
 CHEMBL419603

 53 56  0  0  0  0  0  0  0  0999 V2000
   12.6532    0.0701   -3.9140 C   0  0  0  0  0
   11.2950    0.0332   -3.2763 C   0  0  0  0  0
   11.0786    0.5818   -2.0039 C   0  0  0  0  0
    9.8129    0.5295   -1.4138 C   0  0  0  0  0
    8.7642   -0.0882   -2.0976 C   0  0  0  0  0
    8.9593   -0.6072   -3.3823 C   0  0  0  0  0
   10.2254   -0.5555   -3.9633 C   0  0  0  0  0
    7.1525   -0.2074   -1.3469 S   0  0  0  0  0
    7.0028    0.9027   -0.4319 O   0  0  0  0  0
    6.1999   -0.4284   -2.4168 O   0  0  0  0  0
    7.2529   -1.6569   -0.4393 N   0  0  0  0  0
    7.9470   -1.5741    0.8643 C   0  0  0  0  0
    7.6775   -2.8447    1.6830 C   0  0  0  0  0
    8.1526   -4.1450    0.9529 C   0  0  0  0  0
    7.3687   -4.1138   -0.4031 C   0  0  0  0  0
    7.6227   -2.8572   -1.2216 C   0  0  0  0  0
    7.7344   -5.3800    1.8084 C   0  0  0  0  0
    8.2670   -5.5721    3.0990 C   0  0  0  0  0
    7.9008   -6.6670    3.8899 C   0  0  0  0  0
    6.9822   -7.5961    3.4169 C   0  0  0  0  0
    6.4366   -7.4333    2.1501 C   0  0  0  0  0
    6.8124   -6.3445    1.3553 C   0  0  0  0  0
    9.6980   -4.1563    0.7330 C   0  0  0  0  0
   10.5812   -3.5395    1.6456 C   0  0  0  0  0
   11.9623   -3.5073    1.4304 C   0  0  0  0  0
   12.5022   -4.0955    0.2951 C   0  0  0  0  0
   11.6636   -4.7410   -0.6062 C   0  0  0  0  0
   10.2828   -4.7905   -0.3789 C   0  0  0  0  0
   13.3839    0.5758   -3.2750 H   0  0  0  0  0
   12.6081    0.6094   -4.8659 H   0  0  0  0  0
   13.0114   -0.9487   -4.0948 H   0  0  0  0  0
   11.8954    1.0535   -1.4639 H   0  0  0  0  0
    9.6562    0.9616   -0.4289 H   0  0  0  0  0
    8.1373   -1.0648   -3.9288 H   0  0  0  0  0
   10.3752   -0.9766   -4.9556 H   0  0  0  0  0
    7.5552   -0.7262    1.4363 H   0  0  0  0  0
    9.0177   -1.4111    0.7160 H   0  0  0  0  0
    8.1292   -2.7332    2.6750 H   0  0  0  0  0
    6.5956   -2.9139    1.8708 H   0  0  0  0  0
    7.5869   -4.9905   -1.0235 H   0  0  0  0  0
    6.2878   -4.1493   -0.2016 H   0  0  0  0  0
    8.6706   -2.8053   -1.5286 H   0  0  0  0  0
    7.0085   -2.9135   -2.1269 H   0  0  0  0  0
    8.9858   -4.8726    3.5153 H   0  0  0  0  0
    8.3366   -6.7914    4.8778 H   0  0  0  0  0
    6.6927   -8.4436    4.0314 H   0  0  0  0  0
    5.7141   -8.1530    1.7733 H   0  0  0  0  0
    6.3487   -6.2805    0.3755 H   0  0  0  0  0
   10.2177   -3.0680    2.5543 H   0  0  0  0  0
   12.6130   -3.0221    2.1535 H   0  0  0  0  0
   13.5742   -4.0621    0.1196 H   0  0  0  0  0
   12.0837   -5.2138   -1.4902 H   0  0  0  0  0
    9.6800   -5.3304   -1.1032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
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 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL419603

>  <PubChem CID>
10363060

>  <Formula>
C24H25NO2S

>  <Molecular Weight>
391.529000

>  <IUPAC Name>
1-(4-methylphenyl)sulfonyl-4,4-diphenylpiperidine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H25NO2S/c1-20-12-14-23(15-13-20)28(26,27)25-18-16-24(17-19-25,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3

>  <InChI Key>
CZLGWQNCMKBTFW-UHFFFAOYSA-N

