
 CHEMBL2420772

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.7811    1.0924   -0.2743 C   0  0  0  0  0
   -0.7652    1.1366   -0.1511 C   0  0  0  0  0
   -1.3585   -0.0705   -0.7690 N   0  0  0  0  0
   -0.7894   -1.3272   -0.2443 C   0  0  0  0  0
    0.7516   -1.3078   -0.3825 C   0  0  0  0  0
    1.4276   -0.1419    0.2417 N   0  0  0  0  0
    1.3853   -0.1722    1.7144 C   0  0  0  0  0
    2.1517   -1.3295    2.2961 C   0  0  0  0  0
    3.4844   -1.6561    2.1185 C   0  0  0  0  0
    3.8574   -2.8269    2.8384 C   0  0  0  0  0
    2.8013   -3.3547    3.5470 C   0  0  0  0  0
    1.3715   -2.4406    3.3444 S   0  0  0  0  0
   -2.7513    0.0021   -0.9598 C   0  0  0  0  0
   -3.3184    0.7794   -2.0064 C   0  0  0  0  0
   -4.7133    0.8381   -2.1783 C   0  0  0  0  0
   -5.5593    0.1211   -1.3305 C   0  0  0  0  0
   -5.0222   -0.6537   -0.3098 C   0  0  0  0  0
   -3.6383   -0.7082   -0.1276 C   0  0  0  0  0
   -5.4643    1.7740   -3.4271 Cl  0  0  0  0  0
   -2.2777    1.6073   -3.1350 Cl  0  0  0  0  0
    1.0449    1.1844   -1.3366 H   0  0  0  0  0
    1.2137    1.9743    0.2133 H   0  0  0  0  0
   -1.1175    2.0568   -0.6291 H   0  0  0  0  0
   -1.0596    1.1955    0.9042 H   0  0  0  0  0
   -1.0585   -1.4699    0.8087 H   0  0  0  0  0
   -1.1768   -2.1808   -0.8134 H   0  0  0  0  0
    1.1643   -2.2500   -0.0053 H   0  0  0  0  0
    1.0006   -1.2967   -1.4526 H   0  0  0  0  0
    0.3576   -0.1594    2.0939 H   0  0  0  0  0
    1.8637    0.7400    2.0979 H   0  0  0  0  0
    4.1528   -1.0806    1.4892 H   0  0  0  0  0
    4.8498   -3.2606    2.8354 H   0  0  0  0  0
    2.7996   -4.2343    4.1757 H   0  0  0  0  0
   -6.6374    0.1584   -1.4666 H   0  0  0  0  0
   -5.6789   -1.2179    0.3489 H   0  0  0  0  0
   -3.2649   -1.3141    0.6935 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2420772

>  <PubChem CID>
72164180

>  <Formula>
C15H16Cl2N2S

>  <Molecular Weight>
327.267000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CS2)C3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CS2)C3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C15H16Cl2N2S/c16-13-4-1-5-14(15(13)17)19-8-6-18(7-9-19)11-12-3-2-10-20-12/h1-5,10H,6-9,11H2

>  <InChI Key>
BPQYPRDZEFGRKD-UHFFFAOYSA-N

