
 CHEMBL3560922

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.9760   -0.0683    0.6739 C   0  0  0  0  0
    2.4423   -0.1176    0.4074 C   0  0  0  0  0
    3.3506    0.9121    0.5647 C   0  0  0  0  0
    4.6382    0.4312    0.2282 C   0  0  0  0  0
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    3.1536   -1.2647    0.0657 N   0  0  0  0  0
    2.6276   -2.5875    0.0059 C   0  0  0  0  0
    3.2963   -3.6230    0.6727 C   0  0  0  0  0
    2.7648   -4.9160    0.6713 C   0  0  0  0  0
    1.5653   -5.1852   -0.0008 C   0  0  0  0  0
    0.9126   -4.1499   -0.6846 C   0  0  0  0  0
    1.4372   -2.8531   -0.6778 C   0  0  0  0  0
    0.9416   -6.5366   -0.0043 C   0  0  0  0  0
   -0.0559   -6.8198   -0.6503 O   0  0  0  0  0
    1.6145   -7.3732    0.8246 O   0  0  0  0  0
    1.0445   -8.6770    0.9271 C   0  0  0  0  0
    5.5342   -1.8418   -0.6399 C   0  0  0  0  0
    5.8999    1.1745    0.2333 C   0  0  0  0  0
    6.7488    1.0177   -0.6470 O   0  0  0  0  0
    6.1558    2.1547    1.3835 C   0  0  0  0  0
    5.9915    1.6416    2.6989 O   0  0  0  0  0
    6.7363    0.5476    3.0498 C   0  0  0  0  0
    6.2645   -0.1438    4.1700 C   0  0  0  0  0
    6.8976   -1.3086    4.6089 C   0  0  0  0  0
    8.0266   -1.7650    3.9347 C   0  0  0  0  0
    8.5135   -1.0830    2.8216 C   0  0  0  0  0
    7.8780    0.0854    2.3901 C   0  0  0  0  0
    8.6707   -2.9672    4.2693 O   0  0  0  0  0
    8.9836   -3.2028    5.6057 C   0  0  0  0  0
    8.7983   -2.4482    6.5501 O   0  0  0  0  0
    9.6418   -4.5461    5.7175 C   0  0  0  0  0
    0.7150    0.8477    1.2154 H   0  0  0  0  0
    0.6455   -0.9105    1.2889 H   0  0  0  0  0
    0.4138   -0.0602   -0.2648 H   0  0  0  0  0
    3.0955    1.9167    0.8798 H   0  0  0  0  0
    4.2053   -3.4315    1.2391 H   0  0  0  0  0
    3.2914   -5.6991    1.2116 H   0  0  0  0  0
   -0.0124   -4.3487   -1.2238 H   0  0  0  0  0
    0.9226   -2.0780   -1.2392 H   0  0  0  0  0
    1.6404   -9.2527    1.6406 H   0  0  0  0  0
    1.0751   -9.1857   -0.0423 H   0  0  0  0  0
    0.0175   -8.6197    1.3035 H   0  0  0  0  0
    5.1096   -2.6881   -1.1867 H   0  0  0  0  0
    6.1417   -2.2227    0.1873 H   0  0  0  0  0
    6.1994   -1.3321   -1.3432 H   0  0  0  0  0
    5.4492    2.9848    1.2668 H   0  0  0  0  0
    7.1546    2.5957    1.2776 H   0  0  0  0  0
    5.3848    0.2183    4.6966 H   0  0  0  0  0
    6.5018   -1.8413    5.4681 H   0  0  0  0  0
    9.3830   -1.4549    2.2867 H   0  0  0  0  0
    8.2991    0.6012    1.5324 H   0  0  0  0  0
    9.0544   -5.2982    5.1839 H   0  0  0  0  0
    9.6877   -4.8383    6.7706 H   0  0  0  0  0
   10.6558   -4.4939    5.3143 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
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
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 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560922

>  <PubChem CID>
73058514

>  <Formula>
C24H23NO6

>  <Molecular Weight>
421.449000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H23NO6/c1-15-13-22(16(2)25(15)19-7-5-18(6-8-19)24(28)29-4)23(27)14-30-20-9-11-21(12-10-20)31-17(3)26/h5-13H,14H2,1-4H3

>  <InChI Key>
GGXSBLZHGCKJOF-UHFFFAOYSA-N

