
 CHEMBL3560758

 52 54  0  0  0  0  0  0  0  0999 V2000
   12.5777   -1.6523    7.5175 C   0  0  0  0  0
   11.9650   -1.7461    6.1522 C   0  0  0  0  0
   10.8837   -0.9288    5.8039 C   0  0  0  0  0
   10.2693   -1.0580    4.5553 C   0  0  0  0  0
   10.7148   -2.0178    3.6367 C   0  0  0  0  0
   11.8088   -2.8238    3.9819 C   0  0  0  0  0
   12.4207   -2.6959    5.2316 C   0  0  0  0  0
   10.0209   -2.1954    2.3095 C   0  0  0  0  0
   10.5917   -0.9883    1.0716 S   0  0  0  0  0
    9.6070   -1.5557   -0.3566 C   0  0  0  0  0
    9.9632   -2.9729   -0.7719 C   0  0  0  0  0
    9.1312   -3.8735   -0.6384 O   0  0  0  0  0
   11.3245   -3.2888   -1.2323 C   0  0  0  0  0
   12.2214   -2.4927   -1.9336 C   0  0  0  0  0
   13.4649   -3.1391   -1.9544 N   0  0  0  0  0
   13.2680   -4.4414   -1.4988 C   0  0  0  0  0
   11.9618   -4.5423   -1.0614 C   0  0  0  0  0
   14.3170   -5.4909   -1.3669 C   0  0  0  0  0
   14.7096   -2.5372   -2.3257 C   0  0  0  0  0
   14.9698   -1.2094   -1.9633 C   0  0  0  0  0
   16.1831   -0.6078   -2.3078 C   0  0  0  0  0
   17.1614   -1.3195   -3.0034 C   0  0  0  0  0
   16.9058   -2.6416   -3.3684 C   0  0  0  0  0
   15.6858   -3.2484   -3.0310 C   0  0  0  0  0
   18.2970   -0.6086   -3.2671 O   0  0  0  0  0
   19.3903   -1.3230   -3.8134 C   0  0  0  0  0
   19.1181   -1.6341   -5.1039 F   0  0  0  0  0
   20.4552   -0.4810   -3.8332 F   0  0  0  0  0
   11.9618   -1.2064   -2.6530 C   0  0  0  0  0
   12.5485   -0.6234    7.8899 H   0  0  0  0  0
   13.6286   -1.9628    7.4999 H   0  0  0  0  0
   12.0330   -2.2971    8.2153 H   0  0  0  0  0
   10.5079   -0.1881    6.5063 H   0  0  0  0  0
    9.4314   -0.4098    4.3076 H   0  0  0  0  0
   12.1843   -3.5685    3.2833 H   0  0  0  0  0
   13.2538   -3.3482    5.4837 H   0  0  0  0  0
    8.9396   -2.0855    2.4470 H   0  0  0  0  0
   10.1984   -3.2130    1.9455 H   0  0  0  0  0
    9.7330   -0.8674   -1.1938 H   0  0  0  0  0
    8.5466   -1.5220   -0.0844 H   0  0  0  0  0
   11.5219   -5.4172   -0.5973 H   0  0  0  0  0
   13.9757   -6.2908   -0.7003 H   0  0  0  0  0
   15.2396   -5.0909   -0.9352 H   0  0  0  0  0
   14.5309   -5.9524   -2.3357 H   0  0  0  0  0
   14.2626   -0.6324   -1.3743 H   0  0  0  0  0
   16.3680    0.4246   -2.0189 H   0  0  0  0  0
   17.6174   -3.2290   -3.9401 H   0  0  0  0  0
   15.5083   -4.2606   -3.3791 H   0  0  0  0  0
   19.6604   -2.2184   -3.2426 H   0  0  0  0  0
   12.6444   -1.0579   -3.4955 H   0  0  0  0  0
   12.0397   -0.3520   -1.9743 H   0  0  0  0  0
   10.9539   -1.2118   -3.0828 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  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560758

>  <PubChem CID>
73058509

>  <Formula>
C23H23F2NO2S

>  <Molecular Weight>
415.499000

>  <IUPAC Name>
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)CSCC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)OC(F)F)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CSCC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)OC(F)F)C

>  <InChI Std. ID>
InChI=1S/C23H23F2NO2S/c1-15-4-6-18(7-5-15)13-29-14-22(27)21-12-16(2)26(17(21)3)19-8-10-20(11-9-19)28-23(24)25/h4-12,23H,13-14H2,1-3H3

>  <InChI Key>
QMGMYJBSZVYNPE-UHFFFAOYSA-N

