
 CHEMBL322112

 69 73  0  0  0  0  0  0  0  0999 V2000
   13.3818    8.6861    1.5029 C   0  0  0  0  0
   11.8895    8.6011    1.2245 C   0  0  0  0  0
   11.4311    7.1559    1.0260 C   0  0  0  0  0
    9.9309    7.0891    0.7334 C   0  0  0  0  0
    9.4489    5.6435    0.5687 C   0  0  0  0  0
    7.9464    5.6063    0.2273 C   0  0  0  0  0
    7.3366    4.1924   -0.0065 C   0  0  0  0  0
    7.3993    3.2894    1.6275 S   0  0  0  0  0
    5.7284    2.6912    1.6049 C   0  0  0  0  0
    5.2725    1.7154    2.4888 C   0  0  0  0  0
    3.9513    1.2718    2.4034 C   0  0  0  0  0
    3.0914    1.8085    1.4421 C   0  0  0  0  0
    3.5479    2.7939    0.5644 C   0  0  0  0  0
    4.8693    3.2287    0.6472 C   0  0  0  0  0
    5.5307    4.4709   -0.4284 S   0  0  0  0  0
    7.9496    3.3801   -1.1645 C   0  0  0  0  0
    8.5390    4.0171   -2.2713 C   0  0  0  0  0
    9.0357    3.2987   -3.3681 C   0  0  0  0  0
    8.9169    1.9115   -3.4279 C   0  0  0  0  0
    9.3586    1.1470   -4.6561 C   0  0  0  0  0
   10.5529    0.2123   -4.3598 C   0  0  0  0  0
   11.3223   -0.2397   -5.5759 C   0  0  0  0  0
   11.1226    0.2955   -6.7888 C   0  0  0  0  0
   10.1378    1.3847   -7.0696 C   0  0  0  0  0
    9.5782    2.1155   -5.8359 C   0  0  0  0  0
   10.3227    3.4070   -5.3992 C   0  0  0  0  0
    9.5873    4.0738   -4.3492 O   0  0  0  0  0
   11.7713    3.2310   -4.9248 C   0  0  0  0  0
   10.3361    4.4379   -6.5475 C   0  0  0  0  0
   12.3150   -1.3440   -5.3484 C   0  0  0  0  0
    8.3291    1.2653   -2.3373 C   0  0  0  0  0
    7.8545    1.9769   -1.2302 C   0  0  0  0  0
    8.1927   -0.0959   -2.3682 O   0  0  0  0  0
   13.6802    9.7292    1.6477 H   0  0  0  0  0
   13.9607    8.2806    0.6677 H   0  0  0  0  0
   13.6452    8.1293    2.4077 H   0  0  0  0  0
   11.6574    9.1916    0.3305 H   0  0  0  0  0
   11.3428    9.0518    2.0613 H   0  0  0  0  0
   11.6588    6.5707    1.9254 H   0  0  0  0  0
   11.9875    6.7033    0.1960 H   0  0  0  0  0
    9.7137    7.6557   -0.1803 H   0  0  0  0  0
    9.3756    7.5669    1.5498 H   0  0  0  0  0
    9.6466    5.0980    1.4973 H   0  0  0  0  0
   10.0350    5.1591   -0.2188 H   0  0  0  0  0
    7.7839    6.2373   -0.6572 H   0  0  0  0  0
    7.4051    6.1129    1.0407 H   0  0  0  0  0
    5.9359    1.2945    3.2407 H   0  0  0  0  0
    3.5903    0.5069    3.0870 H   0  0  0  0  0
    2.0630    1.4608    1.3782 H   0  0  0  0  0
    2.8745    3.2091   -0.1803 H   0  0  0  0  0
    8.6138    5.1012   -2.3199 H   0  0  0  0  0
    8.5169    0.5030   -4.9555 H   0  0  0  0  0
   10.1743   -0.6822   -3.8488 H   0  0  0  0  0
   11.2535    0.6749   -3.6555 H   0  0  0  0  0
   11.6797   -0.0793   -7.6452 H   0  0  0  0  0
   10.5864    2.0871   -7.7767 H   0  0  0  0  0
    9.2987    0.9225   -7.6060 H   0  0  0  0  0
    8.5709    2.4588   -6.1286 H   0  0  0  0  0
   11.8340    2.7034   -3.9699 H   0  0  0  0  0
   12.2316    4.2083   -4.7336 H   0  0  0  0  0
   12.3878    2.7125   -5.6644 H   0  0  0  0  0
    9.3299    4.5814   -6.9565 H   0  0  0  0  0
   11.0075    4.1511   -7.3613 H   0  0  0  0  0
   10.6580    5.4211   -6.1825 H   0  0  0  0  0
   13.0504   -1.0464   -4.5955 H   0  0  0  0  0
   12.8592   -1.6032   -6.2630 H   0  0  0  0  0
   11.8030   -2.2477   -4.9992 H   0  0  0  0  0
    7.3760    1.4221   -0.4283 H   0  0  0  0  0
    7.8022   -0.3942   -1.5299 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  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 15  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 27  1  0  0  0
 18 19  2  0  0  0
 19 31  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322112

>  <PubChem CID>
10972872

>  <Formula>
C29H36O2S2

>  <Molecular Weight>
480.725000

>  <IUPAC Name>
(6aR,10aR)-3-(2-hexyl-1,3-benzodithiol-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC1(SC2=CC=CC=C2S1)C3=CC4=C(C5CC(=CCC5C(O4)(C)C)C)C(=C3)O

>  <Isomeric SMILES>
CCCCCCC1(SC2=CC=CC=C2S1)C3=CC4=C([C@@H]5CC(=CC[C@H]5C(O4)(C)C)C)C(=C3)O

>  <InChI Std. ID>
InChI=1S/C29H36O2S2/c1-5-6-7-10-15-29(32-25-11-8-9-12-26(25)33-29)20-17-23(30)27-21-16-19(2)13-14-22(21)28(3,4)31-24(27)18-20/h8-9,11-13,17-18,21-22,30H,5-7,10,14-16H2,1-4H3/t21-,22-/m1/s1

>  <InChI Key>
ANYRPLTZNUMLQT-FGZHOGPDSA-N

