
 CHEMBL3329723

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3121    2.2374    1.3467 C   0  0  0  0  0
    1.8112    1.5500    0.0826 C   0  0  0  0  0
    3.1617    1.0125    0.2547 N   0  0  0  0  0
    3.2568   -0.3723    0.7279 C   0  0  0  0  0
    3.1325   -1.3936   -0.3800 C   0  0  0  0  0
    4.1055   -1.4740   -1.3873 C   0  0  0  0  0
    4.0255   -2.4525   -2.3793 C   0  0  0  0  0
    2.9739   -3.3657   -2.3745 C   0  0  0  0  0
    1.9991   -3.2976   -1.3810 C   0  0  0  0  0
    2.0762   -2.3167   -0.3892 C   0  0  0  0  0
    4.3426    1.7281    0.0995 C   0  0  0  0  0
    5.4451    1.1989    0.2634 O   0  0  0  0  0
    4.2723    3.2087   -0.2703 C   0  0  0  0  0
    4.8322    3.4433   -1.6757 C   0  0  0  0  0
    4.8353    4.9311   -2.0190 C   0  0  0  0  0
    5.5444    5.7435   -0.9930 N   0  0  0  0  0
    5.0707    5.4946    0.3887 C   0  0  0  0  0
    5.0831    4.0181    0.7466 C   0  0  0  0  0
    7.2187    5.9276   -1.2366 S   0  0  0  0  0
    7.8629    4.7011   -0.8361 O   0  0  0  0  0
    7.4211    6.5029   -2.5485 O   0  0  0  0  0
    7.8048    7.1222   -0.1689 C   0  0  0  0  0
    7.3615    8.4193   -0.0753 C   0  0  0  0  0
    8.0458    9.0449    0.9197 O   0  0  0  0  0
    8.9467    8.1652    1.4863 N   0  0  0  0  0
    8.8124    7.0106    0.8159 C   0  0  0  0  0
    9.6600    5.8551    1.1976 C   0  0  0  0  0
    6.3546    9.2372   -0.7759 C   0  0  0  0  0
    0.3002    2.6256    1.1963 H   0  0  0  0  0
    1.9578    3.0732    1.6337 H   0  0  0  0  0
    1.2876    1.5397    2.1902 H   0  0  0  0  0
    1.7969    2.2476   -0.7599 H   0  0  0  0  0
    1.1331    0.7321   -0.1853 H   0  0  0  0  0
    2.4747   -0.5245    1.4821 H   0  0  0  0  0
    4.2068   -0.5413    1.2486 H   0  0  0  0  0
    4.9465   -0.7827   -1.3920 H   0  0  0  0  0
    4.7930   -2.5076   -3.1469 H   0  0  0  0  0
    2.9199   -4.1352   -3.1400 H   0  0  0  0  0
    1.1841   -4.0168   -1.3727 H   0  0  0  0  0
    1.3131   -2.2904    0.3851 H   0  0  0  0  0
    3.2484    3.5836   -0.2409 H   0  0  0  0  0
    4.2310    2.8979   -2.4132 H   0  0  0  0  0
    5.8502    3.0410   -1.7515 H   0  0  0  0  0
    5.2755    5.0876   -3.0097 H   0  0  0  0  0
    3.8050    5.3016   -2.0867 H   0  0  0  0  0
    5.6637    6.0595    1.1138 H   0  0  0  0  0
    4.0504    5.8904    0.4681 H   0  0  0  0  0
    6.1154    3.6520    0.7966 H   0  0  0  0  0
    4.6614    3.8808    1.7497 H   0  0  0  0  0
    9.9980    5.2947    0.3217 H   0  0  0  0  0
    9.1064    5.1808    1.8586 H   0  0  0  0  0
   10.5593    6.1851    1.7293 H   0  0  0  0  0
    5.8425    8.6717   -1.5592 H   0  0  0  0  0
    6.8293   10.1068   -1.2402 H   0  0  0  0  0
    5.6000    9.5953   -0.0687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  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 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3329723

>  <PubChem CID>
45494871

>  <Formula>
C20H27N3O4S

>  <Molecular Weight>
405.513000

>  <IUPAC Name>
N-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethylpiperidine-4-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC1=CC=CC=C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=C(ON=C3C)C

>  <Isomeric SMILES>
CCN(CC1=CC=CC=C1)C(=O)C2CCN(CC2)S(=O)(=O)C3=C(ON=C3C)C

>  <InChI Std. ID>
InChI=1S/C20H27N3O4S/c1-4-22(14-17-8-6-5-7-9-17)20(24)18-10-12-23(13-11-18)28(25,26)19-15(2)21-27-16(19)3/h5-9,18H,4,10-14H2,1-3H3

>  <InChI Key>
BBPNTZCVYYNEIF-UHFFFAOYSA-N

