
 CHEMBL3560146

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.0144   -0.0241    0.9583 C   0  0  0  0  0
    2.4344   -0.1437    0.5169 C   0  0  0  0  0
    3.3873    0.8515    0.6013 C   0  0  0  0  0
    4.6197    0.3475    0.1248 C   0  0  0  0  0
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    3.0576   -1.3022    0.0473 N   0  0  0  0  0
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    3.2346   -3.7399    0.2430 C   0  0  0  0  0
    2.6718   -5.0185    0.1818 C   0  0  0  0  0
    1.3254   -5.1824   -0.1630 C   0  0  0  0  0
    0.5625   -4.0535   -0.4813 C   0  0  0  0  0
    1.1322   -2.7743   -0.4392 C   0  0  0  0  0
    0.6617   -6.5155   -0.1558 C   0  0  0  0  0
   -0.5256   -6.6819   -0.3996 O   0  0  0  0  0
    1.5466   -7.4743    0.2091 O   0  0  0  0  0
    0.9879   -8.7773    0.3916 C   0  0  0  0  0
    5.3264   -1.8622   -1.0061 C   0  0  0  0  0
    5.8922    1.0766   -0.0128 C   0  0  0  0  0
    6.9699    0.4872   -0.0807 O   0  0  0  0  0
    5.7867    2.6016   -0.0779 C   0  0  0  0  0
    6.9014    3.2083   -0.7271 O   0  0  0  0  0
    6.5774    4.3365   -1.4331 C   0  0  0  0  0
    7.2881    4.5548   -2.6099 C   0  0  0  0  0
    6.9608    5.6355   -3.4354 C   0  0  0  0  0
    5.9231    6.5103   -3.0886 C   0  0  0  0  0
    5.2627    6.3206   -1.8748 C   0  0  0  0  0
    5.5968    5.2476   -1.0437 C   0  0  0  0  0
    5.5969    7.5306   -4.0049 N   0  0  0  0  0
    4.5454    8.4271   -3.9193 C   0  0  0  0  0
    3.7167    8.5140   -3.0201 O   0  0  0  0  0
    4.4751    9.3297   -5.1240 C   0  0  0  0  0
    0.8807    0.8732    1.5738 H   0  0  0  0  0
    0.6990   -0.8761    1.5661 H   0  0  0  0  0
    0.3507    0.0854    0.0950 H   0  0  0  0  0
    3.1931    1.8488    0.9790 H   0  0  0  0  0
    4.2625   -3.6563    0.5852 H   0  0  0  0  0
    3.2940   -5.8740    0.4334 H   0  0  0  0  0
   -0.4850   -4.1625   -0.7596 H   0  0  0  0  0
    0.5114   -1.9358   -0.7377 H   0  0  0  0  0
    1.8038   -9.5031    0.3428 H   0  0  0  0  0
    0.2593   -9.0271   -0.3867 H   0  0  0  0  0
    0.5291   -8.8355    1.3822 H   0  0  0  0  0
    4.8035   -2.5689   -1.6564 H   0  0  0  0  0
    5.9647   -2.4110   -0.3071 H   0  0  0  0  0
    5.9771   -1.2771   -1.6646 H   0  0  0  0  0
    5.7227    2.9803    0.9483 H   0  0  0  0  0
    4.8578    2.8241   -0.6184 H   0  0  0  0  0
    8.0760    3.8650   -2.9024 H   0  0  0  0  0
    7.5141    5.7637   -4.3620 H   0  0  0  0  0
    4.4738    6.9872   -1.5422 H   0  0  0  0  0
    5.0650    5.1409   -0.1033 H   0  0  0  0  0
    6.1611    7.5695   -4.8442 H   0  0  0  0  0
    5.4436    9.8068   -5.2972 H   0  0  0  0  0
    3.7286   10.1108   -4.9527 H   0  0  0  0  0
    4.1835    8.7463   -6.0018 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 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  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 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
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 28 29  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560146

>  <PubChem CID>
73058456

>  <Formula>
C24H24N2O5

>  <Molecular Weight>
420.465000

>  <IUPAC Name>
methyl 4-[3-[2-(4-acetamidophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C24H24N2O5/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)

>  <InChI Key>
BQZANZFRNAZTLQ-UHFFFAOYSA-N

