
 CHEMBL2205042

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.7526    7.1459   -1.4964 C   0  0  0  0  0
    1.7657    6.8343   -2.3795 O   0  0  0  0  0
    2.6143    5.7787   -2.2594 C   0  0  0  0  0
    2.5649    4.8876   -1.1644 C   0  0  0  0  0
    3.4549    3.8088   -1.0936 C   0  0  0  0  0
    4.3980    3.6092   -2.1071 C   0  0  0  0  0
    4.4474    4.4897   -3.1938 C   0  0  0  0  0
    3.5648    5.5701   -3.2653 C   0  0  0  0  0
    5.5094    2.1975   -2.0506 S   0  0  0  0  0
    6.8256    2.9669   -1.0697 C   0  0  0  0  0
    7.4525    4.0971   -1.6228 C   0  0  0  0  0
    8.4439    4.7813   -0.9263 C   0  0  0  0  0
    8.8302    4.3513    0.3358 C   0  0  0  0  0
    8.2352    3.2295    0.9087 C   0  0  0  0  0
    7.2276    2.5009    0.2279 C   0  0  0  0  0
    6.6626    1.3286    0.8628 N   0  0  0  0  0
    6.2960    0.1265    0.1230 C   0  0  0  0  0
    7.0973   -1.0629    0.6758 C   0  0  0  0  0
    6.9281   -1.1891    2.1309 N   0  0  0  0  0
    7.3541    0.0420    2.8134 C   0  0  0  0  0
    6.5327    1.2379    2.3145 C   0  0  0  0  0
    4.5772   -3.6532    3.8457 Cl  0  0  0  0  0
    0.2262    8.0543   -1.8577 H   0  0  0  0  0
    1.1693    7.3564   -0.4895 H   0  0  0  0  0
    0.0193    6.3129   -1.4442 H   0  0  0  0  0
    1.8409    5.0176   -0.3719 H   0  0  0  0  0
    3.4055    3.1254   -0.2556 H   0  0  0  0  0
    5.1672    4.3351   -3.9877 H   0  0  0  0  0
    3.6126    6.2436   -4.1120 H   0  0  0  0  0
    7.1661    4.4551   -2.6005 H   0  0  0  0  0
    8.9124    5.6513   -1.3674 H   0  0  0  0  0
    9.6047    4.8849    0.8725 H   0  0  0  0  0
    8.5904    2.9181    1.8793 H   0  0  0  0  0
    6.5447    0.1780   -0.9492 H   0  0  0  0  0
    5.2076   -0.0647    0.2543 H   0  0  0  0  0
    6.7656   -1.9997    0.1768 H   0  0  0  0  0
    8.1751   -0.9196    0.4452 H   0  0  0  0  0
    5.9229   -1.3821    2.3511 H   0  0  0  0  0
    7.2214   -0.0754    3.9093 H   0  0  0  0  0
    8.4356    0.2228    2.6185 H   0  0  0  0  0
    6.8339    2.1621    2.8443 H   0  0  0  0  0
    5.4636    1.0701    2.5689 H   0  0  0  0  0
    5.9089   -3.8828    4.1037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  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 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  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 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205042

>  <PubChem CID>
53237436

>  <Formula>
C17H21ClN2OS

>  <Molecular Weight>
336.878000

>  <IUPAC Name>
1-[2-(4-methoxyphenyl)sulfanylphenyl]piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

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

>  <InChI Key>
AAOXNOFJAOMEGO-UHFFFAOYSA-N

