
 CHEMBL73410

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.6203    0.5791   -0.6502 C   0  0  0  0  0
    1.6109   -0.5667   -0.8549 C   0  0  0  0  0
    1.5970   -1.4284    0.4096 C   0  0  0  0  0
    1.2026   -0.9029    1.6527 C   0  0  0  0  0
    1.2091   -1.7016    2.7981 C   0  0  0  0  0
    1.5998   -3.0384    2.6998 C   0  0  0  0  0
    1.9899   -3.5829    1.4743 C   0  0  0  0  0
    1.9859   -2.7780    0.3349 C   0  0  0  0  0
    1.6103   -4.0750    4.1440 S   0  0  0  0  0
    2.9348   -4.6683    4.2053 O   0  0  0  0  0
    1.0910   -3.3024    5.2575 O   0  0  0  0  0
    0.4393   -5.3801    3.8521 C   0  0  0  0  0
    0.8589   -6.7131    3.8708 C   0  0  0  0  0
   -0.0698   -7.7257    3.6305 C   0  0  0  0  0
   -1.4047   -7.4047    3.3768 C   0  0  0  0  0
   -1.8188   -6.0713    3.3653 C   0  0  0  0  0
   -0.8974   -5.0518    3.6059 C   0  0  0  0  0
    0.2582   -0.0795   -1.2396 N   0  0  0  0  0
   -0.6975   -1.2027   -1.3951 C   0  0  0  0  0
   -2.0742   -0.7792   -1.9592 C   0  0  0  0  0
   -2.0183   -0.0356   -3.2296 N   0  0  0  0  0
   -1.0814    1.0892   -3.0648 C   0  0  0  0  0
    0.3066    0.7080   -2.4947 C   0  0  0  0  0
   -1.6416   -0.8988   -4.3471 C   0  0  0  0  0
    2.8560    1.0814   -1.5940 H   0  0  0  0  0
    3.5682    0.2010   -0.2490 H   0  0  0  0  0
    2.2434    1.3349    0.0485 H   0  0  0  0  0
    2.0014   -1.1842   -1.6764 H   0  0  0  0  0
    0.8859    0.1363    1.7276 H   0  0  0  0  0
    0.9126   -1.2722    3.7526 H   0  0  0  0  0
    2.3062   -4.6205    1.3993 H   0  0  0  0  0
    2.2931   -3.2089   -0.6163 H   0  0  0  0  0
    1.8956   -6.9713    4.0747 H   0  0  0  0  0
    0.2445   -8.7666    3.6473 H   0  0  0  0  0
   -2.1268   -8.1976    3.1951 H   0  0  0  0  0
   -2.8622   -5.8292    3.1766 H   0  0  0  0  0
   -1.2293   -4.0161    3.6096 H   0  0  0  0  0
   -0.8908   -1.6628   -0.4194 H   0  0  0  0  0
   -0.2700   -1.9804   -2.0406 H   0  0  0  0  0
   -2.7126   -1.6646   -2.0703 H   0  0  0  0  0
   -2.5783   -0.1467   -1.2158 H   0  0  0  0  0
   -0.9521    1.6133   -4.0201 H   0  0  0  0  0
   -1.5456    1.8210   -2.3902 H   0  0  0  0  0
    0.8652    0.1595   -3.2641 H   0  0  0  0  0
    0.8386    1.6491   -2.3157 H   0  0  0  0  0
   -1.6519   -0.3331   -5.2852 H   0  0  0  0  0
   -2.3702   -1.7088   -4.4643 H   0  0  0  0  0
   -0.6505   -1.3504   -4.2372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL73410

>  <PubChem CID>
44312460

>  <Formula>
C19H24N2O2S

>  <Molecular Weight>
344.473000

>  <IUPAC Name>
1-[1-[4-(benzenesulfonyl)phenyl]ethyl]-4-methylpiperazine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2)N3CCN(CC3)C

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2)N3CCN(CC3)C

>  <InChI Std. ID>
InChI=1S/C19H24N2O2S/c1-16(21-14-12-20(2)13-15-21)17-8-10-19(11-9-17)24(22,23)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3

>  <InChI Key>
APULGHONBSGSEC-UHFFFAOYSA-N

