
 CHEMBL3113624

 66 68  0  0  0  0  0  0  0  0999 V2000
    8.7817    4.8950   -6.3546 C   0  0  0  0  0
    7.2698    4.7406   -6.5439 C   0  0  0  0  0
    6.7251    5.7092   -7.6007 C   0  0  0  0  0
    6.9651    3.3063   -7.0016 C   0  0  0  0  0
    6.6046    4.8629   -5.2611 O   0  0  0  0  0
    6.5046    6.0593   -4.6269 C   0  0  0  0  0
    6.8709    7.1264   -5.1018 O   0  0  0  0  0
    5.9487    5.9355   -3.3533 N   0  0  0  0  0
    5.9351    7.1503   -2.5458 C   0  0  0  0  0
    5.0463    7.0388   -1.3126 C   0  0  0  0  0
    5.3726    5.7914   -0.4817 C   0  0  0  0  0
    5.1996    4.5676   -1.3936 C   0  0  0  0  0
    6.0442    4.6504   -2.6621 C   0  0  0  0  0
    6.7764    5.8145    0.1625 C   0  0  0  0  0
    7.0502    6.9911    1.1048 C   0  0  0  0  0
    6.1522    6.9972    2.3459 C   0  0  0  0  0
    6.4074    8.2181    3.2319 C   0  0  0  0  0
    7.7670    8.1840    3.7720 N   0  0  0  0  0
    7.9811    7.4521    5.0395 C   0  0  0  0  0
    9.2203    8.0499    5.7256 C   0  0  0  0  0
    9.2752    9.3919    5.0789 C   0  0  0  0  0
    8.4402    9.4040    3.9563 C   0  0  0  0  0
    8.4012   10.5267    3.1418 C   0  0  0  0  0
    9.1642   11.6482    3.4828 C   0  0  0  0  0
    9.9734   11.6228    4.6286 C   0  0  0  0  0
   10.0403   10.4890    5.4428 C   0  0  0  0  0
   10.9257   13.0576    5.0658 S   0  0  0  0  0
   10.7031   14.0673    4.0507 O   0  0  0  0  0
   10.6559   13.3347    6.4631 O   0  0  0  0  0
   12.6073   12.5144    4.9184 C   0  0  0  0  0
    9.1516    4.1918   -5.5993 H   0  0  0  0  0
    9.0417    5.8966   -5.9974 H   0  0  0  0  0
    9.3234    4.7159   -7.2892 H   0  0  0  0  0
    7.0654    6.7353   -7.4323 H   0  0  0  0  0
    5.6301    5.7262   -7.5894 H   0  0  0  0  0
    7.0614    5.4305   -8.6054 H   0  0  0  0  0
    7.3266    2.5754   -6.2691 H   0  0  0  0  0
    7.4240    3.0814   -7.9700 H   0  0  0  0  0
    5.8831    3.1495   -7.0859 H   0  0  0  0  0
    5.5839    7.9848   -3.1651 H   0  0  0  0  0
    6.9696    7.3789   -2.2638 H   0  0  0  0  0
    5.1219    7.9501   -0.7109 H   0  0  0  0  0
    3.9988    6.9776   -1.6379 H   0  0  0  0  0
    4.6277    5.7068    0.3184 H   0  0  0  0  0
    5.4389    3.6464   -0.8495 H   0  0  0  0  0
    4.1423    4.4936   -1.6810 H   0  0  0  0  0
    7.1031    4.4833   -2.4315 H   0  0  0  0  0
    5.7388    3.8445   -3.3385 H   0  0  0  0  0
    7.5506    5.8297   -0.6132 H   0  0  0  0  0
    6.9276    4.8796    0.7171 H   0  0  0  0  0
    6.9555    7.9399    0.5651 H   0  0  0  0  0
    8.0991    6.9269    1.4200 H   0  0  0  0  0
    6.3059    6.0737    2.9164 H   0  0  0  0  0
    5.0993    7.0205    2.0456 H   0  0  0  0  0
    5.6765    8.2329    4.0501 H   0  0  0  0  0
    6.2122    9.1160    2.6360 H   0  0  0  0  0
    7.1110    7.5709    5.6991 H   0  0  0  0  0
    8.1110    6.3803    4.8534 H   0  0  0  0  0
    9.0932    8.1033    6.8103 H   0  0  0  0  0
   10.1207    7.4766    5.4812 H   0  0  0  0  0
    7.8040   10.5464    2.2366 H   0  0  0  0  0
    9.1210   12.5315    2.8489 H   0  0  0  0  0
   10.6591   10.4628    6.3337 H   0  0  0  0  0
   12.7964   11.7238    5.6465 H   0  0  0  0  0
   13.2558   13.3682    5.1279 H   0  0  0  0  0
   12.7807   12.1576    3.9014 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 63  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3113624

>  <PubChem CID>
76335866

>  <Formula>
C23H36N2O4S

>  <Molecular Weight>
436.611000

>  <IUPAC Name>
tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)butyl]piperidine-1-carboxylate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCCN2CCC3=C2C=CC(=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCCN2CCC3=C2C=CC(=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H36N2O4S/c1-23(2,3)29-22(26)25-14-10-18(11-15-25)7-5-6-13-24-16-12-19-17-20(30(4,27)28)8-9-21(19)24/h8-9,17-18H,5-7,10-16H2,1-4H3

>  <InChI Key>
ACCUYEGVSRMAAF-UHFFFAOYSA-N

