
 CHEMBL3561539

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.0519    0.2231    0.9963 C   0  0  0  0  0
    2.4881    0.0568    0.6289 C   0  0  0  0  0
    3.4471    1.0485    0.6359 C   0  0  0  0  0
    4.7079    0.4704    0.3505 C   0  0  0  0  0
    4.4719   -0.8812    0.1061 C   0  0  0  0  0
    3.1164   -1.1515    0.3319 N   0  0  0  0  0
    2.4909   -2.4362    0.2614 C   0  0  0  0  0
    3.1449   -3.5709    0.7535 C   0  0  0  0  0
    2.5717   -4.8364    0.5983 C   0  0  0  0  0
    1.3378   -4.9884   -0.0366 C   0  0  0  0  0
    0.6568   -3.8531   -0.4746 C   0  0  0  0  0
    1.2330   -2.5837   -0.3328 C   0  0  0  0  0
    0.9249   -6.2829   -0.1761 O   0  0  0  0  0
   -0.2200   -6.5106   -0.9808 C   0  0  0  0  0
   -0.0064   -6.0308   -2.2312 F   0  0  0  0  0
   -0.3677   -7.8541   -1.1045 F   0  0  0  0  0
    5.4602   -1.9036   -0.3680 C   0  0  0  0  0
    6.0155    1.1502    0.3110 C   0  0  0  0  0
    7.0101    0.6244   -0.1913 O   0  0  0  0  0
    6.1307    2.5369    0.9153 C   0  0  0  0  0
    6.0538    2.4257    2.7346 S   0  0  0  0  0
    6.3350    4.1398    3.1028 C   0  0  0  0  0
    5.2598    5.0176    3.2400 C   0  0  0  0  0
    5.4969    6.3715    3.4923 C   0  0  0  0  0
    6.8009    6.8554    3.6105 C   0  0  0  0  0
    7.8730    5.9712    3.4965 C   0  0  0  0  0
    7.6390    4.6153    3.2441 C   0  0  0  0  0
    6.8943    8.2016    3.8387 O   0  0  0  0  0
    8.2034    8.7569    3.8502 C   0  0  0  0  0
    0.9122    1.1451    1.5726 H   0  0  0  0  0
    0.6900   -0.5987    1.6201 H   0  0  0  0  0
    0.4301    0.3083    0.1002 H   0  0  0  0  0
    3.2434    2.0875    0.8656 H   0  0  0  0  0
    4.0972   -3.4972    1.2717 H   0  0  0  0  0
    3.1060   -5.7127    0.9596 H   0  0  0  0  0
   -0.3086   -3.9123   -0.9674 H   0  0  0  0  0
    0.7054   -1.7364   -0.7596 H   0  0  0  0  0
   -1.1348   -6.0908   -0.5499 H   0  0  0  0  0
    4.9904   -2.7044   -0.9448 H   0  0  0  0  0
    5.9954   -2.3357    0.4836 H   0  0  0  0  0
    6.1988   -1.4609   -1.0417 H   0  0  0  0  0
    5.3447    3.1885    0.5213 H   0  0  0  0  0
    7.0949    2.9626    0.6166 H   0  0  0  0  0
    4.2368    4.6635    3.1506 H   0  0  0  0  0
    4.6567    7.0544    3.5930 H   0  0  0  0  0
    8.9015    6.2974    3.5987 H   0  0  0  0  0
    8.4851    3.9378    3.1564 H   0  0  0  0  0
    8.1067    9.8396    3.9730 H   0  0  0  0  0
    8.7205    8.5748    2.9016 H   0  0  0  0  0
    8.7841    8.3753    4.6965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561539

>  <PubChem CID>
73058477

>  <Formula>
C22H21F2NO3S

>  <Molecular Weight>
417.471000

>  <IUPAC Name>
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)sulfanylethanone

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)CSC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)CSC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H21F2NO3S/c1-14-12-20(21(26)13-29-19-10-8-17(27-3)9-11-19)15(2)25(14)16-4-6-18(7-5-16)28-22(23)24/h4-12,22H,13H2,1-3H3

>  <InChI Key>
LKAQDCQASCWLEL-UHFFFAOYSA-N

