
 CHEMBL2381287

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2945    0.4393   -0.4597 C   0  0  0  0  0
   -2.6416   -0.6461    0.4170 C   0  0  0  0  0
   -1.2212   -0.3979    0.0450 C   0  0  0  0  0
   -0.0964   -1.1729    0.2730 C   0  0  0  0  0
    1.1388   -0.6772   -0.1510 C   0  0  0  0  0
    1.2344    0.5911   -0.7593 C   0  0  0  0  0
    0.0923    1.3573   -0.9874 C   0  0  0  0  0
   -1.1190    0.8359   -0.5830 C   0  0  0  0  0
   -2.3207    1.4784   -0.7266 O   0  0  0  0  0
    2.4257    1.1397   -1.1641 O   0  0  0  0  0
    3.5477    0.4588   -0.5814 C   0  0  0  0  0
    3.3611   -1.0566   -0.6924 C   0  0  0  0  0
    2.2275   -1.4826    0.0759 O   0  0  0  0  0
    4.8011    0.9433   -1.2850 C   0  0  0  0  0
    4.9588    0.7943   -2.6739 C   0  0  0  0  0
    6.1177    1.2437   -3.3178 C   0  0  0  0  0
    7.1318    1.8572   -2.5771 C   0  0  0  0  0
    6.9808    2.0187   -1.1975 C   0  0  0  0  0
    5.8248    1.5648   -0.5558 C   0  0  0  0  0
    8.5894    2.4376   -3.3001 Cl  0  0  0  0  0
    6.2312    1.0063   -5.0255 Cl  0  0  0  0  0
   -2.8755   -0.4266    1.9127 C   0  0  0  0  0
   -4.2986   -0.7290    2.2889 C   0  0  0  0  0
   -5.1877   -1.1168    1.5518 O   0  0  0  0  0
   -4.5303   -0.5209    3.5986 O   0  0  0  0  0
   -4.1777    0.8951   -0.0012 H   0  0  0  0  0
   -3.6004    0.0229   -1.4288 H   0  0  0  0  0
   -2.9797   -1.6400    0.1027 H   0  0  0  0  0
   -0.1647   -2.1402    0.7598 H   0  0  0  0  0
    0.1515    2.3304   -1.4603 H   0  0  0  0  0
    3.5879    0.7489    0.4781 H   0  0  0  0  0
    4.2381   -1.5848   -0.3023 H   0  0  0  0  0
    3.2105   -1.3832   -1.7296 H   0  0  0  0  0
    4.1654    0.3357   -3.2622 H   0  0  0  0  0
    7.7608    2.5025   -0.6136 H   0  0  0  0  0
    5.7292    1.7103    0.5194 H   0  0  0  0  0
   -2.6512    0.6079    2.1982 H   0  0  0  0  0
   -2.2291   -1.0948    2.4940 H   0  0  0  0  0
   -5.4782   -0.7411    3.7200 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381287

>  <PubChem CID>
71613518

>  <Formula>
C18H14Cl2O5

>  <Molecular Weight>
381.205000

>  <IUPAC Name>
2-[(3R,8S)-3-(3,4-dichlorophenyl)-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(C2=CC3=C(C=C2O1)OC(CO3)C4=CC(=C(C=C4)Cl)Cl)CC(=O)O

>  <Isomeric SMILES>
C1[C@H](C2=CC3=C(C=C2O1)O[C@@H](CO3)C4=CC(=C(C=C4)Cl)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H14Cl2O5/c19-12-2-1-9(3-13(12)20)17-8-24-15-5-11-10(4-18(21)22)7-23-14(11)6-16(15)25-17/h1-3,5-6,10,17H,4,7-8H2,(H,21,22)/t10-,17+/m1/s1

>  <InChI Key>
MSIHAESWQHANGO-QGHHPUGFSA-N

