
 CHEMBL2030191

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.6348    2.2722    4.1086 C   0  0  0  0  0
    2.3378    2.3407    3.6219 S   0  0  0  0  0
    3.1553    2.2271    4.8152 O   0  0  0  0  0
    2.5277    1.4365    2.5039 O   0  0  0  0  0
    2.5148    3.9988    3.0091 C   0  0  0  0  0
    2.8911    5.0179    3.8886 C   0  0  0  0  0
    3.0753    6.3082    3.3967 C   0  0  0  0  0
    2.8926    6.5656    2.0354 C   0  0  0  0  0
    2.5278    5.5474    1.1550 C   0  0  0  0  0
    2.3354    4.2544    1.6455 C   0  0  0  0  0
    3.2734    7.8608    1.6261 O   0  0  0  0  0
    3.0549    8.3491    0.3371 C   0  0  0  0  0
    2.0516    8.1060   -0.3215 O   0  0  0  0  0
    4.1400    9.1090   -0.1193 N   0  0  0  0  0
    4.1743    9.3529   -1.5558 C   0  0  0  0  0
    5.2821   10.3097   -1.9762 C   0  0  0  0  0
    6.6832    9.9043   -1.4497 C   0  0  0  0  0
    6.5350    9.8408    0.0873 C   0  0  0  0  0
    5.4063    8.9489    0.5818 C   0  0  0  0  0
    7.3126    8.6159   -2.1282 C   0  0  0  0  0
    7.1609    8.7129   -3.6627 C   0  0  0  0  0
    7.8248    9.7247   -4.3823 C   0  0  0  0  0
    7.6873    9.8281   -5.7685 C   0  0  0  0  0
    6.8926    8.9191   -6.4623 C   0  0  0  0  0
    6.2351    7.9049   -5.7725 C   0  0  0  0  0
    6.3672    7.8026   -4.3862 C   0  0  0  0  0
    8.7916    8.3127   -1.7795 C   0  0  0  0  0
    9.5938    9.1322   -0.9705 C   0  0  0  0  0
   10.9042    8.7657   -0.6416 C   0  0  0  0  0
   11.4557    7.5922   -1.1463 C   0  0  0  0  0
   10.7007    6.7836   -1.9868 C   0  0  0  0  0
    9.3857    7.1374   -2.2956 C   0  0  0  0  0
    6.5548    7.4833   -1.6704 O   0  0  0  0  0
    0.0074    2.4656    3.2366 H   0  0  0  0  0
    0.4576    3.0162    4.8877 H   0  0  0  0  0
    0.4341    1.2718    4.4975 H   0  0  0  0  0
    3.0689    4.8136    4.9420 H   0  0  0  0  0
    3.3992    7.1043    4.0622 H   0  0  0  0  0
    2.4206    5.7264    0.0888 H   0  0  0  0  0
    2.0748    3.4544    0.9554 H   0  0  0  0  0
    3.2057    9.7711   -1.8580 H   0  0  0  0  0
    4.2648    8.3894   -2.0684 H   0  0  0  0  0
    5.2752   10.4303   -3.0637 H   0  0  0  0  0
    5.0453   11.3052   -1.5745 H   0  0  0  0  0
    7.3451   10.7513   -1.6782 H   0  0  0  0  0
    7.4573    9.5279    0.5816 H   0  0  0  0  0
    6.3399   10.8615    0.4451 H   0  0  0  0  0
    5.6915    7.8926    0.5348 H   0  0  0  0  0
    5.2406    9.1707    1.6435 H   0  0  0  0  0
    8.4590   10.4420   -3.8657 H   0  0  0  0  0
    8.2038   10.6181   -6.3073 H   0  0  0  0  0
    6.7874    8.9990   -7.5409 H   0  0  0  0  0
    5.6169    7.1911   -6.3109 H   0  0  0  0  0
    5.8380    7.0015   -3.8737 H   0  0  0  0  0
    9.2288   10.0725   -0.5694 H   0  0  0  0  0
   11.4969    9.4032    0.0104 H   0  0  0  0  0
   12.4754    7.3143   -0.8930 H   0  0  0  0  0
   11.1314    5.8768   -2.4040 H   0  0  0  0  0
    8.8175    6.4848   -2.9586 H   0  0  0  0  0
    7.1368    6.9305   -1.1222 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 12  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 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 19  1  0  0  0
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 19 48  1  0  0  0
 19 49  1  0  0  0
 20 33  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 26 54  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2030191

>  <PubChem CID>
70692113

>  <Formula>
C26H27NO5S

>  <Molecular Weight>
465.564000

>  <IUPAC Name>
(4-methylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)OC(=O)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)OC(=O)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C26H27NO5S/c1-33(30,31)24-14-12-23(13-15-24)32-25(28)27-18-16-22(17-19-27)26(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,29H,16-19H2,1H3

>  <InChI Key>
BUZGCPDHSGYPOS-UHFFFAOYSA-N

