.5806    0.0788 C   0  0  0  0  0
    5.2874   -5.5976   -0.8826 C   0  0  0  0  0
    4.4741   -4.4634   -0.9577 C   0  0  0  0  0
    6.0618   -7.9745    0.0861 Cl  0  0  0  0  0
    3.6016   -7.5989    2.1820 Cl  0  0  0  0  0
    2.5141    0.3742   -1.1587 C   0  0  0  0  0
    3.5484    0.3394   -1.8229 O   0  0  0  0  0
    1.5358    1.4641   -1.4668 C   0  0  0  0  0
    1.1396    2.3286   -0.4369 C   0  0  0  0  0
    0.1981    3.3262   -0.6714 C   0  0  0  0  0
   -0.3041    3.5145   -1.9547 C   0  0  0  0  0
    0.1523    2.7385   -3.0288 C   0  0  0  0  0
   -0.3035    3.0204   -4.3280 C   0  0  0  0  0
    0.1698    2.3075   -5.4266 C   0  0  0  0  0
    1.0878    1.2852   -5.2354 C   0  0  0  0  0
    1.5268    0.9719   -3.9451 C   0  0  0  0  0
    1.0890    1.6934   -2.8049 C   0  0  0  0  0
    1.0234    0.3933    1.2522 H   0  0  0  0  0
    1.1626   -1.3272    1.4901 H   0  0  0  0  0
    0.1659   -0.7080    0.1372 H   0  0  0  0  0
    3.6061   -1.6946    0.9202 H   0  0  0  0  0
    3.9338   -1.6741   -0.8013 H   0  0  0  0  0
    1.6938   -3.2180    0.6020 H   0  0  0  0  0
    2.2968   -3.1934   -2.3988 H   0  0  0  0  0
    0.9510   -2.3840   -1.6093 H   0  0  0  0  0
    0.1016   -4.5883   -0.7495 H   0  0  0  0  0
    1.4758   -5.3874   -1.4973 H   0  0  0  0  0
    0.4407   -6.7853   -2.8760 H   0  0  0  0  0
   -0.5962   -6.2297   -4.1434 H   0  0  0  0  0
   -1.9216   -7.4868   -2.5155 H   0  0  0  0  0
   -1.2801   -6.5368   -1.1893 H   0  0  0  0  0
   -3.3643   -5.6426   -1.4315 H   0  0  0  0  0
   -3.0660   -3.3326   -2.5403 H   0  0  0  0  0
   -2.0406   -3.8045   -1.2002 H   0  0  0  0  0
   -1.2698   -3.7324   -4.1463 H   0  0  0  0  0
   -0.6865   -2.7175   -2.8886 H   0  0  0  0  0
   -5.3584   -6.3047   -2.2306 H   0  0  0  0  0
   -6.9351   -6.6999   -4.0645 H   0  0  0  0  0
   -3.8783   -5.6742   -6.9187 H   0  0  0  0  0
   -2.3033   -5.2960   -5.1185 H   0  0  0  0  0
   -6.3826   -4.0589   -7.3407 H   0  0  0  0  0
   -7.6648   -4.3898   -6.1340 H   0  0  0  0  0
   -7.9867   -4.6236   -7.8711 H   0  0  0  0  0
    2.3430   -5.1766    1.6004 H   0  0  0  0  0
    6.1009   -5.7173   -1.5947 H   0  0  0  0  0
    4.6686   -3.7321   -1.7415 H   0  0  0  0  0
    1.5793    2.2497    0.5521 H   0  0  0  0  0
   -0.1288    3.9713    0.1397 H   0  0  0  0  0
   -1.0318    4.3077   -2.1196 H   0  0  0  0  0
   -1.0180    3.8233   -4.4995 H   0  0  0  0  0
   -0.1685    2.5601   -6.4283 H   0  0  0  0  0
    1.4784    0.7361   -6.0887 H   0  0  0  0  0
    2.2576    0.1709   -3.8462 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 30  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 22  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 59  1  0  0  0
 12 60  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 15 16  2  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 63  1  0  0  0
 18 64  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 65  1  0  0  0
 21 66  1  0  0  0
 21 67  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 69  1  0  0  0
 27 70  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  2  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 35  2  0  0  0
 34 72  1  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 38 39  2  0  0  0
 38 75  1  0  0  0
 39 40  1  0  0  0
 39 76  1  0  0  0
 40 41  2  0  0  0
 40 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373196

>  <PubChem CID>
73354841

>  <Formula>
C34H36Cl2N2O2S

>  <Molecular Weight>
607.634000

>  <IUPAC Name>
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=CC=C(C=C2)S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC(CC1)C2=CC=C(C=C2)S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C34H36Cl2N2O2S/c1-37(34(39)31-9-5-7-26-6-3-4-8-30(26)31)23-28(27-12-15-32(35)33(36)22-27)18-21-38-19-16-25(17-20-38)24-10-13-29(14-11-24)41(2)40/h3-15,22,25,28H,16-21,23H2,1-2H3/t28-,41?/m1/s1

>  <InChI Key>
ACNHJYRXEIAIIT-MEUHZGSUSA-N

