
 CHEMBL312182

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.3962   -0.7125    0.0130 C   0  0  0  0  0
   -1.1688    0.8011   -0.1150 C   0  0  0  0  0
    0.1975    1.0001    0.5647 C   0  0  0  0  0
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    1.0803   -1.1515   -0.1509 C   0  0  0  0  0
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    2.6238    0.8236    0.0372 N   0  0  0  0  0
    3.3052    2.1625   -0.7213 S   0  0  0  0  0
    2.2496    3.1171   -0.9697 O   0  0  0  0  0
    4.4774    2.4924    0.0576 O   0  0  0  0  0
    3.8857    1.5767   -2.2983 C   0  0  0  0  0
    4.3963    2.5387   -3.1889 C   0  0  0  0  0
    4.8111    2.1157   -4.4666 C   0  0  0  0  0
    4.6861    0.7696   -4.7935 C   0  0  0  0  0
    4.1965   -0.2054   -3.9282 C   0  0  0  0  0
    3.8030    0.2265   -2.6574 C   0  0  0  0  0
    5.1057    0.5420   -6.0668 O   0  0  0  0  0
    5.5202    1.7374   -6.5668 C   0  0  0  0  0
    6.0280    1.9385   -7.8486 C   0  0  0  0  0
    6.4164    3.2430   -8.1683 C   0  0  0  0  0
    6.2938    4.2809   -7.2412 C   0  0  0  0  0
    5.7696    4.0495   -5.9606 C   0  0  0  0  0
    5.3720    2.7434   -5.6178 C   0  0  0  0  0
    2.2713   -1.9244    0.4381 C   0  0  0  0  0
    2.1732   -3.3989    0.1020 C   0  0  0  0  0
    1.5430   -4.1779    0.8155 O   0  0  0  0  0
    2.8768   -3.8729   -1.1545 C   0  0  0  0  0
    4.3435   -4.1818   -0.8689 C   0  0  0  0  0
    5.0886   -4.5910   -2.1398 C   0  0  0  0  0
    6.5421   -4.9390   -1.8431 C   0  0  0  0  0
    7.2601   -5.3266   -3.1028 C   0  0  0  0  0
    7.3277   -6.4471   -3.5793 O   0  0  0  0  0
    7.8187   -4.2741   -3.7270 O   0  0  0  0  0
   -1.4924   -1.1981   -0.9633 H   0  0  0  0  0
   -2.3121   -0.9080    0.5816 H   0  0  0  0  0
   -1.9536    1.3463    0.4218 H   0  0  0  0  0
   -1.1768    1.1341   -1.1576 H   0  0  0  0  0
    0.3851    2.0327    0.8666 H   0  0  0  0  0
   -0.7341    0.2029    2.3943 H   0  0  0  0  0
    1.0243   -0.0807    2.3000 H   0  0  0  0  0
   -0.3082   -2.1470    1.2940 H   0  0  0  0  0
    0.8139   -1.5974   -1.1187 H   0  0  0  0  0
    1.0989    0.6344   -1.3983 H   0  0  0  0  0
    2.9108    0.7560    1.0144 H   0  0  0  0  0
    4.4630    3.5848   -2.9017 H   0  0  0  0  0
    4.1271   -1.2424   -4.2336 H   0  0  0  0  0
    3.4262   -0.5138   -1.9637 H   0  0  0  0  0
    6.1169    1.1218   -8.5542 H   0  0  0  0  0
    6.8228    3.4509   -9.1562 H   0  0  0  0  0
    6.6096    5.2857   -7.5151 H   0  0  0  0  0
    5.6794    4.8648   -5.2492 H   0  0  0  0  0
    2.3366   -1.8259    1.5265 H   0  0  0  0  0
    3.2271   -1.5747    0.0389 H   0  0  0  0  0
    2.7763   -3.1034   -1.9277 H   0  0  0  0  0
    2.3583   -4.7652   -1.5242 H   0  0  0  0  0
    4.4079   -4.9849   -0.1238 H   0  0  0  0  0
    4.8332   -3.3064   -0.4246 H   0  0  0  0  0
    5.0448   -3.7746   -2.8714 H   0  0  0  0  0
    4.5903   -5.4521   -2.6022 H   0  0  0  0  0
    6.6123   -5.7783   -1.1416 H   0  0  0  0  0
    7.0669   -4.0974   -1.3768 H   0  0  0  0  0
    8.2360   -4.6599   -4.5259 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  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  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL312182

>  <PubChem CID>
11812883

>  <Formula>
C26H29NO6S

>  <Molecular Weight>
483.579000

>  <IUPAC Name>
7-[(1S,2R,3R,4R)-3-(dibenzofuran-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]-6-oxoheptanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2CC1C(C2NS(=O)(=O)C3=CC4=C(C=C3)OC5=CC=CC=C54)CC(=O)CCCCC(=O)O

>  <Isomeric SMILES>
C1C[C@@H]2C[C@H]1[C@H]([C@@H]2NS(=O)(=O)C3=CC4=C(C=C3)OC5=CC=CC=C54)CC(=O)CCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29NO6S/c28-18(5-1-4-8-25(29)30)14-21-16-9-10-17(13-16)26(21)27-34(31,32)19-11-12-24-22(15-19)20-6-2-3-7-23(20)33-24/h2-3,6-7,11-12,15-17,21,26-27H,1,4-5,8-10,13-14H2,(H,29,30)/t16-,17+,21+,26+/m0/s1

>  <InChI Key>
AVJGDLRNDRGUDR-APTCDMJNSA-N

