
 CHEMBL523330

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.3708    1.1084   -3.3787 C   0  0  0  0  0
    4.5851    2.0747   -2.5051 C   0  0  0  0  0
    5.1196    3.5078   -2.5497 C   0  0  0  0  0
    6.5286    3.6467   -1.9646 C   0  0  0  0  0
    7.0008    5.0806   -1.9485 C   0  0  0  0  0
    7.2698    5.7517   -3.1459 C   0  0  0  0  0
    7.7243    7.0724   -3.1312 C   0  0  0  0  0
    7.9292    7.7452   -1.9210 C   0  0  0  0  0
    7.6462    7.0846   -0.7265 C   0  0  0  0  0
    7.1895    5.7605   -0.7398 C   0  0  0  0  0
    8.3993    9.0704   -1.9996 N   0  0  0  0  0
    8.8441    9.8759   -0.9752 C   0  0  0  0  0
    9.0316    9.5092    0.1801 O   0  0  0  0  0
    9.1060   11.1934   -1.3787 N   0  0  0  0  0
    8.3629   11.8683   -2.4407 C   0  0  0  0  0
    7.2502   12.7208   -1.8296 C   0  0  0  0  0
    7.7941   13.7143   -0.7750 C   0  0  0  0  0
    8.6415   12.9568    0.2707 C   0  0  0  0  0
    9.7122   12.0959   -0.4017 C   0  0  0  0  0
    8.6112   14.8682   -1.4425 C   0  0  0  0  0
    7.7191   16.0606   -1.4671 N   0  0  0  0  0
    6.5985   15.7947   -0.6325 C   0  0  0  0  0
    5.6242   16.6802   -0.2087 C   0  0  0  0  0
    4.6448   16.2181    0.6733 C   0  0  0  0  0
    4.6652   14.8925    1.1283 C   0  0  0  0  0
    5.6687   14.0150    0.7131 C   0  0  0  0  0
    6.6427   14.4818   -0.1617 C   0  0  0  0  0
    7.5518   16.9279   -2.9002 S   0  0  0  0  0
    6.7462   18.1088   -2.6748 O   0  0  0  0  0
    8.8674   17.0375   -3.4989 O   0  0  0  0  0
    6.6066   15.8150   -3.9236 C   0  0  0  0  0
    4.8788    0.1306   -3.3937 H   0  0  0  0  0
    6.3866    0.9611   -3.0005 H   0  0  0  0  0
    5.4340    1.4715   -4.4094 H   0  0  0  0  0
    4.5775    1.7100   -1.4716 H   0  0  0  0  0
    3.5430    2.0833   -2.8464 H   0  0  0  0  0
    4.4305    4.1516   -1.9881 H   0  0  0  0  0
    5.1001    3.8661   -3.5865 H   0  0  0  0  0
    7.2509    3.0593   -2.5438 H   0  0  0  0  0
    6.5447    3.2374   -0.9468 H   0  0  0  0  0
    7.1320    5.2484   -4.1002 H   0  0  0  0  0
    7.9206    7.5617   -4.0812 H   0  0  0  0  0
    7.7752    7.5709    0.2357 H   0  0  0  0  0
    6.9895    5.2662    0.2085 H   0  0  0  0  0
    8.6469    9.3859   -2.9231 H   0  0  0  0  0
    7.9109   11.1677   -3.1458 H   0  0  0  0  0
    9.0740   12.4773   -3.0082 H   0  0  0  0  0
    6.7094   13.2429   -2.6256 H   0  0  0  0  0
    6.5193   12.0501   -1.3566 H   0  0  0  0  0
    9.1127   13.6552    0.9734 H   0  0  0  0  0
    7.9966   12.3027    0.8719 H   0  0  0  0  0
   10.4364   12.7224   -0.9352 H   0  0  0  0  0
   10.2714   11.5331    0.3531 H   0  0  0  0  0
    8.9740   14.6054   -2.4392 H   0  0  0  0  0
    9.4878   15.1382   -0.8397 H   0  0  0  0  0
    5.6193   17.7182   -0.5253 H   0  0  0  0  0
    3.8682   16.8965    1.0189 H   0  0  0  0  0
    3.8967   14.5485    1.8172 H   0  0  0  0  0
    5.6760   12.9898    1.0719 H   0  0  0  0  0
    7.2038   14.9267   -4.1343 H   0  0  0  0  0
    6.3849   16.3295   -4.8613 H   0  0  0  0  0
    5.6737   15.5575   -3.4201 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523330

>  <PubChem CID>
44573574

>  <Formula>
C24H31N3O3S

>  <Molecular Weight>
441.590000

>  <IUPAC Name>
N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)NC(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)NC(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H31N3O3S/c1-3-4-7-19-10-12-20(13-11-19)25-23(28)26-16-14-24(15-17-26)18-27(31(2,29)30)22-9-6-5-8-21(22)24/h5-6,8-13H,3-4,7,14-18H2,1-2H3,(H,25,28)

>  <InChI Key>
AFPGELQHFFQQQT-UHFFFAOYSA-N

