
 CHEMBL233160

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.2669    0.4851    0.7580 C   0  0  0  0  0
    2.5793    0.1266    0.1449 C   0  0  0  0  0
    3.5493    1.0027   -0.3015 C   0  0  0  0  0
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    3.0392   -3.4077    1.0354 C   0  0  0  0  0
    2.3704   -4.5951    1.3296 C   0  0  0  0  0
    1.0310   -4.7510    0.9709 C   0  0  0  0  0
    0.3434   -3.7232    0.3089 C   0  0  0  0  0
    1.0329   -2.5390   -0.0031 C   0  0  0  0  0
   -1.0609   -3.8581   -0.0529 C   0  0  0  0  0
   -1.8011   -3.1430   -0.8768 N   0  0  0  0  0
   -3.0827   -3.6507   -0.7975 N   0  0  0  0  0
   -3.0372   -4.6290    0.0804 C   0  0  0  0  0
   -1.7839   -4.8321    0.5898 O   0  0  0  0  0
   -4.1237   -5.4823    0.5901 C   0  0  0  0  0
    5.2245   -2.2462   -0.8430 C   0  0  0  0  0
    6.4547   -2.5023   -0.2030 C   0  0  0  0  0
    7.1264   -3.7039   -0.4592 C   0  0  0  0  0
    6.6353   -4.6033   -1.4083 C   0  0  0  0  0
    5.4647   -4.3082   -2.0988 C   0  0  0  0  0
    4.7604   -3.1396   -1.8235 C   0  0  0  0  0
    4.7984   -5.5260   -3.3806 Br  0  0  0  0  0
    6.8893   -1.5996    0.7330 O   0  0  0  0  0
    8.2959   -1.3503    0.7971 C   0  0  0  0  0
    8.6263   -0.0147    0.1814 C   0  0  0  0  0
    8.8039    1.1155    0.9856 C   0  0  0  0  0
    9.1353    2.3501    0.4389 C   0  0  0  0  0
    9.2860    2.4559   -0.9364 C   0  0  0  0  0
    9.1049    1.3540   -1.7660 C   0  0  0  0  0
    8.7710    0.1173   -1.2096 C   0  0  0  0  0
    9.6147    3.6378   -1.4743 F   0  0  0  0  0
    8.6797    1.0151    2.3168 F   0  0  0  0  0
    1.2989    1.5055    1.1564 H   0  0  0  0  0
    1.0127   -0.1728    1.5946 H   0  0  0  0  0
    0.4674    0.4501    0.0123 H   0  0  0  0  0
    3.4610    2.0822   -0.3209 H   0  0  0  0  0
    5.6035    0.6344   -1.0759 H   0  0  0  0  0
    4.0684   -3.2964    1.3678 H   0  0  0  0  0
    2.8922   -5.3969    1.8466 H   0  0  0  0  0
    0.5296   -5.6866    1.2117 H   0  0  0  0  0
    0.5142   -1.7651   -0.5654 H   0  0  0  0  0
   -3.7588   -6.1866    1.3438 H   0  0  0  0  0
   -4.5740   -6.0550   -0.2255 H   0  0  0  0  0
   -4.9018   -4.8660    1.0501 H   0  0  0  0  0
    8.0160   -3.9845    0.0963 H   0  0  0  0  0
    7.1667   -5.5338   -1.5907 H   0  0  0  0  0
    3.8283   -2.9327   -2.3450 H   0  0  0  0  0
    8.9189   -2.1143    0.3204 H   0  0  0  0  0
    8.5774   -1.3591    1.8563 H   0  0  0  0  0
    9.2787    3.2136    1.0768 H   0  0  0  0  0
    9.2265    1.4646   -2.8396 H   0  0  0  0  0
    8.6276   -0.7416   -1.8624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 19  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 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
 12 44  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233160

>  <PubChem CID>
44432376

>  <Formula>
C27H20BrF2N3O2

>  <Molecular Weight>
536.377000

>  <IUPAC Name>
2-[3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]-5-methyl-1,3,4-oxadiazole

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C3=NN=C(O3)C)C4=C(C=CC(=C4)Br)OCC5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C3=NN=C(O3)C)C4=C(C=CC(=C4)Br)OCC5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C27H20BrF2N3O2/c1-16-6-10-25(33(16)22-5-3-4-18(12-22)27-32-31-17(2)35-27)23-13-20(28)8-11-26(23)34-15-19-7-9-21(29)14-24(19)30/h3-14H,15H2,1-2H3

>  <InChI Key>
ABWSMEOXYWDCIZ-UHFFFAOYSA-N

