
 CHEMBL3113839

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.5021    0.4112    2.3829 C   0  0  0  0  0
    2.6113    1.4535    1.2779 C   0  0  0  0  0
    1.2809    2.1646    1.0643 C   0  0  0  0  0
    3.5608    2.4598    1.6746 O   0  0  0  0  0
    4.8085    2.3931    1.1391 C   0  0  0  0  0
    5.1843    1.4935    0.3948 O   0  0  0  0  0
    5.6032    3.4702    1.5197 N   0  0  0  0  0
    5.0337    4.6428    2.1767 C   0  0  0  0  0
    6.0525    5.3416    3.0704 C   0  0  0  0  0
    7.3444    5.6695    2.3171 C   0  0  0  0  0
    7.8934    4.4039    1.6478 C   0  0  0  0  0
    6.8520    3.6812    0.8014 C   0  0  0  0  0
    7.1073    6.6638    1.3076 O   0  0  0  0  0
    7.1506    7.9880    1.6652 C   0  0  0  0  0
    6.9273    8.8949    0.6213 C   0  0  0  0  0
    6.9400   10.2752    0.8519 C   0  0  0  0  0
    7.1836   10.7323    2.1005 N   0  0  0  0  0
    7.3926    9.8523    3.0998 C   0  0  0  0  0
    7.3823    8.4828    2.9372 C   0  0  0  0  0
    6.6892   11.1994   -0.1623 N   0  0  0  0  0
    6.2906   10.8064   -1.5223 C   0  0  0  0  0
    5.8090   12.0679   -2.2633 C   0  0  0  0  0
    6.3463   13.1530   -1.3962 C   0  0  0  0  0
    6.8050   12.6091   -0.1897 C   0  0  0  0  0
    7.2890   13.4588    0.7951 C   0  0  0  0  0
    7.3127   14.8409    0.5667 C   0  0  0  0  0
    6.8545   15.3592   -0.6538 C   0  0  0  0  0
    6.3488   14.5184   -1.6473 C   0  0  0  0  0
    6.8573   17.1179   -0.9136 S   0  0  0  0  0
    5.8434   17.4157   -1.9080 O   0  0  0  0  0
    6.8308   17.7579    0.3879 O   0  0  0  0  0
    8.4447   17.4224   -1.6430 C   0  0  0  0  0
    3.4685   -0.0746    2.5524 H   0  0  0  0  0
    1.7654   -0.3578    2.1296 H   0  0  0  0  0
    2.2104    0.8731    3.3329 H   0  0  0  0  0
    2.9018    0.9715    0.3375 H   0  0  0  0  0
    0.9493    2.6642    1.9815 H   0  0  0  0  0
    0.5022    1.4668    0.7427 H   0  0  0  0  0
    1.3874    2.9457    0.3035 H   0  0  0  0  0
    4.1677    4.3653    2.7858 H   0  0  0  0  0
    4.6733    5.3161    1.3897 H   0  0  0  0  0
    5.5929    6.2494    3.4753 H   0  0  0  0  0
    6.2916    4.6891    3.9194 H   0  0  0  0  0
    8.1229    6.0052    3.0115 H   0  0  0  0  0
    8.7528    4.6546    1.0152 H   0  0  0  0  0
    8.2480    3.7201    2.4297 H   0  0  0  0  0
    6.6174    4.2584   -0.1007 H   0  0  0  0  0
    7.2632    2.7205    0.4709 H   0  0  0  0  0
    6.7478    8.4960   -0.3703 H   0  0  0  0  0
    7.5716   10.2995    4.0735 H   0  0  0  0  0
    7.5498    7.8604    3.8047 H   0  0  0  0  0
    7.1550   10.3794   -2.0479 H   0  0  0  0  0
    5.4886   10.0586   -1.5223 H   0  0  0  0  0
    6.2010   12.1092   -3.2833 H   0  0  0  0  0
    4.7148   12.1123   -2.2848 H   0  0  0  0  0
    7.6447   13.0716    1.7441 H   0  0  0  0  0
    7.6763   15.5012    1.3515 H   0  0  0  0  0
    5.9522   14.9138   -2.5779 H   0  0  0  0  0
    9.2249   17.1095   -0.9469 H   0  0  0  0  0
    8.5281   18.4946   -1.8351 H   0  0  0  0  0
    8.5175   16.8719   -2.5829 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  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 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
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 16 20  1  0  0  0
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 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 28  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 58  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3113839

>  <PubChem CID>
58116587

>  <Formula>
C23H29N3O5S

>  <Molecular Weight>
459.561000

>  <IUPAC Name>
propan-2-yl 4-[2-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyridin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC(=O)N1CCC(CC1)OC2=CC(=NC=C2)N3CCC4=C3C=CC(=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)OC(=O)N1CCC(CC1)OC2=CC(=NC=C2)N3CCC4=C3C=CC(=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H29N3O5S/c1-16(2)30-23(27)25-11-8-18(9-12-25)31-19-6-10-24-22(15-19)26-13-7-17-14-20(32(3,28)29)4-5-21(17)26/h4-6,10,14-16,18H,7-9,11-13H2,1-3H3

>  <InChI Key>
AGAYTMFQRZZPGY-UHFFFAOYSA-N

