
 CHEMBL2368435

 45 49  0  0  0  0  0  0  0  0999 V2000
    1.9142   -0.6632    1.3956 C   0  0  0  0  0
    2.5692   -0.4275    0.0047 C   0  0  0  0  0
    3.8038   -1.3507   -0.0290 C   0  0  0  0  0
    1.5676   -0.9380   -1.0469 C   0  0  0  0  0
    2.9350    1.0939   -0.1545 C   0  0  0  0  0
    1.7058    2.0375    0.1035 C   0  0  0  0  0
    2.2741    3.4240   -0.2522 C   0  0  0  0  0
    3.7019    3.1167   -0.7086 C   0  0  0  0  0
    3.5794    1.7446   -1.4323 C   0  0  0  0  0
    2.6810    1.7414   -2.6790 C   0  0  0  0  0
    3.1149    0.6664   -3.5156 O   0  0  0  0  0
    4.3480    0.2525   -3.1205 C   0  0  0  0  0
    4.9550   -0.6924   -3.5969 O   0  0  0  0  0
    4.8612    1.1731   -2.0313 C   0  0  0  0  0
    5.7502    0.5987   -1.1155 O   0  0  0  0  0
    4.5532    4.3086   -1.1493 C   0  0  0  0  0
    5.9403    4.1540   -0.4682 C   0  0  0  0  0
    5.7636    3.1035    0.6413 C   0  0  0  0  0
    4.2726    2.8123    0.6760 C   0  0  0  0  0
    3.8927    1.4578    0.9056 O   0  0  0  0  0
    3.5257    3.8028    1.5837 C   0  0  0  0  0
    3.8862    4.2384    2.6619 O   0  0  0  0  0
    2.3915    4.2081    0.9292 O   0  0  0  0  0
    7.2969    3.7081   -1.5329 Cl  0  0  0  0  0
    4.5349    4.6399   -2.8864 Cl  0  0  0  0  0
    1.7311   -1.7301    1.5729 H   0  0  0  0  0
    2.5534   -0.3051    2.2097 H   0  0  0  0  0
    0.9429   -0.1648    1.4778 H   0  0  0  0  0
    4.5752   -1.0254    0.6764 H   0  0  0  0  0
    4.2418   -1.4137   -1.0258 H   0  0  0  0  0
    3.5348   -2.3786    0.2447 H   0  0  0  0  0
    0.6575   -0.3326   -1.0793 H   0  0  0  0  0
    1.2558   -1.9655   -0.8212 H   0  0  0  0  0
    1.9995   -0.9643   -2.0477 H   0  0  0  0  0
    1.3732    2.0112    1.1470 H   0  0  0  0  0
    0.8497    1.8029   -0.5329 H   0  0  0  0  0
    1.6713    3.9524   -0.9967 H   0  0  0  0  0
    2.7532    2.6574   -3.2677 H   0  0  0  0  0
    1.6217    1.5810   -2.4742 H   0  0  0  0  0
    5.4087    1.9444   -2.5773 H   0  0  0  0  0
    6.3880    0.0628   -1.6295 H   0  0  0  0  0
    4.1145    5.2197   -0.7227 H   0  0  0  0  0
    6.2248    5.1144   -0.0234 H   0  0  0  0  0
    6.1195    3.5116    1.5949 H   0  0  0  0  0
    6.3536    2.1987    0.4812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 37  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2368435

>  <PubChem CID>
73352884

>  <Formula>
C17H20Cl2O6

>  <Molecular Weight>
391.241000

>  <IUPAC Name>


>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C12CC3C4(C15COC(=O)C5O)C(C(CC4(O2)C(=O)O3)Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)[C@@]12C[C@@H]3C4(C15COC(=O)[C@H]5O)[C@H]([C@@H](C[C@@]4(O2)C(=O)O3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C17H20Cl2O6/c1-13(2,3)16-5-8-17(14(16)6-23-11(21)10(14)20)9(19)7(18)4-15(17,25-16)12(22)24-8/h7-10,20H,4-6H2,1-3H3/t7-,8-,9+,10-,14?,15-,16+,17?/m1/s1

>  <InChI Key>
DKVQUUKNXRIAEI-NFEVBFATSA-N

