
 CHEMBL309999

 72 76  0  0  0  0  0  0  0  0999 V2000
    0.2705   -1.5788    1.6218 C   0  0  0  0  0
    1.7475   -1.5722    1.1930 C   0  0  0  0  0
    2.6367   -1.5138    2.4449 C   0  0  0  0  0
    2.0340   -2.8614    0.3815 C   0  0  0  0  0
    3.4821   -3.0113   -0.1040 C   0  0  0  0  0
    3.6220   -4.2361   -0.9637 C   0  0  0  0  0
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    3.7034   -5.3939   -3.1950 C   0  0  0  0  0
    2.3344   -5.8351   -3.7319 C   0  0  0  0  0
    1.4850   -4.7550   -4.4553 C   0  0  0  0  0
    2.2675   -4.0826   -5.5924 C   0  0  0  0  0
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    0.5094   -5.6265   -5.2494 C   0  0  0  0  0
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    1.8431   -8.2018   -4.2995 N   0  0  0  0  0
    2.3845   -9.7105   -4.8435 S   0  0  0  0  0
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    1.0358  -11.2406   -8.3567 C   0  0  0  0  0
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    2.9462  -11.7078   -6.9130 O   0  0  0  0  0
    3.6223  -12.3330   -7.9964 C   0  0  0  0  0
    1.9419   -0.3473    0.3040 C   0  0  0  0  0
    1.7520   -0.2900   -0.9009 O   0  0  0  0  0
    2.2909    0.7667    0.9747 O   0  0  0  0  0
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    0.0136   -0.6705    2.1791 H   0  0  0  0  0
    0.0451   -2.4409    2.2593 H   0  0  0  0  0
    2.3291   -0.7042    3.1171 H   0  0  0  0  0
    3.6858   -1.3324    2.1875 H   0  0  0  0  0
    2.5805   -2.4489    3.0132 H   0  0  0  0  0
    1.3636   -2.8934   -0.4895 H   0  0  0  0  0
    1.7750   -3.7375    0.9923 H   0  0  0  0  0
    4.1693   -3.1087    0.7436 H   0  0  0  0  0
    3.7965   -2.1221   -0.6623 H   0  0  0  0  0
    3.7159   -5.1908   -0.4510 H   0  0  0  0  0
    3.4952   -3.2266   -2.8004 H   0  0  0  0  0
    4.1565   -6.2325   -2.6506 H   0  0  0  0  0
    4.3965   -5.1654   -4.0132 H   0  0  0  0  0
    1.7452   -6.1937   -2.8753 H   0  0  0  0  0
    1.0082   -4.0459   -3.7744 H   0  0  0  0  0
    1.6803   -3.2620   -6.0224 H   0  0  0  0  0
    3.2315   -3.6695   -5.2881 H   0  0  0  0  0
    1.9566   -4.9140   -7.5694 H   0  0  0  0  0
    3.4603   -5.4658   -6.8075 H   0  0  0  0  0
    1.3049   -7.0986   -6.7180 H   0  0  0  0  0
   -0.1117   -6.2697   -4.6172 H   0  0  0  0  0
   -0.1348   -5.0520   -5.9235 H   0  0  0  0  0
    3.5021   -7.1201   -5.0912 H   0  0  0  0  0
    1.6221   -8.2546   -3.3045 H   0  0  0  0  0
    1.3372  -11.9528   -9.1159 H   0  0  0  0  0
   -0.6181  -11.7236  -11.2441 H   0  0  0  0  0
   -2.5569  -11.0052  -12.6228 H   0  0  0  0  0
   -4.1334   -9.2934  -11.7935 H   0  0  0  0  0
   -3.8154   -8.2655   -9.5289 H   0  0  0  0  0
   -0.2543   -8.7324   -5.6269 H   0  0  0  0  0
    3.7983  -11.6289   -8.8165 H   0  0  0  0  0
    3.0737  -13.2145   -8.3426 H   0  0  0  0  0
    4.5968  -12.6709   -7.6308 H   0  0  0  0  0
    2.3334    1.4568    0.2799 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
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 11 55  1  0  0  0
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 15 16  1  0  0  0
 15 61  1  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 32  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 22 23  2  0  0  0
 22 63  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
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 27 66  1  0  0  0
 28 29  2  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL309999

>  <PubChem CID>
10951507

>  <Formula>
C29H35NO6S

>  <Molecular Weight>
525.660000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-[(2-methoxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylhept-5-enoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(CCC=CCC1C2CCC(C2)C1NS(=O)(=O)C3=C(C=C4C5=CC=CC=C5OC4=C3)OC)C(=O)O

>  <Isomeric SMILES>
CC(C)(CC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)C3=C(C=C4C5=CC=CC=C5OC4=C3)OC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H35NO6S/c1-29(2,28(31)32)14-8-4-5-9-20-18-12-13-19(15-18)27(20)30-37(33,34)26-17-24-22(16-25(26)35-3)21-10-6-7-11-23(21)36-24/h4-7,10-11,16-20,27,30H,8-9,12-15H2,1-3H3,(H,31,32)/b5-4-/t18-,19+,20+,27+/m0/s1

>  <InChI Key>
BRDIMTQGTOLKQZ-OWSPQCILSA-N

