
 CHEMBL559185

 61 64  0  0  0  0  0  0  0  0999 V2000
    8.0721    4.8630    0.7849 C   0  0  0  0  0
    7.2891    3.5725    0.5129 C   0  0  0  0  0
    5.8218    3.7536    0.8991 C   0  0  0  0  0
    5.4558    3.2779    2.1769 C   0  0  0  0  0
    4.1412    3.3398    2.6216 C   0  0  0  0  0
    3.1582    3.8640    1.7911 C   0  0  0  0  0
    3.4784    4.3649    0.5224 C   0  0  0  0  0
    2.4558    4.8704   -0.2988 C   0  0  0  0  0
    2.7345    5.3882   -1.5608 C   0  0  0  0  0
    4.0455    5.4312   -2.0079 C   0  0  0  0  0
    5.0712    4.9325   -1.2010 C   0  0  0  0  0
    4.8239    4.3550    0.0685 C   0  0  0  0  0
    7.5427    3.1433   -0.8691 N   0  0  0  0  0
    6.8656    1.9071   -1.3118 C   0  0  0  0  0
    7.1789    1.7455   -2.8173 C   0  0  0  0  0
    8.3244    0.7845   -3.1405 C   0  0  0  0  0
    9.3442    0.6053   -2.0228 C   0  0  0  0  0
    8.7472    0.3792   -0.6288 C   0  0  0  0  0
    7.2367    0.6084   -0.5343 C   0  0  0  0  0
    6.4423   -0.5242   -1.0868 N   0  0  0  0  0
    6.4993   -2.0590   -0.3961 S   0  0  0  0  0
    6.8570   -1.9081    0.9916 O   0  0  0  0  0
    5.2854   -2.7324   -0.8096 O   0  0  0  0  0
    7.8443   -2.8314   -1.2610 C   0  0  0  0  0
    8.9674   -3.2739   -0.5542 C   0  0  0  0  0
   10.0723   -3.7702   -1.2515 C   0  0  0  0  0
   10.0477   -3.8347   -2.6467 C   0  0  0  0  0
    8.8942   -3.4523   -3.3383 C   0  0  0  0  0
    7.7890   -2.9475   -2.6498 C   0  0  0  0  0
   11.0772   -4.2761   -3.4320 O   0  0  0  0  0
   12.3801   -4.1437   -2.8728 C   0  0  0  0  0
    9.1372    4.7304    0.5606 H   0  0  0  0  0
    7.9963    5.1495    1.8403 H   0  0  0  0  0
    7.7053    5.7040    0.1867 H   0  0  0  0  0
    7.7283    2.8074    1.1660 H   0  0  0  0  0
    6.2048    2.8462    2.8391 H   0  0  0  0  0
    3.8806    2.9681    3.6090 H   0  0  0  0  0
    2.1307    3.8829    2.1483 H   0  0  0  0  0
    1.4222    4.8559    0.0406 H   0  0  0  0  0
    1.9301    5.7620   -2.1878 H   0  0  0  0  0
    4.2791    5.8438   -2.9855 H   0  0  0  0  0
    6.0828    4.9913   -1.5938 H   0  0  0  0  0
    8.5464    3.0760   -1.0260 H   0  0  0  0  0
    5.7820    2.0551   -1.2399 H   0  0  0  0  0
    7.3825    2.7224   -3.2763 H   0  0  0  0  0
    6.2767    1.3848   -3.3304 H   0  0  0  0  0
    7.8963   -0.1922   -3.3899 H   0  0  0  0  0
    8.8326    1.1170   -4.0535 H   0  0  0  0  0
   10.0077   -0.2320   -2.2713 H   0  0  0  0  0
    9.9888    1.4923   -1.9901 H   0  0  0  0  0
    9.0316   -0.6039   -0.2536 H   0  0  0  0  0
    9.2490    1.0735    0.0589 H   0  0  0  0  0
    6.9421    0.7266    0.5151 H   0  0  0  0  0
    5.4901   -0.3066   -1.3746 H   0  0  0  0  0
    9.0023   -3.2063    0.5310 H   0  0  0  0  0
   10.9349   -4.0985   -0.6814 H   0  0  0  0  0
    8.8682   -3.5242   -4.4233 H   0  0  0  0  0
    6.9092   -2.6221   -3.1997 H   0  0  0  0  0
   13.1058   -4.3658   -3.6611 H   0  0  0  0  0
   12.5382   -4.8643   -2.0646 H   0  0  0  0  0
   12.5635   -3.1194   -2.5291 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 13  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559185

>  <PubChem CID>
44415153

>  <Formula>
C25H30N2O3S

>  <Molecular Weight>
438.586000

>  <IUPAC Name>
4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NS(=O)(=O)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C25H30N2O3S/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3/t18?,24-,25-/m1/s1

>  <InChI Key>
AKPJKVQQBSNRID-XTEKXTAFSA-N

