
 CHEMBL2420891

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.7437    1.0036   -0.4160 C   0  0  0  0  0
   -0.7928    1.1735   -0.2620 C   0  0  0  0  0
   -1.5064   -0.0336   -0.7360 N   0  0  0  0  0
   -0.9837   -1.2960   -0.1769 C   0  0  0  0  0
    0.5453   -1.3813   -0.3751 C   0  0  0  0  0
    1.3107   -0.2358    0.1775 N   0  0  0  0  0
    1.2821   -0.1530    1.6481 C   0  0  0  0  0
    1.8550   -1.3910    2.2870 C   0  0  0  0  0
    3.1457   -1.8405    2.0785 C   0  0  0  0  0
    3.4932   -3.2787    2.9153 S   0  0  0  0  0
    1.9218   -3.3422    3.6101 C   0  0  0  0  0
    1.4273   -4.3311    4.4846 C   0  0  0  0  0
    0.1207   -4.2244    4.9650 C   0  0  0  0  0
   -0.6794   -3.1575    4.5886 C   0  0  0  0  0
   -0.1851   -2.1801    3.7192 C   0  0  0  0  0
    1.1363   -2.2588    3.2039 C   0  0  0  0  0
   -2.9082    0.1248   -0.7681 C   0  0  0  0  0
   -3.5503    0.7984   -1.8409 C   0  0  0  0  0
   -4.9480    0.9513   -1.8522 C   0  0  0  0  0
   -5.7230    0.4369   -0.8102 C   0  0  0  0  0
   -5.1108   -0.2277    0.2462 C   0  0  0  0  0
   -3.7228   -0.3776    0.2656 C   0  0  0  0  0
   -5.7903    1.7639   -3.1281 Cl  0  0  0  0  0
   -2.6034    1.3894   -3.1796 Cl  0  0  0  0  0
    0.9858    1.0015   -1.4875 H   0  0  0  0  0
    1.2525    1.8834   -0.0019 H   0  0  0  0  0
   -1.0921    2.0613   -0.8309 H   0  0  0  0  0
   -1.0453    1.3675    0.7882 H   0  0  0  0  0
   -1.2083   -1.3792    0.8914 H   0  0  0  0  0
   -1.4494   -2.1479   -0.6877 H   0  0  0  0  0
    0.9133   -2.3324    0.0249 H   0  0  0  0  0
    0.7535   -1.4305   -1.4528 H   0  0  0  0  0
    0.2756    0.0414    2.0292 H   0  0  0  0  0
    1.9019    0.6951    1.9695 H   0  0  0  0  0
    3.8977   -1.3887    1.4445 H   0  0  0  0  0
    2.0548   -5.1661    4.7840 H   0  0  0  0  0
   -0.2672   -4.9828    5.6402 H   0  0  0  0  0
   -1.6938   -3.0777    4.9713 H   0  0  0  0  0
   -0.8340   -1.3525    3.4441 H   0  0  0  0  0
   -6.8043    0.5493   -0.8194 H   0  0  0  0  0
   -5.7121   -0.6298    1.0582 H   0  0  0  0  0
   -3.2877   -0.8873    1.1206 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2420891

>  <PubChem CID>
11280344

>  <Formula>
C19H18Cl2N2S

>  <Molecular Weight>
377.327000

>  <IUPAC Name>
1-(1-benzothiophen-3-ylmethyl)-4-(2,3-dichlorophenyl)piperazine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CSC3=CC=CC=C32)C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CSC3=CC=CC=C32)C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H18Cl2N2S/c20-16-5-3-6-17(19(16)21)23-10-8-22(9-11-23)12-14-13-24-18-7-2-1-4-15(14)18/h1-7,13H,8-12H2

>  <InChI Key>
BLVKQYQCYGVTBD-UHFFFAOYSA-N

