
 CHEMBL2304197

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6186    0.0902   -0.5391 C   0  0  0  0  0
    3.1683    1.5183   -0.9327 C   0  0  0  0  0
    3.9171    1.8958   -2.2055 C   0  0  0  0  0
    1.6678    1.4474   -1.2908 C   0  0  0  0  0
    3.3812    2.4766    0.2795 C   0  0  0  0  0
    4.7110    2.4432    1.1020 C   0  0  0  0  0
    4.8988    3.8376    1.7412 C   0  0  0  0  0
    4.3282    4.7003    0.6755 C   0  0  0  0  0
    2.9752    3.9741    0.2937 C   0  0  0  0  0
    1.5967    3.9353    1.1462 C   0  0  0  0  0
    0.5436    4.3791    0.1475 C   0  0  0  0  0
   -0.6630    4.2580    0.2931 O   0  0  0  0  0
    1.1435    4.9482   -0.9162 O   0  0  0  0  0
    2.5029    5.0888   -0.5860 C   0  0  0  0  0
    2.7315    6.2548    0.3133 O   0  0  0  0  0
    3.8135    5.9824    1.2349 C   0  0  0  0  0
    4.8920    7.0571    1.0654 C   0  0  0  0  0
    5.5615    6.7194   -0.2546 C   0  0  0  0  0
    5.5034    5.1760   -0.2679 C   0  0  0  0  0
    5.6871    4.4670   -1.8634 Cl  0  0  0  0  0
    4.7498    7.5372   -1.6179 Cl  0  0  0  0  0
    3.7836    5.5581    2.7460 C   0  0  0  0  0
    3.5420    6.2900    3.6944 O   0  0  0  0  0
    4.1455    4.2141    2.8803 O   0  0  0  0  0
    1.4974    4.7404    2.2966 O   0  0  0  0  0
    3.0906   -0.2625    0.3541 H   0  0  0  0  0
    4.6936    0.0502   -0.3332 H   0  0  0  0  0
    3.4154   -0.6268   -1.3435 H   0  0  0  0  0
    4.9984    1.8701   -2.0489 H   0  0  0  0  0
    3.6042    2.8769   -2.5716 H   0  0  0  0  0
    3.7063    1.1832   -3.0130 H   0  0  0  0  0
    1.0578    1.1897   -0.4181 H   0  0  0  0  0
    1.4784    0.6838   -2.0548 H   0  0  0  0  0
    1.3070    2.3971   -1.6948 H   0  0  0  0  0
    2.7585    1.9603    1.0227 H   0  0  0  0  0
    5.5498    2.2315    0.4294 H   0  0  0  0  0
    4.6804    1.6658    1.8735 H   0  0  0  0  0
    5.9528    3.9906    1.9961 H   0  0  0  0  0
    1.2824    2.9323    1.4479 H   0  0  0  0  0
    3.0607    5.2259   -1.5124 H   0  0  0  0  0
    5.6358    7.0038    1.8709 H   0  0  0  0  0
    4.4689    8.0677    1.0772 H   0  0  0  0  0
    6.5970    7.0747   -0.2690 H   0  0  0  0  0
    6.4442    4.8814    0.2136 H   0  0  0  0  0
    0.5655    4.7302    2.5940 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  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 16  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 25  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2304197

>  <PubChem CID>
71718506

>  <Formula>
C17H20Cl2O6

>  <Molecular Weight>
391.241000

>  <IUPAC Name>


>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1CC2C34C15C(C(=O)OC5OC3(CC(C4Cl)Cl)C(=O)O2)O

>  <Isomeric SMILES>
CC(C)(C)[C@@H]1C[C@@H]2C34[C@]15[C@H](C(=O)O[C@H]5O[C@]3(C[C@H]([C@@H]4Cl)Cl)C(=O)O2)O

>  <InChI Std. ID>
InChI=1S/C17H20Cl2O6/c1-14(2,3)7-4-8-17-9(19)6(18)5-15(17,12(22)23-8)25-13-16(7,17)10(20)11(21)24-13/h6-10,13,20H,4-5H2,1-3H3/t6-,7+,8-,9+,10+,13+,15-,16+,17?/m1/s1

>  <InChI Key>
AHTCCGZPYMLWRO-GPUYIJSYSA-N

