
 CHEMBL41087

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.3935    1.0519    1.8579 C   0  0  0  0  0
    0.8435    0.6755    1.2645 O   0  0  0  0  0
    1.6914    1.6992    0.9442 C   0  0  0  0  0
    2.7133    1.3691    0.0583 C   0  0  0  0  0
    3.6374    2.3349   -0.3516 C   0  0  0  0  0
    3.5711    3.6581    0.1211 C   0  0  0  0  0
    2.5399    3.9680    1.0133 C   0  0  0  0  0
    1.6158    3.0006    1.4304 C   0  0  0  0  0
    4.6142    4.6514   -0.3610 C   0  0  0  0  0
    4.3589    6.1867   -0.3597 C   0  0  0  0  0
    4.9914    6.7950    0.9262 C   0  0  0  0  0
    6.1177    5.8061    1.1443 C   0  0  0  0  0
    5.8954    4.6066    0.4506 C   0  0  0  0  0
    6.8025    3.5604    0.5514 C   0  0  0  0  0
    7.9218    3.7279    1.3624 C   0  0  0  0  0
    8.1511    4.9219    2.0545 C   0  0  0  0  0
    7.2424    5.9763    1.9440 C   0  0  0  0  0
    8.7898    2.6790    1.4619 O   0  0  0  0  0
    4.1172    7.0223    2.1517 C   0  0  0  0  0
    3.9858    6.0721    3.1829 C   0  0  0  0  0
    3.1487    6.3539    4.2434 C   0  0  0  0  0
    2.4622    7.5390    4.3309 C   0  0  0  0  0
    2.5851    8.5144    3.3694 C   0  0  0  0  0
    3.4229    8.2517    2.2794 C   0  0  0  0  0
    1.6834    7.6082    5.4427 O   0  0  0  0  0
    1.9339    6.3132    6.0281 C   0  0  0  0  0
    2.8907    5.5260    5.2908 O   0  0  0  0  0
    2.9883    6.6379   -0.7851 C   0  0  0  0  0
    2.1181    5.9712   -1.3184 O   0  0  0  0  0
    2.8217    7.9722   -0.6931 O   0  0  0  0  0
   -1.0194    0.1568    1.9225 H   0  0  0  0  0
   -0.9242    1.7852    1.2406 H   0  0  0  0  0
   -0.2438    1.4273    2.8753 H   0  0  0  0  0
    2.7864    0.3557   -0.3274 H   0  0  0  0  0
    4.4125    2.0417   -1.0568 H   0  0  0  0  0
    2.4069    4.9724    1.3954 H   0  0  0  0  0
    0.8512    3.3034    2.1377 H   0  0  0  0  0
    4.8565    4.3848   -1.4007 H   0  0  0  0  0
    4.9942    6.5647   -1.1837 H   0  0  0  0  0
    5.4509    7.7581    0.6610 H   0  0  0  0  0
    6.6495    2.6241    0.0258 H   0  0  0  0  0
    9.0267    5.0427    2.6849 H   0  0  0  0  0
    7.4050    6.9022    2.4879 H   0  0  0  0  0
    9.4682    2.9016    2.1200 H   0  0  0  0  0
    4.5026    5.1169    3.1591 H   0  0  0  0  0
    2.0484    9.4525    3.4527 H   0  0  0  0  0
    3.5341    9.0213    1.5165 H   0  0  0  0  0
    2.3063    6.4549    7.0489 H   0  0  0  0  0
    0.9879    5.7607    6.0723 H   0  0  0  0  0
    1.9249    8.1156   -1.0657 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41087

>  <PubChem CID>
10453858

>  <Formula>
C24H20O6

>  <Molecular Weight>
404.418000

>  <IUPAC Name>
(1S,2R,3R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](C3=C2C=C(C=C3)O)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1

>  <InChI Key>
BJSXTKDRYZUWEL-VJBWXMMDSA-N

