
 CHEMBL3560612

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.1161    0.0528    0.7174 C   0  0  0  0  0
    2.5564   -0.1136    0.3680 C   0  0  0  0  0
    3.5336    0.8628    0.3835 C   0  0  0  0  0
    4.7910    0.2560    0.1336 C   0  0  0  0  0
    4.5295   -1.0945   -0.1011 C   0  0  0  0  0
    3.1679   -1.3285    0.0839 N   0  0  0  0  0
    2.5179   -2.5954    0.0307 C   0  0  0  0  0
    3.0673   -3.6880    0.7033 C   0  0  0  0  0
    2.4190   -4.9252    0.6664 C   0  0  0  0  0
    1.2197   -5.0802   -0.0359 C   0  0  0  0  0
    0.6927   -3.9969   -0.7412 C   0  0  0  0  0
    1.3312   -2.7511   -0.6952 C   0  0  0  0  0
    0.6782   -6.3330    0.0298 O   0  0  0  0  0
   -0.7130   -6.4307   -0.2272 C   0  0  0  0  0
   -0.8881   -6.6742   -1.5478 F   0  0  0  0  0
   -1.1675   -7.5219    0.4371 F   0  0  0  0  0
    5.4944   -2.1467   -0.5530 C   0  0  0  0  0
    6.1201    0.8858    0.1112 C   0  0  0  0  0
    7.1419    0.2297   -0.1085 O   0  0  0  0  0
    6.2538    2.4003    0.3478 C   0  0  0  0  0
    5.5537    3.0335    1.4043 O   0  0  0  0  0
    5.6984    2.5326    2.6661 C   0  0  0  0  0
    4.7667    3.0063    3.5871 C   0  0  0  0  0
    4.7451    2.5110    4.8932 C   0  0  0  0  0
    5.6431    1.5177    5.2951 C   0  0  0  0  0
    6.6168    1.0974    4.3907 C   0  0  0  0  0
    6.6527    1.6097    3.0837 C   0  0  0  0  0
    5.5059    1.0457    6.6107 N   0  0  0  0  0
    5.9721   -0.0561    7.2635 C   0  0  0  0  0
    5.7566   -0.1496    8.4742 O   0  0  0  0  0
    6.6795   -1.1605    6.5332 C   0  0  0  0  0
    0.9634    0.9822    1.2783 H   0  0  0  0  0
    0.7545   -0.7637    1.3506 H   0  0  0  0  0
    0.5022    0.1100   -0.1858 H   0  0  0  0  0
    3.3479    1.9057    0.6091 H   0  0  0  0  0
    3.9773   -3.5943    1.2921 H   0  0  0  0  0
    2.8437   -5.7721    1.2005 H   0  0  0  0  0
   -0.1976   -4.0921   -1.3563 H   0  0  0  0  0
    0.9175   -1.9289   -1.2730 H   0  0  0  0  0
   -1.3009   -5.5639    0.0868 H   0  0  0  0  0
    5.0043   -2.9961   -1.0355 H   0  0  0  0  0
    6.0825   -2.5127    0.2957 H   0  0  0  0  0
    6.1834   -1.7413   -1.3015 H   0  0  0  0  0
    5.9181    2.8787   -0.5808 H   0  0  0  0  0
    7.3201    2.6456    0.4375 H   0  0  0  0  0
    4.0348    3.7509    3.2830 H   0  0  0  0  0
    3.9883    2.8887    5.5764 H   0  0  0  0  0
    7.3944    0.3952    4.6626 H   0  0  0  0  0
    7.4444    1.2606    2.4300 H   0  0  0  0  0
    4.9171    1.5970    7.2254 H   0  0  0  0  0
    6.1814   -1.3901    5.5886 H   0  0  0  0  0
    6.6418   -2.0681    7.1456 H   0  0  0  0  0
    7.7291   -0.8992    6.3817 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 35  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 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  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 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560612

>  <PubChem CID>
16545124

>  <Formula>
C23H22F2N2O4

>  <Molecular Weight>
428.436000

>  <IUPAC Name>
N-[4-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)COC3=CC=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)COC3=CC=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C23H22F2N2O4/c1-14-12-21(15(2)27(14)18-6-10-20(11-7-18)31-23(24)25)22(29)13-30-19-8-4-17(5-9-19)26-16(3)28/h4-12,23H,13H2,1-3H3,(H,26,28)

>  <InChI Key>
OELJWSCTEOSSHN-UHFFFAOYSA-N

