
 CHEMBL198277

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.1819    2.0855   -2.5818 C   0  0  0  0  0
    4.7423    2.7645   -1.2936 C   0  0  0  0  0
    3.7803    1.9646   -0.5311 N   0  0  0  0  0
    2.3382    2.3297   -0.5434 C   0  0  0  0  0
    2.0237    3.4140    0.5014 C   0  0  0  0  0
    2.0758    4.8293   -0.0665 C   0  0  0  0  0
    1.2625    5.0139   -1.2743 N   0  0  0  0  0
    1.7069    4.0927   -2.3297 C   0  0  0  0  0
    1.7166    2.6192   -1.9198 C   0  0  0  0  0
   -0.1897    4.9077   -1.0430 C   0  0  0  0  0
   -0.7369    5.9940   -0.1016 C   0  0  0  0  0
   -2.2846    6.0092   -0.0715 C   0  0  0  0  0
   -2.8562    4.7682    0.6158 C   0  0  0  0  0
   -2.8440    4.5931    2.0083 C   0  0  0  0  0
   -3.3084    3.4101    2.5912 C   0  0  0  0  0
   -3.7789    2.3732    1.7920 C   0  0  0  0  0
   -3.7955    2.5222    0.4089 C   0  0  0  0  0
   -3.3442    3.7100   -0.1733 C   0  0  0  0  0
   -2.8150    7.3489    0.4457 C   0  0  0  0  0
   -3.7302    8.0749   -0.3373 C   0  0  0  0  0
   -4.1850    9.3325    0.0696 C   0  0  0  0  0
   -3.7456    9.8707    1.2750 C   0  0  0  0  0
   -2.8469    9.1676    2.0710 C   0  0  0  0  0
   -2.3741    7.9209    1.6512 C   0  0  0  0  0
   -4.3034   11.4190    1.7765 Cl  0  0  0  0  0
    4.1646    0.9671    0.3798 C   0  0  0  0  0
    3.3308    0.3356    1.0390 O   0  0  0  0  0
    5.6453    0.6606    0.5890 C   0  0  0  0  0
    6.1190    1.1049    1.9560 C   0  0  0  0  0
    5.9363    0.2689    3.0670 C   0  0  0  0  0
    6.3214    0.6879    4.3405 C   0  0  0  0  0
    6.8869    1.9545    4.5134 C   0  0  0  0  0
    7.0753    2.7992    3.4190 C   0  0  0  0  0
    6.6904    2.3713    2.1448 C   0  0  0  0  0
    7.3279    2.4279    6.1664 S   0  0  0  0  0
    6.0922    2.4850    6.9237 O   0  0  0  0  0
    8.4158    1.5533    6.5668 O   0  0  0  0  0
    7.9757    4.0722    6.0950 C   0  0  0  0  0
    5.9507    2.6852   -3.0790 H   0  0  0  0  0
    4.3470    1.9704   -3.2780 H   0  0  0  0  0
    5.5937    1.0894   -2.3952 H   0  0  0  0  0
    4.3237    3.7437   -1.5159 H   0  0  0  0  0
    5.6166    2.9688   -0.6720 H   0  0  0  0  0
    1.8094    1.4305   -0.1989 H   0  0  0  0  0
    2.7068    3.3414    1.3564 H   0  0  0  0  0
    1.0196    3.2327    0.9057 H   0  0  0  0  0
    1.7887    5.5472    0.7092 H   0  0  0  0  0
    3.1135    5.0957   -0.2989 H   0  0  0  0  0
    1.0774    4.2131   -3.2213 H   0  0  0  0  0
    2.7036    4.3979   -2.6642 H   0  0  0  0  0
    0.6710    2.2820   -1.8880 H   0  0  0  0  0
    2.1886    2.0126   -2.6989 H   0  0  0  0  0
   -0.4611    3.9163   -0.6665 H   0  0  0  0  0
   -0.6956    5.0250   -2.0103 H   0  0  0  0  0
   -0.3714    6.9689   -0.4521 H   0  0  0  0  0
   -0.3467    5.8510    0.9129 H   0  0  0  0  0
   -2.6067    5.9605   -1.1222 H   0  0  0  0  0
   -2.4663    5.3651    2.6699 H   0  0  0  0  0
   -3.2929    3.2968    3.6726 H   0  0  0  0  0
   -4.1269    1.4496    2.2471 H   0  0  0  0  0
   -4.1528    1.7099   -0.2186 H   0  0  0  0  0
   -3.3568    3.7919   -1.2581 H   0  0  0  0  0
   -4.0810    7.6761   -1.2872 H   0  0  0  0  0
   -4.8747    9.8861   -0.5616 H   0  0  0  0  0
   -2.5003    9.5861    3.0119 H   0  0  0  0  0
   -1.6458    7.4102    2.2761 H   0  0  0  0  0
    6.2941    1.0732   -0.1840 H   0  0  0  0  0
    5.7649   -0.4267    0.4938 H   0  0  0  0  0
    5.4702   -0.7084    2.9478 H   0  0  0  0  0
    6.1665    0.0309    5.1946 H   0  0  0  0  0
    7.5066    3.7888    3.5186 H   0  0  0  0  0
    6.8349    3.0418    1.3014 H   0  0  0  0  0
    8.8671    4.0843    5.4654 H   0  0  0  0  0
    8.2467    4.3701    7.1108 H   0  0  0  0  0
    7.2084    4.7481    5.7128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3 26  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 16  2  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  2  0  0  0
 17 61  1  0  0  0
 18 62  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 22  2  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 65  1  0  0  0
 24 66  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 31 32  2  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 71  1  0  0  0
 34 72  1  0  0  0
 35 38  1  0  0  0
 35 37  2  0  0  0
 35 36  2  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198277

>  <PubChem CID>
44404596

>  <Formula>
C31H37ClN2O3S

>  <Molecular Weight>
553.158000

>  <IUPAC Name>
N-[1-[3-(4-chlorophenyl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C31H37ClN2O3S/c1-3-34(31(35)23-24-9-15-29(16-10-24)38(2,36)37)28-17-20-33(21-18-28)22-19-30(25-7-5-4-6-8-25)26-11-13-27(32)14-12-26/h4-16,28,30H,3,17-23H2,1-2H3

>  <InChI Key>
ASZPWIAQUZJALQ-UHFFFAOYSA-N

