
 CHEMBL88181

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.3150    3.0185   -1.1982 C   0  0  0  0  0
    2.7081    2.4100   -2.4601 N   0  0  0  0  0
    1.8799    2.7588   -3.6101 C   0  0  0  0  0
    3.8635    1.6215   -2.4905 C   0  0  0  0  0
    4.5140    1.3647   -1.4803 O   0  0  0  0  0
    4.3508    1.0875   -3.7914 C   0  0  0  0  0
    4.6204    2.0154   -4.8156 C   0  0  0  0  0
    5.0896    1.5919   -6.0580 C   0  0  0  0  0
    5.3303    0.2413   -6.2786 C   0  0  0  0  0
    5.1225   -0.6805   -5.2502 C   0  0  0  0  0
    4.6359   -0.2769   -3.9937 C   0  0  0  0  0
    4.5631   -1.5736   -2.7604 S   0  0  0  0  0
    2.7724   -1.6767   -2.4331 C   0  0  0  0  0
    2.5367   -2.7628   -1.3804 C   0  0  0  0  0
    1.0501   -2.8751   -1.0064 C   0  0  0  0  0
    0.7841   -3.9463   -0.0300 N   0  0  0  0  0
   -0.6788   -4.1236    0.1721 C   0  0  0  0  0
   -1.0418   -5.2150    1.2179 C   0  0  0  0  0
   -0.3336   -4.9810    2.4976 N   0  0  0  0  0
    1.1164   -4.7913    2.3065 C   0  0  0  0  0
    1.3919   -3.6621    1.2927 C   0  0  0  0  0
   -0.7226   -5.8989    3.5045 C   0  0  0  0  0
    0.0981   -6.9804    3.8795 C   0  0  0  0  0
   -0.2724   -7.8726    4.8890 C   0  0  0  0  0
   -1.4811   -7.7089    5.5488 C   0  0  0  0  0
   -2.3237   -6.6551    5.1978 C   0  0  0  0  0
   -1.9545   -5.7461    4.1920 C   0  0  0  0  0
   -2.7538   -4.6893    3.8154 O   0  0  0  0  0
   -3.6463   -4.1963    4.8071 C   0  0  0  0  0
    1.3058    2.6791   -0.9460 H   0  0  0  0  0
    2.3131    4.1065   -1.3151 H   0  0  0  0  0
    2.9869    2.7534   -0.3784 H   0  0  0  0  0
    0.8292    2.7956   -3.3065 H   0  0  0  0  0
    1.9767    2.0319   -4.4174 H   0  0  0  0  0
    2.1832    3.7493   -3.9636 H   0  0  0  0  0
    4.4801    3.0795   -4.6396 H   0  0  0  0  0
    5.2843    2.3164   -6.8448 H   0  0  0  0  0
    5.7101   -0.0969   -7.2397 H   0  0  0  0  0
    5.3652   -1.7263   -5.4338 H   0  0  0  0  0
    2.2500   -1.9225   -3.3627 H   0  0  0  0  0
    2.4032   -0.7148   -2.0673 H   0  0  0  0  0
    3.1287   -2.5192   -0.4911 H   0  0  0  0  0
    2.8890   -3.7335   -1.7543 H   0  0  0  0  0
    0.4955   -3.0964   -1.9277 H   0  0  0  0  0
    0.6849   -1.9097   -0.6345 H   0  0  0  0  0
   -1.1435   -4.4043   -0.7809 H   0  0  0  0  0
   -1.1285   -3.1724    0.4873 H   0  0  0  0  0
   -2.1288   -5.1989    1.3580 H   0  0  0  0  0
   -0.7721   -6.2013    0.8175 H   0  0  0  0  0
    1.5881   -4.5256    3.2603 H   0  0  0  0  0
    1.5884   -5.7065    1.9275 H   0  0  0  0  0
    1.0168   -2.7097    1.6899 H   0  0  0  0  0
    2.4795   -3.5812    1.2048 H   0  0  0  0  0
    1.0435   -7.1643    3.3799 H   0  0  0  0  0
    0.3873   -8.6953    5.1516 H   0  0  0  0  0
   -1.7725   -8.4033    6.3330 H   0  0  0  0  0
   -3.2698   -6.5692    5.7206 H   0  0  0  0  0
   -3.1292   -4.0010    5.7531 H   0  0  0  0  0
   -4.4882   -4.8805    4.9528 H   0  0  0  0  0
   -4.0551   -3.2472    4.4483 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88181

>  <PubChem CID>
10693071

>  <Formula>
C23H31N3O2S

>  <Molecular Weight>
413.580000

>  <IUPAC Name>
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-N,N-dimethylbenzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C(=O)C1=CC=CC=C1SCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CN(C)C(=O)C1=CC=CC=C1SCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C23H31N3O2S/c1-24(2)23(27)19-9-4-7-12-22(19)29-18-8-13-25-14-16-26(17-15-25)20-10-5-6-11-21(20)28-3/h4-7,9-12H,8,13-18H2,1-3H3

>  <InChI Key>
AWQSDGXLSKTXKZ-UHFFFAOYSA-N

