
 CHEMBL23418

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.7549    4.3211   -5.7116 C   0  0  0  0  0
    2.8787    3.3096   -5.5866 C   0  0  0  0  0
    3.2829    3.0831   -4.2083 N   0  0  0  0  0
    4.2335    3.8288   -3.5615 C   0  0  0  0  0
    4.4809    3.2618   -2.3235 C   0  0  0  0  0
    3.5861    2.1431   -2.2094 C   0  0  0  0  0
    2.8348    2.0710   -3.3863 C   0  0  0  0  0
    1.8418    1.0924   -3.5772 C   0  0  0  0  0
    1.6210    0.1518   -2.5573 C   0  0  0  0  0
    2.3746    0.2007   -1.3815 C   0  0  0  0  0
    3.3506    1.1877   -1.1974 C   0  0  0  0  0
    0.5757   -0.8870   -2.7808 C   0  0  0  0  0
   -0.1409   -0.9253   -3.7685 O   0  0  0  0  0
    0.5572   -1.7729   -1.7527 O   0  0  0  0  0
   -0.3918   -2.8290   -1.9065 C   0  0  0  0  0
    5.4528    3.7063   -1.2555 C   0  0  0  0  0
    6.7264    4.2129   -1.9295 C   0  0  0  0  0
    7.2025    5.5251   -1.7454 C   0  0  0  0  0
    8.3995    5.8817   -2.3347 C   0  0  0  0  0
    9.1274    5.0031   -3.0986 C   0  0  0  0  0
    8.7012    3.7138   -3.3171 C   0  0  0  0  0
    7.5001    3.3168   -2.7193 C   0  0  0  0  0
   10.2743    5.5553   -3.5758 O   0  0  0  0  0
   10.2043    6.8724   -2.9901 C   0  0  0  0  0
    8.9995    7.0981   -2.2306 O   0  0  0  0  0
    4.7803    4.6797   -0.2790 C   0  0  0  0  0
    4.1692    5.6829   -0.6262 O   0  0  0  0  0
    4.9228    4.3344    1.0784 N   0  0  0  0  0
    4.3592    5.2363    2.3530 S   0  0  0  0  0
    4.6040    4.4225    3.5250 O   0  0  0  0  0
    4.9008    6.5738    2.2518 O   0  0  0  0  0
    2.6075    5.2726    2.1010 C   0  0  0  0  0
    1.9664    6.4772    1.8177 C   0  0  0  0  0
    0.5813    6.4957    1.6268 C   0  0  0  0  0
   -0.1781    5.3182    1.7213 C   0  0  0  0  0
    0.4918    4.1188    2.0308 C   0  0  0  0  0
    1.8749    4.0910    2.2210 C   0  0  0  0  0
   -1.6875    5.2825    1.5085 C   0  0  0  0  0
   -2.3708    6.6529    1.4229 C   0  0  0  0  0
   -2.0418    4.4670    0.2581 C   0  0  0  0  0
    1.4893    4.4605   -6.7644 H   0  0  0  0  0
    2.0516    5.2935   -5.3047 H   0  0  0  0  0
    0.8610    3.9897   -5.1738 H   0  0  0  0  0
    3.7640    3.6536   -6.1342 H   0  0  0  0  0
    2.5865    2.3479   -6.0208 H   0  0  0  0  0
    4.6770    4.6947   -4.0393 H   0  0  0  0  0
    1.2556    1.0602   -4.4920 H   0  0  0  0  0
    2.2162   -0.5255   -0.5876 H   0  0  0  0  0
    3.9203    1.2024   -0.2733 H   0  0  0  0  0
   -0.3195   -3.4777   -1.0289 H   0  0  0  0  0
   -0.1612   -3.4239   -2.7957 H   0  0  0  0  0
   -1.4087   -2.4281   -1.9584 H   0  0  0  0  0
    5.7556    2.8216   -0.6778 H   0  0  0  0  0
    6.6731    6.2671   -1.1545 H   0  0  0  0  0
    9.2813    3.0290   -3.9252 H   0  0  0  0  0
    7.1551    2.2952   -2.8776 H   0  0  0  0  0
   11.0666    7.0056   -2.3260 H   0  0  0  0  0
   10.2595    7.6178   -3.7914 H   0  0  0  0  0
    5.3996    3.4899    1.3750 H   0  0  0  0  0
    2.5328    7.4025    1.7331 H   0  0  0  0  0
    0.1159    7.4514    1.3993 H   0  0  0  0  0
   -0.0689    3.1905    2.1258 H   0  0  0  0  0
    2.3658    3.1527    2.4644 H   0  0  0  0  0
   -2.1195    4.7746    2.3818 H   0  0  0  0  0
   -2.0378    7.2171    0.5444 H   0  0  0  0  0
   -2.1674    7.2547    2.3153 H   0  0  0  0  0
   -3.4576    6.5372    1.3451 H   0  0  0  0  0
   -1.5859    4.8981   -0.6402 H   0  0  0  0  0
   -3.1265    4.4360    0.1077 H   0  0  0  0  0
   -1.6967    3.4308    0.3408 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 50  1  0  0  0
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 15 52  1  0  0  0
 16 26  1  0  0  0
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 16 53  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 38 64  1  0  0  0
 39 65  1  0  0  0
 39 66  1  0  0  0
 39 67  1  0  0  0
 40 68  1  0  0  0
 40 69  1  0  0  0
 40 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL23418

>  <PubChem CID>
18738889

>  <Formula>
C30H30N2O7S

>  <Molecular Weight>
562.637000

>  <IUPAC Name>
methyl 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxylate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1C=C(C2=C1C=C(C=C2)C(=O)OC)C(C3=CC4=C(C=C3)OCO4)C(=O)NS(=O)(=O)C5=CC=C(C=C5)C(C)C

>  <Isomeric SMILES>
CCN1C=C(C2=C1C=C(C=C2)C(=O)OC)C(C3=CC4=C(C=C3)OCO4)C(=O)NS(=O)(=O)C5=CC=C(C=C5)C(C)C

>  <InChI Std. ID>
InChI=1S/C30H30N2O7S/c1-5-32-16-24(23-12-8-21(14-25(23)32)30(34)37-4)28(20-9-13-26-27(15-20)39-17-38-26)29(33)31-40(35,36)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,33)

>  <InChI Key>
AXDHCWCWSPYZIW-UHFFFAOYSA-N

