
 CHEMBL2010830

 62 64  0  0  0  0  0  0  0  0999 V2000
    5.1612    2.5214   -2.1501 C   0  0  0  0  0
    4.5768    3.0820   -0.8631 C   0  0  0  0  0
    3.6300    2.1674   -0.2208 N   0  0  0  0  0
    2.1663    2.4126   -0.3468 C   0  0  0  0  0
    1.6780    3.4875    0.6383 C   0  0  0  0  0
    1.6128    4.8907    0.0359 C   0  0  0  0  0
    0.9088    4.9627   -1.2510 N   0  0  0  0  0
    1.5396    4.0664   -2.2261 C   0  0  0  0  0
    1.6334    2.6108   -1.7737 C   0  0  0  0  0
   -0.5426    4.7327   -1.1448 C   0  0  0  0  0
   -1.2719    5.8752   -0.4674 C   0  0  0  0  0
   -1.5706    7.0437   -1.1813 C   0  0  0  0  0
   -2.2254    8.1098   -0.5605 C   0  0  0  0  0
   -2.5841    8.0335    0.7929 C   0  0  0  0  0
   -2.2804    6.8660    1.5090 C   0  0  0  0  0
   -1.6359    5.7957    0.8835 C   0  0  0  0  0
   -3.2692    9.1846    1.4859 C   0  0  0  0  0
   -4.4476    8.8199    2.0642 F   0  0  0  0  0
   -2.5120    9.7145    2.4868 F   0  0  0  0  0
   -3.5686   10.2234    0.6568 F   0  0  0  0  0
    4.0253    1.1601    0.6727 C   0  0  0  0  0
    3.1994    0.4397    1.2450 O   0  0  0  0  0
    5.5084    0.9454    0.9665 C   0  0  0  0  0
    5.8749    1.3731    2.3712 C   0  0  0  0  0
    5.6269    0.5159    3.4530 C   0  0  0  0  0
    5.9246    0.9146    4.7565 C   0  0  0  0  0
    6.4679    2.1806    4.9882 C   0  0  0  0  0
    6.7183    3.0479    3.9243 C   0  0  0  0  0
    6.4216    2.6408    2.6200 C   0  0  0  0  0
    6.8060    2.6237    6.6758 S   0  0  0  0  0
    5.5295    2.6196    7.3650 O   0  0  0  0  0
    7.8973    1.7731    7.1104 O   0  0  0  0  0
    7.3992    4.2894    6.6805 C   0  0  0  0  0
    5.9229    3.2025   -2.5440 H   0  0  0  0  0
    4.3931    2.4021   -2.9189 H   0  0  0  0  0
    5.6256    1.5434   -1.9945 H   0  0  0  0  0
    4.0975    4.0393   -1.0613 H   0  0  0  0  0
    5.3850    3.3113   -0.1655 H   0  0  0  0  0
    1.6862    1.4823   -0.0170 H   0  0  0  0  0
    2.3077    3.5056    1.5365 H   0  0  0  0  0
    0.6746    3.2093    0.9848 H   0  0  0  0  0
    1.1674    5.5778    0.7640 H   0  0  0  0  0
    2.6285    5.2783   -0.1013 H   0  0  0  0  0
    1.0013    4.1141   -3.1814 H   0  0  0  0  0
    2.5378    4.4508   -2.4605 H   0  0  0  0  0
    0.6189    2.1899   -1.8116 H   0  0  0  0  0
    2.2153    2.0259   -2.4935 H   0  0  0  0  0
   -0.7815    3.7873   -0.6436 H   0  0  0  0  0
   -0.9751    4.6407   -2.1506 H   0  0  0  0  0
   -1.2843    7.1279   -2.2285 H   0  0  0  0  0
   -2.4469    9.0049   -1.1394 H   0  0  0  0  0
   -2.5411    6.7887    2.5638 H   0  0  0  0  0
   -1.4042    4.9040    1.4628 H   0  0  0  0  0
    6.1714    1.4215    0.2429 H   0  0  0  0  0
    5.7074   -0.1290    0.8505 H   0  0  0  0  0
    5.1824   -0.4644    3.2860 H   0  0  0  0  0
    5.7218    0.2400    5.5865 H   0  0  0  0  0
    7.1362    4.0379    4.0691 H   0  0  0  0  0
    6.6192    3.3255    1.7996 H   0  0  0  0  0
    8.3255    4.3470    6.1069 H   0  0  0  0  0
    7.5989    4.5700    7.7174 H   0  0  0  0  0
    6.6337    4.9490    6.2685 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 21  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 53  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2010830

>  <PubChem CID>
70680969

>  <Formula>
C24H29F3N2O3S

>  <Molecular Weight>
482.562000

>  <IUPAC Name>
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(C1CCN(CC1)CC2=CC=C(C=C2)C(F)(F)F)C(=O)CC3=CC=C(C=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CCN(C1CCN(CC1)CC2=CC=C(C=C2)C(F)(F)F)C(=O)CC3=CC=C(C=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H29F3N2O3S/c1-3-29(23(30)16-18-6-10-22(11-7-18)33(2,31)32)21-12-14-28(15-13-21)17-19-4-8-20(9-5-19)24(25,26)27/h4-11,21H,3,12-17H2,1-2H3

>  <InChI Key>
AFJBIEFMCXULHJ-UHFFFAOYSA-N

