
 CHEMBL1952100

 86 89  0  0  0  0  0  0  0  0999 V2000
    5.2819    2.9493   -2.2666 C   0  0  0  0  0
    4.9487    3.2138   -0.8083 C   0  0  0  0  0
    3.9333    2.3072   -0.2645 N   0  0  0  0  0
    2.4995    2.7119   -0.2247 C   0  0  0  0  0
    2.2425    4.1361    0.2893 C   0  0  0  0  0
    2.0872    5.1741   -0.8200 C   0  0  0  0  0
    1.1138    4.8035   -1.8495 N   0  0  0  0  0
    1.5022    3.5295   -2.4666 C   0  0  0  0  0
    1.7013    2.3672   -1.4930 C   0  0  0  0  0
   -0.2872    4.8170   -1.4024 C   0  0  0  0  0
   -0.7612    6.2442   -1.0763 C   0  0  0  0  0
   -2.2641    6.3513   -0.7155 C   0  0  0  0  0
   -2.7189    5.4428    0.4823 C   0  0  0  0  0
   -1.8499    5.4107    1.7535 C   0  0  0  0  0
   -2.2664    6.3228    2.9001 C   0  0  0  0  0
   -3.7186    6.3333    3.1313 N   0  0  0  0  0
   -4.5358    6.5572    1.9221 C   0  0  0  0  0
   -4.2135    5.5411    0.8362 C   0  0  0  0  0
   -4.3514    5.3718    4.3669 S   0  0  0  0  0
   -5.7864    5.5682    4.4093 O   0  0  0  0  0
   -3.7770    4.0510    4.2387 O   0  0  0  0  0
   -3.6676    6.1553    5.8172 C   0  0  0  0  0
   -2.6464    7.8268   -0.6744 C   0  0  0  0  0
   -2.1531    8.7062    0.2964 C   0  0  0  0  0
   -2.5265   10.0534    0.3032 C   0  0  0  0  0
   -3.3378   10.5708   -0.6988 C   0  0  0  0  0
   -3.7762    9.7244   -1.7104 C   0  0  0  0  0
   -3.4482    8.3651   -1.6968 C   0  0  0  0  0
   -4.7166   10.3604   -3.0039 Cl  0  0  0  0  0
   -1.9675   11.0789    1.5674 Cl  0  0  0  0  0
    4.2265    0.9851    0.1083 C   0  0  0  0  0
    3.3356    0.1517    0.3028 O   0  0  0  0  0
    5.6815    0.5870    0.3558 C   0  0  0  0  0
    6.0822    0.7805    1.8039 C   0  0  0  0  0
    5.7120   -0.1694    2.7669 C   0  0  0  0  0
    6.0312    0.0220    4.1130 C   0  0  0  0  0
    6.7172    1.1742    4.5087 C   0  0  0  0  0
    7.0962    2.1270    3.5648 C   0  0  0  0  0
    6.7840    1.9226    2.2175 C   0  0  0  0  0
    7.0597    1.3668    6.2412 S   0  0  0  0  0
    5.7785    1.3648    6.9170 O   0  0  0  0  0
    8.0869    0.3954    6.5669 O   0  0  0  0  0
    7.7638    2.9764    6.4664 C   0  0  0  0  0
    6.1086    3.5934   -2.5834 H   0  0  0  0  0
    4.4338    3.1569   -2.9183 H   0  0  0  0  0
    5.5777    1.9093   -2.4320 H   0  0  0  0  0
    4.6552    4.2516   -0.6618 H   0  0  0  0  0
    5.8647    3.1099   -0.2281 H   0  0  0  0  0
    2.0693    2.0711    0.5586 H   0  0  0  0  0
    3.0270    4.4454    0.9900 H   0  0  0  0  0
    1.3162    4.1239    0.8790 H   0  0  0  0  0
    1.8473    6.1436   -0.3727 H   0  0  0  0  0
    3.0456    5.3486   -1.3189 H   0  0  0  0  0
    0.7671    3.2412   -3.2291 H   0  0  0  0  0
    2.4243    3.6985   -3.0292 H   0  0  0  0  0
    0.7047    2.0264   -1.1803 H   0  0  0  0  0
    2.1563    1.5211   -2.0219 H   0  0  0  0  0
   -0.4365    4.1481   -0.5499 H   0  0  0  0  0
   -0.9235    4.4408   -2.2139 H   0  0  0  0  0
   -0.5656    6.8744   -1.9565 H   0  0  0  0  0
   -0.1676    6.6760   -0.2648 H   0  0  0  0  0
   -2.7989    5.9325   -1.5826 H   0  0  0  0  0
   -2.6125    4.4296    0.0630 H   0  0  0  0  0
   -0.7933    5.5799    1.5280 H   0  0  0  0  0
   -1.8930    4.3809    2.1365 H   0  0  0  0  0
   -1.7302    6.0067    3.8009 H   0  0  0  0  0
   -1.9456    7.3523    2.7404 H   0  0  0  0  0
   -5.6043    6.5110    2.1558 H   0  0  0  0  0
   -4.3659    7.5794    1.5749 H   0  0  0  0  0
   -4.5397    4.5536    1.1916 H   0  0  0  0  0
   -4.8084    5.7492   -0.0606 H   0  0  0  0  0
   -2.5896    5.9881    5.8551 H   0  0  0  0  0
   -4.1339    5.7056    6.6956 H   0  0  0  0  0
   -3.8966    7.2223    5.7848 H   0  0  0  0  0
   -1.4556    8.3568    1.0475 H   0  0  0  0  0
   -3.6090   11.6223   -0.7021 H   0  0  0  0  0
   -3.7993    7.7305   -2.5089 H   0  0  0  0  0
    6.3775    1.0934   -0.3164 H   0  0  0  0  0
    5.7806   -0.4754    0.0947 H   0  0  0  0  0
    5.1592   -1.0616    2.4742 H   0  0  0  0  0
    5.7357   -0.7241    4.8488 H   0  0  0  0  0
    7.6293    3.0316    3.8352 H   0  0  0  0  0
    7.0958    2.6726    1.4961 H   0  0  0  0  0
    8.7058    3.0417    5.9193 H   0  0  0  0  0
    7.9578    3.1106    7.5334 H   0  0  0  0  0
    7.0539    3.7340    6.1291 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3 31  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  8 55  1  0  0  0
  9 56  1  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
 10 58  1  0  0  0
 10 59  1  0  0  0
 11 12  1  0  0  0
 11 60  1  0  0  0
 11 61  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 63  1  0  0  0
 14 15  1  0  0  0
 14 64  1  0  0  0
 14 65  1  0  0  0
 15 16  1  0  0  0
 15 66  1  0  0  0
 15 67  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 17 69  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 72  1  0  0  0
 22 73  1  0  0  0
 22 74  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 75  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 76  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 77  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 78  1  0  0  0
 33 79  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 80  1  0  0  0
 36 37  2  0  0  0
 36 81  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 82  1  0  0  0
 39 83  1  0  0  0
 40 43  1  0  0  0
 40 42  2  0  0  0
 40 41  2  0  0  0
 43 84  1  0  0  0
 43 85  1  0  0  0
 43 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1952100

>  <PubChem CID>
57395184

>  <Formula>
C31H43Cl2N3O5S2

>  <Molecular Weight>
672.721000

>  <IUPAC Name>
N-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(C1CCN(CC1)CCC(C2CCN(CC2)S(=O)(=O)C)C3=CC(=CC(=C3)Cl)Cl)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CCN(C1CCN(CC1)CC[C@H](C2CCN(CC2)S(=O)(=O)C)C3=CC(=CC(=C3)Cl)Cl)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C31H43Cl2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1

>  <InChI Key>
APTNUAHTAUPJSF-SSEXGKCCSA-N

