
 CHEMBL3560239

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.9230   -0.0584    0.6684 C   0  0  0  0  0
    2.3844   -0.1092    0.3749 C   0  0  0  0  0
    3.2706    0.9415    0.5239 C   0  0  0  0  0
    4.5753    0.4913    0.2144 C   0  0  0  0  0
    4.4423   -0.8421   -0.1722 C   0  0  0  0  0
    3.1129   -1.2441    0.0183 N   0  0  0  0  0
    2.6084   -2.5824   -0.1113 C   0  0  0  0  0
    1.3369   -2.8314   -0.6383 C   0  0  0  0  0
    0.8620   -4.1434   -0.7633 C   0  0  0  0  0
    1.6575   -5.2298   -0.3784 C   0  0  0  0  0
    2.9262   -4.9844    0.1571 C   0  0  0  0  0
    3.3918   -3.6713    0.3002 C   0  0  0  0  0
    1.1170   -6.6055   -0.5660 C   0  0  0  0  0
   -0.0194   -6.8365   -0.9432 O   0  0  0  0  0
    2.0676   -7.5332   -0.2846 O   0  0  0  0  0
    1.6386   -8.8813   -0.4822 C   0  0  0  0  0
    5.5062   -1.7141   -0.7665 C   0  0  0  0  0
    5.8319    1.2644    0.2466 C   0  0  0  0  0
    6.9213    0.7362    0.0081 O   0  0  0  0  0
    5.7785    2.7438    0.5873 C   0  0  0  0  0
    5.9093    2.9788    2.3898 S   0  0  0  0  0
    6.0930    4.7895    2.4379 C   0  0  0  0  0
    4.8970    5.5197    1.8809 C   0  0  0  0  0
    5.0010    6.2599    0.6942 C   0  0  0  0  0
    3.8845    6.9137    0.1603 C   0  0  0  0  0
    2.6518    6.8370    0.8071 C   0  0  0  0  0
    2.5502    6.1273    2.0037 C   0  0  0  0  0
    3.6607    5.4697    2.5364 C   0  0  0  0  0
    1.4928    7.4293    0.3869 O   0  0  0  0  0
    1.4300    7.7776   -0.9906 C   0  0  0  0  0
    0.6791    0.8450    1.2397 H   0  0  0  0  0
    0.5986   -0.9129    1.2714 H   0  0  0  0  0
    0.3411   -0.0131   -0.2563 H   0  0  0  0  0
    2.9839    1.9352    0.8492 H   0  0  0  0  0
    0.7048   -2.0325   -1.0125 H   0  0  0  0  0
   -0.1301   -4.3153   -1.1801 H   0  0  0  0  0
    3.5663   -5.8052    0.4750 H   0  0  0  0  0
    4.3630   -3.5249    0.7658 H   0  0  0  0  0
    2.4755   -9.5410   -0.2368 H   0  0  0  0  0
    1.3627   -9.0478   -1.5285 H   0  0  0  0  0
    0.8024   -9.1199    0.1825 H   0  0  0  0  0
    5.0950   -2.5116   -1.3913 H   0  0  0  0  0
    6.1262   -2.1533    0.0213 H   0  0  0  0  0
    6.1567   -1.1338   -1.4286 H   0  0  0  0  0
    4.8623    3.1896    0.1921 H   0  0  0  0  0
    6.6253    3.2322    0.0933 H   0  0  0  0  0
    7.0092    5.0628    1.9020 H   0  0  0  0  0
    6.2416    5.0940    3.4800 H   0  0  0  0  0
    5.9535    6.3354    0.1728 H   0  0  0  0  0
    4.0136    7.4858   -0.7528 H   0  0  0  0  0
    1.5953    6.0763    2.5206 H   0  0  0  0  0
    3.5511    4.9106    3.4638 H   0  0  0  0  0
    0.4096    8.1106   -1.2036 H   0  0  0  0  0
    1.6396    6.9118   -1.6276 H   0  0  0  0  0
    2.1036    8.6092   -1.2200 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 34  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 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560239

>  <PubChem CID>
73058498

>  <Formula>
C24H25NO4S

>  <Molecular Weight>
423.527000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSCC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSCC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C24H25NO4S/c1-16-13-22(23(26)15-30-14-18-5-11-21(28-3)12-6-18)17(2)25(16)20-9-7-19(8-10-20)24(27)29-4/h5-13H,14-15H2,1-4H3

>  <InChI Key>
MGZAYXLHYDPOOC-UHFFFAOYSA-N

