
 CHEMBL1259075

 65 68  0  0  0  0  0  0  0  0999 V2000
   11.4065    8.9467    4.0464 C   0  0  0  0  0
   10.0546    8.6825    3.4023 C   0  0  0  0  0
   10.0279    7.3308    2.6883 C   0  0  0  0  0
    8.6749    7.0788    2.0193 C   0  0  0  0  0
    8.6417    5.7125    1.3261 C   0  0  0  0  0
    7.3038    5.4950    0.5918 C   0  0  0  0  0
    7.1905    4.1665   -0.2166 C   0  0  0  0  0
    7.1561    2.7801    1.0234 S   0  0  0  0  0
    5.7025    1.9277    0.3724 C   0  0  0  0  0
    4.6919    2.9841   -0.0134 C   0  0  0  0  0
    5.5241    4.1947   -1.0634 S   0  0  0  0  0
    8.2490    3.9715   -1.3151 C   0  0  0  0  0
    8.7748    5.0722   -2.0171 C   0  0  0  0  0
    9.7168    4.9207   -3.0441 C   0  0  0  0  0
   10.1419    3.6559   -3.4470 C   0  0  0  0  0
   11.1084    3.4858   -4.5968 C   0  0  0  0  0
   12.4401    2.8447   -4.1645 C   0  0  0  0  0
   13.4137    2.7147   -5.3296 C   0  0  0  0  0
   13.6727    4.0597   -5.9909 C   0  0  0  0  0
   12.3786    4.7196   -6.4437 C   0  0  0  0  0
   11.2787    4.8152   -5.3691 C   0  0  0  0  0
   11.3188    6.0529   -4.4247 C   0  0  0  0  0
   10.1229    6.0927   -3.6174 O   0  0  0  0  0
   12.5170    6.1727   -3.4731 C   0  0  0  0  0
   11.2588    7.3563   -5.2474 C   0  0  0  0  0
   14.6484    2.1714   -4.8720 O   0  0  0  0  0
    9.5901    2.5526   -2.7880 C   0  0  0  0  0
    8.6703    2.7006   -1.7443 C   0  0  0  0  0
    9.9361    1.2940   -3.1999 O   0  0  0  0  0
   11.3993    9.9131    4.5600 H   0  0  0  0  0
   12.2014    8.9682    3.2943 H   0  0  0  0  0
   11.6494    8.1731    4.7815 H   0  0  0  0  0
    9.8332    9.4858    2.6900 H   0  0  0  0  0
    9.2767    8.7101    4.1746 H   0  0  0  0  0
   10.2380    6.5311    3.4089 H   0  0  0  0  0
   10.8214    7.3005    1.9317 H   0  0  0  0  0
    8.4800    7.8701    1.2852 H   0  0  0  0  0
    7.8762    7.1284    2.7695 H   0  0  0  0  0
    8.7978    4.9314    2.0777 H   0  0  0  0  0
    9.4783    5.6521    0.6229 H   0  0  0  0  0
    7.1399    6.3547   -0.0724 H   0  0  0  0  0
    6.4943    5.5525    1.3352 H   0  0  0  0  0
    5.9902    1.3129   -0.4877 H   0  0  0  0  0
    5.2950    1.2564    1.1346 H   0  0  0  0  0
    3.8559    2.5376   -0.5620 H   0  0  0  0  0
    4.2786    3.4881    0.8678 H   0  0  0  0  0
    8.4543    6.0855   -1.7856 H   0  0  0  0  0
   10.6362    2.7883   -5.3056 H   0  0  0  0  0
   12.2787    1.8436   -3.7472 H   0  0  0  0  0
   12.9098    3.3988   -3.3459 H   0  0  0  0  0
   13.0086    2.0139   -6.0689 H   0  0  0  0  0
   14.3339    3.9176   -6.8552 H   0  0  0  0  0
   14.2320    4.7120   -5.3135 H   0  0  0  0  0
   12.5993    5.6964   -6.8833 H   0  0  0  0  0
   11.9768    4.1164   -7.2699 H   0  0  0  0  0
   10.3382    4.9367   -5.9333 H   0  0  0  0  0
   12.5488    5.3661   -2.7380 H   0  0  0  0  0
   12.4345    7.0896   -2.8760 H   0  0  0  0  0
   13.4687    6.2163   -4.0050 H   0  0  0  0  0
   10.4260    7.3327   -5.9589 H   0  0  0  0  0
   12.1852    7.5440   -5.7975 H   0  0  0  0  0
   11.0768    8.2193   -4.5956 H   0  0  0  0  0
   14.9813    2.7388   -4.1560 H   0  0  0  0  0
    8.2667    1.8057   -1.2827 H   0  0  0  0  0
    9.5127    0.6410   -2.6192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 26  1  0  0  0
 18 19  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
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 64  1  0  0  0
 29 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1259075

>  <PubChem CID>
49783409

>  <Formula>
C24H36O3S2

>  <Molecular Weight>
436.669000

>  <IUPAC Name>
(6aR,9R,10aR)-3-(2-hexyl-1,3-dithiolan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCC1(SCCS1)C2=CC3=C(C4CC(CCC4C(O3)(C)C)O)C(=C2)O

>  <Isomeric SMILES>
CCCCCCC1(SCCS1)C2=CC3=C([C@@H]4C[C@@H](CC[C@H]4C(O3)(C)C)O)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C24H36O3S2/c1-4-5-6-7-10-24(28-11-12-29-24)16-13-20(26)22-18-15-17(25)8-9-19(18)23(2,3)27-21(22)14-16/h13-14,17-19,25-26H,4-12,15H2,1-3H3/t17-,18-,19-/m1/s1

>  <InChI Key>
BNDLXLKMHFSKCI-GUDVDZBRSA-N

