
 CHEMBL256300

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0476    1.4754   -2.1436 C   0  0  0  0  0
    2.0325    0.0233   -2.2964 S   0  0  0  0  0
    1.9571   -0.2892   -3.7089 O   0  0  0  0  0
    2.5000   -0.9676   -1.3460 O   0  0  0  0  0
    0.4674    0.5456   -1.7802 N   0  0  0  0  0
    0.3913    0.9965   -0.3531 C   0  0  0  0  0
    0.4879    2.5149   -0.2110 C   0  0  0  0  0
    1.6012    3.0434   -0.1247 O   0  0  0  0  0
   -0.6706    3.2791   -0.1329 N   0  0  0  0  0
   -0.5655    4.7101    0.1879 C   0  0  0  0  0
   -1.2794    5.6000   -0.8284 C   0  0  0  0  0
   -2.6917    5.1081   -1.1528 C   0  0  0  0  0
   -2.6403    3.6168   -1.5284 C   0  0  0  0  0
   -2.0453    2.7653   -0.3635 C   0  0  0  0  0
   -2.9054    2.7590    0.9459 C   0  0  0  0  0
   -2.4541    1.8709    2.0440 N   0  0  0  0  0
   -1.2437    2.3113    2.7457 C   0  0  0  0  0
   -1.2641    1.5059    4.0368 C   0  0  0  0  0
   -2.7344    1.2264    4.3019 C   0  0  0  0  0
   -3.4684    1.8295    3.1138 C   0  0  0  0  0
   -3.9108    3.0816   -2.1587 C   0  0  0  0  0
   -5.1907    3.3714   -1.6717 C   0  0  0  0  0
   -6.3264    2.8891   -2.3308 C   0  0  0  0  0
   -6.1983    2.1151   -3.4829 C   0  0  0  0  0
   -4.9343    1.8162   -3.9776 C   0  0  0  0  0
   -3.8022    2.2944   -3.3193 C   0  0  0  0  0
   -0.5464   -0.4161   -2.1795 C   0  0  0  0  0
   -1.0880   -0.3246   -3.4640 C   0  0  0  0  0
   -1.9810   -1.2972   -3.9288 C   0  0  0  0  0
   -2.3273   -2.3776   -3.1104 C   0  0  0  0  0
   -1.7613   -2.4903   -1.8388 C   0  0  0  0  0
   -0.8599   -1.5244   -1.3837 C   0  0  0  0  0
   -3.4240   -3.6132   -3.6145 Cl  0  0  0  0  0
   -2.6072   -1.1150   -5.5297 Cl  0  0  0  0  0
    3.2697    1.6514   -1.0921 H   0  0  0  0  0
    2.5423    2.3197   -2.6142 H   0  0  0  0  0
    3.9857    1.2761   -2.6679 H   0  0  0  0  0
    1.2090    0.5647    0.2366 H   0  0  0  0  0
   -0.5110    0.6384    0.1490 H   0  0  0  0  0
    0.4801    5.0236    0.2676 H   0  0  0  0  0
   -1.0066    4.8600    1.1786 H   0  0  0  0  0
   -1.3209    6.6296   -0.4556 H   0  0  0  0  0
   -0.6926    5.6210   -1.7551 H   0  0  0  0  0
   -3.3544    5.2843   -0.2981 H   0  0  0  0  0
   -3.0937    5.7000   -1.9843 H   0  0  0  0  0
   -1.8913    3.5691   -2.3367 H   0  0  0  0  0
   -1.9985    1.7347   -0.7222 H   0  0  0  0  0
   -3.9081    2.4185    0.6622 H   0  0  0  0  0
   -3.0239    3.7782    1.3316 H   0  0  0  0  0
   -1.2717    3.3818    2.9798 H   0  0  0  0  0
   -0.3251    2.0895    2.2041 H   0  0  0  0  0
   -0.7238    0.5596    3.9122 H   0  0  0  0  0
   -0.7935    2.0529    4.8601 H   0  0  0  0  0
   -2.9049    0.1459    4.3640 H   0  0  0  0  0
   -3.0635    1.6745    5.2454 H   0  0  0  0  0
   -4.3406    1.2310    2.8342 H   0  0  0  0  0
   -3.8109    2.8396    3.3775 H   0  0  0  0  0
   -5.3278    3.9851   -0.7855 H   0  0  0  0  0
   -7.3170    3.1266   -1.9515 H   0  0  0  0  0
   -7.0821    1.7514   -4.0006 H   0  0  0  0  0
   -4.8269    1.2230   -4.8825 H   0  0  0  0  0
   -2.8257    2.0695   -3.7420 H   0  0  0  0  0
   -0.7886    0.4917   -4.1166 H   0  0  0  0  0
   -1.9998   -3.3401   -1.2031 H   0  0  0  0  0
   -0.3924   -1.6655   -0.4121 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 27  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL256300

>  <PubChem CID>
44448316

>  <Formula>
C25H31Cl2N3O3S

>  <Molecular Weight>
524.501000

>  <IUPAC Name>
N-(3,4-dichlorophenyl)-N-[2-oxo-2-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]methanesulfonamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)N(CC(=O)N1CCCC(C1CN2CCCC2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CS(=O)(=O)N(CC(=O)N1CCC[C@@H]([C@@H]1CN2CCCC2)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H31Cl2N3O3S/c1-34(32,33)30(20-11-12-22(26)23(27)16-20)18-25(31)29-15-7-10-21(19-8-3-2-4-9-19)24(29)17-28-13-5-6-14-28/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3/t21-,24+/m1/s1

>  <InChI Key>
DNPVLOAPPUENBG-QPPBQGQZSA-N

