
 CHEMBL416518

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.9573    0.4865    5.2630 C   0  0  0  0  0
    1.4274   -0.8785    5.2389 O   0  0  0  0  0
    1.9825   -0.9361    3.9989 C   0  0  0  0  0
    1.8666    0.2507    3.3211 C   0  0  0  0  0
    1.2250    1.2070    4.0436 O   0  0  0  0  0
    2.3551    0.4078    2.0428 C   0  0  0  0  0
    2.9913   -0.6833    1.4235 C   0  0  0  0  0
    3.1053   -1.9010    2.1340 C   0  0  0  0  0
    2.5975   -2.0315    3.4334 C   0  0  0  0  0
    3.5091   -0.5745    0.0062 C   0  0  0  0  0
    4.6075    0.3897   -0.1155 N   0  0  0  0  0
    4.4166    1.7196   -0.4434 C   0  0  0  0  0
    3.2461    2.4414   -0.7510 C   0  0  0  0  0
    3.3407    3.8178   -0.9594 C   0  0  0  0  0
    4.5711    4.4554   -0.9131 C   0  0  0  0  0
    5.7367    3.7238   -0.6648 C   0  0  0  0  0
    5.6672    2.3351   -0.4024 C   0  0  0  0  0
    6.6408    1.3191   -0.1056 C   0  0  0  0  0
    5.9525    0.1209    0.1164 C   0  0  0  0  0
    6.4399   -1.1799    0.5116 C   0  0  0  0  0
    5.9788   -2.2727    0.2201 O   0  0  0  0  0
    7.5025   -1.1003    1.3347 O   0  0  0  0  0
    8.0993    1.4806   -0.0724 C   0  0  0  0  0
    8.6684    2.5980    0.5599 C   0  0  0  0  0
   10.0343    2.7778    0.4732 C   0  0  0  0  0
   10.8459    1.8760   -0.1708 C   0  0  0  0  0
   10.3358    0.7497   -0.7749 C   0  0  0  0  0
    8.9471    0.5665   -0.7435 C   0  0  0  0  0
   12.1548    2.2434   -0.1458 O   0  0  0  0  0
   12.0627    3.5211    0.5179 C   0  0  0  0  0
   10.7300    3.8356    0.9725 O   0  0  0  0  0
   -0.1253    0.4828    5.4347 H   0  0  0  0  0
    1.4430    1.0118    6.0935 H   0  0  0  0  0
    2.2366    1.3649    1.5503 H   0  0  0  0  0
    3.5904   -2.7601    1.6717 H   0  0  0  0  0
    2.6805   -2.9654    3.9777 H   0  0  0  0  0
    2.6964   -0.2630   -0.6599 H   0  0  0  0  0
    3.8431   -1.5374   -0.3887 H   0  0  0  0  0
    2.2744    1.9603   -0.7979 H   0  0  0  0  0
    2.4396    4.3932   -1.1581 H   0  0  0  0  0
    4.6329    5.5284   -1.0751 H   0  0  0  0  0
    6.6912    4.2415   -0.6578 H   0  0  0  0  0
    7.7122   -2.0333    1.5351 H   0  0  0  0  0
    8.0624    3.3241    1.0901 H   0  0  0  0  0
   10.9851    0.0427   -1.2782 H   0  0  0  0  0
    8.5279   -0.2945   -1.2584 H   0  0  0  0  0
   12.7373    3.5207    1.3811 H   0  0  0  0  0
   12.3889    4.3008   -0.1815 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 43  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL416518

>  <PubChem CID>
44266549

>  <Formula>
C24H17NO6

>  <Molecular Weight>
415.401000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)indole-2-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)CN3C4=CC=CC=C4C(=C3C(=O)O)C5=CC6=C(C=C5)OCO6

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)CN3C4=CC=CC=C4C(=C3C(=O)O)C5=CC6=C(C=C5)OCO6

>  <InChI Std. ID>
InChI=1S/C24H17NO6/c26-24(27)23-22(15-6-8-19-21(10-15)31-13-29-19)16-3-1-2-4-17(16)25(23)11-14-5-7-18-20(9-14)30-12-28-18/h1-10H,11-13H2,(H,26,27)

>  <InChI Key>
ARFKWLZSBLEADD-UHFFFAOYSA-N

