
 CHEMBL2381304

 65 69  0  0  0  0  0  0  0  0999 V2000
    8.9058    0.3400    5.7903 C   0  0  0  0  0
    7.9938    1.7011    5.1083 S   0  0  0  0  0
    6.6078    1.5377    5.4954 O   0  0  0  0  0
    8.7252    2.9135    5.4215 O   0  0  0  0  0
    8.1132    1.4216    3.3484 C   0  0  0  0  0
    7.4460    2.5413    2.5652 C   0  0  0  0  0
    7.4478    2.2537    1.0669 C   0  0  0  0  0
    6.8278    3.3192    0.3447 O   0  0  0  0  0
    7.5503    4.4597    0.1326 C   0  0  0  0  0
    6.7897    5.6112   -0.0750 C   0  0  0  0  0
    7.4070    6.8456   -0.3151 C   0  0  0  0  0
    8.8077    6.9516   -0.3578 C   0  0  0  0  0
    9.5560    5.7741   -0.1664 C   0  0  0  0  0
    8.9377    4.5420    0.0715 C   0  0  0  0  0
    9.5272    8.2101   -0.6108 C   0  0  0  0  0
    9.5113    9.2714    0.3018 C   0  0  0  0  0
   10.2390   10.4380    0.0746 C   0  0  0  0  0
   11.0244   10.5588   -1.0723 C   0  0  0  0  0
   11.0828    9.5109   -2.0010 C   0  0  0  0  0
   10.3128    8.3553   -1.7675 C   0  0  0  0  0
   11.9718    9.6164   -3.2257 C   0  0  0  0  0
   11.1933   10.0698   -4.4608 C   0  0  0  0  0
   12.0774   10.2402   -5.5797 O   0  0  0  0  0
   12.9071    9.1566   -5.7262 C   0  0  0  0  0
   13.1282    8.2201   -4.6980 C   0  0  0  0  0
   12.5687    8.3275   -3.4523 O   0  0  0  0  0
   13.9393    7.1065   -4.9102 C   0  0  0  0  0
   14.5301    6.9737   -6.1479 C   0  0  0  0  0
   14.3607    7.9160   -7.1532 C   0  0  0  0  0
   13.5482    9.0217   -6.9602 C   0  0  0  0  0
   15.1948    7.5340   -8.3265 C   0  0  0  0  0
   15.4533    6.0652   -7.9402 C   0  0  0  0  0
   15.3520    5.9361   -6.5015 O   0  0  0  0  0
   16.4750    8.3626   -8.3910 C   0  0  0  0  0
   17.2326    8.0452   -9.6451 C   0  0  0  0  0
   18.0278    7.1336   -9.7953 O   0  0  0  0  0
   16.9089    8.8528  -10.6695 O   0  0  0  0  0
    8.8085    9.1729    1.4406 F   0  0  0  0  0
    6.3751    8.2057   -0.6034 Cl  0  0  0  0  0
    9.9398    0.3984    5.4434 H   0  0  0  0  0
    8.4408   -0.5942    5.4687 H   0  0  0  0  0
    8.8725    0.4191    6.8791 H   0  0  0  0  0
    7.6386    0.4566    3.1419 H   0  0  0  0  0
    9.1782    1.3580    3.0996 H   0  0  0  0  0
    7.9510    3.4921    2.7718 H   0  0  0  0  0
    6.4114    2.6833    2.9010 H   0  0  0  0  0
    6.8371    1.3623    0.8791 H   0  0  0  0  0
    8.4439    2.0114    0.6833 H   0  0  0  0  0
    5.7053    5.5427   -0.0446 H   0  0  0  0  0
   10.6451    5.8119   -0.2033 H   0  0  0  0  0
    9.5757    3.6727    0.1870 H   0  0  0  0  0
   10.2018   11.2381    0.8080 H   0  0  0  0  0
   11.6030   11.4678   -1.2235 H   0  0  0  0  0
   10.3470    7.5381   -2.4891 H   0  0  0  0  0
   12.7957   10.3129   -3.0172 H   0  0  0  0  0
   10.7056   11.0344   -4.2809 H   0  0  0  0  0
   10.4119    9.3514   -4.7434 H   0  0  0  0  0
   14.1031    6.3719   -4.1312 H   0  0  0  0  0
   13.4017    9.7597   -7.7415 H   0  0  0  0  0
   14.6359    7.5853   -9.2677 H   0  0  0  0  0
   16.4314    5.6946   -8.2605 H   0  0  0  0  0
   14.6906    5.4092   -8.3811 H   0  0  0  0  0
   17.1342    8.1808   -7.5328 H   0  0  0  0  0
   16.2556    9.4378   -8.3796 H   0  0  0  0  0
   17.4620    8.5353  -11.4142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 24 30  1  0  0  0
 24 25  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381304

>  <PubChem CID>
71615470

>  <Formula>
C28H26ClFO8S

>  <Molecular Weight>
577.016000

>  <IUPAC Name>
2-[(8S)-3-[3-[2-chloro-4-(3-methylsulfonylpropoxy)phenyl]-4-fluorophenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)CCCOC1=CC(=C(C=C1)C2=C(C=CC(=C2)C3COC4=C(O3)C=C5C(=C4)C(CO5)CC(=O)O)F)Cl

>  <Isomeric SMILES>
CS(=O)(=O)CCCOC1=CC(=C(C=C1)C2=C(C=CC(=C2)C3COC4=C(O3)C=C5C(=C4)[C@@H](CO5)CC(=O)O)F)Cl

>  <InChI Std. ID>
InChI=1S/C28H26ClFO8S/c1-39(33,34)8-2-7-35-18-4-5-19(22(29)11-18)21-9-16(3-6-23(21)30)27-15-37-25-12-20-17(10-28(31)32)14-36-24(20)13-26(25)38-27/h3-6,9,11-13,17,27H,2,7-8,10,14-15H2,1H3,(H,31,32)/t17-,27?/m1/s1

>  <InChI Key>
ASZJCGOCZYMHMB-MOJDWNGGSA-N

