
 CHEMBL3287697

 57 58  0  0  0  0  0  0  0  0999 V2000
    0.5601   -0.7380    0.2099 C   0  0  0  0  0
    2.0535   -0.5922    0.0520 C   0  0  0  0  0
    2.6184    0.6970    0.1331 C   0  0  0  0  0
    3.9980    0.8643    0.0193 C   0  0  0  0  0
    4.8248   -0.2443   -0.1835 C   0  0  0  0  0
    4.2918   -1.5381   -0.2938 C   0  0  0  0  0
    2.8976   -1.6947   -0.2044 C   0  0  0  0  0
    2.3479   -2.9336   -0.3887 O   0  0  0  0  0
    5.2714   -2.6551   -0.5302 C   0  0  0  0  0
    6.4245   -2.3644   -0.8514 O   0  0  0  0  0
    4.8261   -4.1018   -0.3704 C   0  0  0  0  0
    5.9558   -5.1419   -0.4813 C   0  0  0  0  0
    6.8960   -5.1056    0.7246 C   0  0  0  0  0
    5.3482   -6.5417   -0.6133 C   0  0  0  0  0
    1.7446    1.7236    0.3840 O   0  0  0  0  0
    2.0978    3.0117   -0.1138 C   0  0  0  0  0
    0.9260    3.9685    0.1254 C   0  0  0  0  0
   -0.4327    3.4735   -0.3792 C   0  0  0  0  0
   -0.4572    3.1634   -1.8723 C   0  0  0  0  0
   -1.8028    2.8351   -2.2310 O   0  0  0  0  0
   -2.0621    2.6847   -3.5694 C   0  0  0  0  0
   -3.3828    2.8897   -4.0012 C   0  0  0  0  0
   -3.7285    2.7463   -5.3484 C   0  0  0  0  0
   -2.7536    2.3776   -6.2788 C   0  0  0  0  0
   -1.4405    2.1433   -5.8517 C   0  0  0  0  0
   -1.0971    2.2976   -4.5057 C   0  0  0  0  0
   -3.0588    2.2164   -7.7211 C   0  0  0  0  0
   -2.3222    1.7212   -8.5514 O   0  0  0  0  0
   -4.2552    2.7290   -8.0540 O   0  0  0  0  0
   -4.6280    3.3451   -2.8913 Cl  0  0  0  0  0
    0.1989   -0.1400    1.0542 H   0  0  0  0  0
    0.2584   -1.7676    0.4272 H   0  0  0  0  0
    0.0554   -0.4112   -0.7041 H   0  0  0  0  0
    4.4665    1.8385    0.1145 H   0  0  0  0  0
    5.9005   -0.0894   -0.2531 H   0  0  0  0  0
    1.4610   -2.8382   -0.7710 H   0  0  0  0  0
    4.1162   -4.3041   -1.1808 H   0  0  0  0  0
    4.3233   -4.2154    0.5966 H   0  0  0  0  0
    6.5460   -4.9420   -1.3845 H   0  0  0  0  0
    6.3511   -5.2791    1.6597 H   0  0  0  0  0
    7.4083   -4.1430    0.8058 H   0  0  0  0  0
    7.6652   -5.8803    0.6365 H   0  0  0  0  0
    4.7520   -6.8007    0.2687 H   0  0  0  0  0
    6.1312   -7.2997   -0.7276 H   0  0  0  0  0
    4.6956   -6.6039   -1.4917 H   0  0  0  0  0
    2.3269    2.9573   -1.1843 H   0  0  0  0  0
    2.9692    3.4041    0.4217 H   0  0  0  0  0
    1.1579    4.9400   -0.3260 H   0  0  0  0  0
    0.8308    4.1343    1.2061 H   0  0  0  0  0
   -1.1927    4.2327   -0.1551 H   0  0  0  0  0
   -0.7447    2.5819    0.1798 H   0  0  0  0  0
    0.1964    2.3089   -2.0746 H   0  0  0  0  0
   -0.1225    4.0395   -2.4387 H   0  0  0  0  0
   -4.7540    2.9188   -5.6648 H   0  0  0  0  0
   -0.6794    1.8404   -6.5682 H   0  0  0  0  0
   -0.0709    2.0920   -4.2191 H   0  0  0  0  0
   -4.3084    2.5973   -9.0228 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287697

>  <PubChem CID>
90643874

>  <Formula>
C23H27ClO6

>  <Molecular Weight>
434.913000

>  <IUPAC Name>
3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCOC2=C(C=C(C=C2)C(=O)O)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCOC2=C(C=C(C=C2)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C23H27ClO6/c1-14(2)12-19(25)17-7-9-20(15(3)22(17)26)29-10-4-5-11-30-21-8-6-16(23(27)28)13-18(21)24/h6-9,13-14,26H,4-5,10-12H2,1-3H3,(H,27,28)

>  <InChI Key>
DOUCTXYLBQZORZ-UHFFFAOYSA-N

