
 CHEMBL3113837

 66 68  0  0  0  0  0  0  0  0999 V2000
    1.0058   -0.5983    0.3594 C   0  0  0  0  0
    2.1815    0.3132   -0.0024 C   0  0  0  0  0
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    6.5313    0.8777   -5.0911 C   0  0  0  0  0
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    5.5373    0.0650   -5.4616 F   0  0  0  0  0
    9.6500    2.6373   -6.9850 S   0  0  0  0  0
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   -4.1427    3.6669    0.4131 C   0  0  0  0  0
    0.3730   -0.1571    1.1340 H   0  0  0  0  0
    1.3723   -1.5540    0.7507 H   0  0  0  0  0
    0.3809   -0.8200   -0.5113 H   0  0  0  0  0
    2.7917    0.4442    0.9024 H   0  0  0  0  0
    2.5037   -0.5820   -1.9632 H   0  0  0  0  0
    3.4153   -1.3575   -0.6494 H   0  0  0  0  0
    5.5866    2.7417   -1.3520 H   0  0  0  0  0
    6.5263    1.4098   -0.6496 H   0  0  0  0  0
    7.6158    3.7462   -1.9235 H   0  0  0  0  0
    8.5247    2.2598   -1.5134 H   0  0  0  0  0
    9.4118    3.3543   -4.1794 H   0  0  0  0  0
    7.3205    0.9036   -7.0828 H   0  0  0  0  0
   11.3306    1.3616   -5.9132 H   0  0  0  0  0
   11.6563    1.6029   -7.6539 H   0  0  0  0  0
   10.4300    0.4073   -7.1416 H   0  0  0  0  0
    2.6828    2.2853   -0.7184 H   0  0  0  0  0
    1.7722    2.6130    1.5379 H   0  0  0  0  0
    0.1825    2.0448    1.0159 H   0  0  0  0  0
    0.2336    4.5024    1.0204 H   0  0  0  0  0
    1.6338    4.5209   -0.0520 H   0  0  0  0  0
   -0.1720    3.1832   -2.9759 H   0  0  0  0  0
    1.3988    3.7492   -2.4007 H   0  0  0  0  0
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   -5.1795    3.8711    0.7010 H   0  0  0  0  0
   -3.7250    2.9342    1.1131 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 21  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3113837

>  <PubChem CID>
76328564

>  <Formula>
C23H33FN2O6S

>  <Molecular Weight>
484.583000

>  <IUPAC Name>
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl 7-fluoro-5-methylsulfonyl-2,3-dihydroindole-1-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(COC(=O)N1CCC2=CC(=CC(=C21)F)S(=O)(=O)C)C3CCN(CC3)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(COC(=O)N1CCC2=CC(=CC(=C21)F)S(=O)(=O)C)C3CCN(CC3)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C23H33FN2O6S/c1-15(16-6-9-25(10-7-16)21(27)32-23(2,3)4)14-31-22(28)26-11-8-17-12-18(33(5,29)30)13-19(24)20(17)26/h12-13,15-16H,6-11,14H2,1-5H3

>  <InChI Key>
AOSPHWIRDWKZNF-UHFFFAOYSA-N

