
 CHEMBL2205048

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.2220    2.4187    0.8946 C   0  0  0  0  0
    5.8804    2.9404    2.1739 O   0  0  0  0  0
    4.6348    3.4973    2.2819 C   0  0  0  0  0
    3.8928    4.0399    1.2286 C   0  0  0  0  0
    2.6261    4.5978    1.4663 C   0  0  0  0  0
    2.1251    4.6191    2.7728 C   0  0  0  0  0
    2.8676    4.0862    3.8264 C   0  0  0  0  0
    4.1232    3.5350    3.5785 C   0  0  0  0  0
    1.7291    5.3050    0.0844 S   0  0  0  0  0
    0.0160    4.8856    0.4582 C   0  0  0  0  0
   -0.2985    3.5190    0.5890 C   0  0  0  0  0
   -1.5994    3.1066    0.8638 C   0  0  0  0  0
   -2.6035    4.0549    0.9984 C   0  0  0  0  0
   -2.3094    5.4136    0.8484 C   0  0  0  0  0
   -1.0056    5.8675    0.5677 C   0  0  0  0  0
   -0.7274    7.2431    0.4042 N   0  0  0  0  0
   -0.1462    7.8654    1.6177 C   0  0  0  0  0
    0.3537    9.2926    1.2931 C   0  0  0  0  0
   -0.6898   10.1664    0.7157 N   0  0  0  0  0
   -1.2647    9.5040   -0.4727 C   0  0  0  0  0
   -1.7998    8.0842   -0.1747 C   0  0  0  0  0
    5.4604    1.7180    0.5371 H   0  0  0  0  0
    7.1602    1.8671    1.0017 H   0  0  0  0  0
    6.3905    3.2223    0.1719 H   0  0  0  0  0
    4.2890    4.0537    0.2188 H   0  0  0  0  0
    1.1525    5.0543    2.9901 H   0  0  0  0  0
    2.4708    4.1046    4.8373 H   0  0  0  0  0
    4.7048    3.1256    4.4010 H   0  0  0  0  0
    0.4762    2.7635    0.4772 H   0  0  0  0  0
   -1.8256    2.0494    0.9705 H   0  0  0  0  0
   -3.6219    3.7433    1.2168 H   0  0  0  0  0
   -3.1279    6.1158    0.9721 H   0  0  0  0  0
    0.7007    7.2907    2.0022 H   0  0  0  0  0
   -0.9019    7.9103    2.4136 H   0  0  0  0  0
    0.7276    9.7580    2.2118 H   0  0  0  0  0
    1.1975    9.2339    0.5944 H   0  0  0  0  0
   -0.2602   11.0450    0.4279 H   0  0  0  0  0
   -2.0861   10.1215   -0.8503 H   0  0  0  0  0
   -0.5056    9.4537   -1.2634 H   0  0  0  0  0
   -2.6444    8.1757    0.5194 H   0  0  0  0  0
   -2.1638    7.6423   -1.1097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205048

>  <PubChem CID>
53237666

>  <Formula>
C17H20N2OS

>  <Molecular Weight>
300.420000

>  <IUPAC Name>
1-[2-(3-methoxyphenyl)sulfanylphenyl]piperazine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC=C1)SC2=CC=CC=C2N3CCNCC3

>  <Isomeric SMILES>
COC1=CC(=CC=C1)SC2=CC=CC=C2N3CCNCC3

>  <InChI Std. ID>
InChI=1S/C17H20N2OS/c1-20-14-5-4-6-15(13-14)21-17-8-3-2-7-16(17)19-11-9-18-10-12-19/h2-8,13,18H,9-12H2,1H3

>  <InChI Key>
ABSDJNLAUZQHJY-UHFFFAOYSA-N

