
 CHEMBL274370

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.5849   -0.4987    0.1332 C   0  0  0  0  0
    2.8028   -0.1072    0.7583 O   0  0  0  0  0
    3.2846    1.1266    0.4161 C   0  0  0  0  0
    4.6267    1.3519    0.7334 C   0  0  0  0  0
    5.2418    2.5701    0.4218 C   0  0  0  0  0
    4.5160    3.5775   -0.2206 C   0  0  0  0  0
    3.1632    3.3549   -0.5131 C   0  0  0  0  0
    2.5481    2.1419   -0.1899 C   0  0  0  0  0
    5.1249    4.8502   -0.5977 C   0  0  0  0  0
    6.2772    4.9775   -1.3695 C   0  0  0  0  0
    6.5232    6.3392   -1.5551 N   0  0  0  0  0
    5.4496    7.0611   -1.0094 C   0  0  0  0  0
    4.6273    6.1573   -0.3365 C   0  0  0  0  0
    3.5095    6.6441    0.3792 C   0  0  0  0  0
    3.1639    7.9957    0.3274 C   0  0  0  0  0
    3.9449    8.8736   -0.4108 C   0  0  0  0  0
    5.0867    8.4238   -1.0885 C   0  0  0  0  0
    2.0429    8.3277    1.0379 O   0  0  0  0  0
    1.3793    9.5203    0.6378 C   0  0  0  0  0
    7.6408    6.9319   -2.2396 C   0  0  0  0  0
    8.1402    8.1733   -1.8086 C   0  0  0  0  0
    9.1740    8.7468   -2.5207 C   0  0  0  0  0
    9.7452    8.1229   -3.6014 C   0  0  0  0  0
    9.3105    6.8909   -4.0329 C   0  0  0  0  0
    8.2384    6.2966   -3.3521 C   0  0  0  0  0
   10.7410    8.8592   -4.1612 O   0  0  0  0  0
   10.6945   10.0447   -3.3401 C   0  0  0  0  0
    9.7383    9.9575   -2.2627 O   0  0  0  0  0
    7.1222    3.9135   -1.8253 C   0  0  0  0  0
    8.3037    3.7282   -1.5778 O   0  0  0  0  0
    6.4494    3.0796   -2.6427 O   0  0  0  0  0
    1.3959   -1.5449    0.3916 H   0  0  0  0  0
    1.6604   -0.4334   -0.9580 H   0  0  0  0  0
    0.7421    0.0925    0.5056 H   0  0  0  0  0
    5.2019    0.5678    1.2197 H   0  0  0  0  0
    6.2866    2.7147    0.6859 H   0  0  0  0  0
    2.5732    4.1252   -1.0057 H   0  0  0  0  0
    1.4951    2.0271   -0.4230 H   0  0  0  0  0
    2.8851    5.9574    0.9452 H   0  0  0  0  0
    3.7019    9.9294   -0.4764 H   0  0  0  0  0
    5.6573    9.1335   -1.6802 H   0  0  0  0  0
    0.4279    9.5683    1.1762 H   0  0  0  0  0
    1.1554    9.5089   -0.4346 H   0  0  0  0  0
    1.9607   10.4064    0.9103 H   0  0  0  0  0
    7.7650    8.6830   -0.9280 H   0  0  0  0  0
    9.7713    6.4054   -4.8861 H   0  0  0  0  0
    7.8643    5.3571   -3.7471 H   0  0  0  0  0
   11.6887   10.2193   -2.9142 H   0  0  0  0  0
   10.4293   10.8987   -3.9753 H   0  0  0  0  0
    7.1004    2.3810   -2.8538 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 28  1  0  0  0
 22 23  2  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL274370

>  <PubChem CID>
44266565

>  <Formula>
C24H19NO6

>  <Molecular Weight>
417.417000

>  <IUPAC Name>
1-(1,3-benzodioxol-5-yl)-5-methoxy-3-(4-methoxyphenyl)indole-2-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(N(C3=C2C=C(C=C3)OC)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(N(C3=C2C=C(C=C3)OC)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H19NO6/c1-28-16-6-3-14(4-7-16)22-18-12-17(29-2)8-9-19(18)25(23(22)24(26)27)15-5-10-20-21(11-15)31-13-30-20/h3-12H,13H2,1-2H3,(H,26,27)

>  <InChI Key>
ALNZRBOFBJCSQN-UHFFFAOYSA-N

