
 CHEMBL20532

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0799    1.5882   -0.5972 C   0  0  0  0  0
   -1.1696    0.9593   -1.2101 C   0  0  0  0  0
   -0.8635   -0.2167   -2.0475 N   0  0  0  0  0
   -0.0855   -1.2177   -1.3007 C   0  0  0  0  0
    1.1921   -0.6293   -0.6957 C   0  0  0  0  0
    0.8869    0.5653    0.2083 C   0  0  0  0  0
    0.1999    0.1274    1.4260 N   0  0  0  0  0
   -0.0201    0.9690    2.5004 C   0  0  0  0  0
    0.2947    2.1544    2.5035 O   0  0  0  0  0
   -0.7004    0.3012    3.6808 C   0  0  0  0  0
    0.5618   -0.3554    4.8018 S   0  0  0  0  0
   -0.4529   -0.9442    6.1011 C   0  0  0  0  0
   -1.7627   -0.9053    6.0294 N   0  0  0  0  0
   -2.3072   -1.4332    7.1896 C   0  0  0  0  0
   -3.6820   -1.5472    7.4815 C   0  0  0  0  0
   -4.0920   -2.1113    8.6944 C   0  0  0  0  0
   -3.1519   -2.5615    9.6159 C   0  0  0  0  0
   -1.7826   -2.4571    9.3526 C   0  0  0  0  0
   -1.3821   -1.8875    8.1325 C   0  0  0  0  0
    0.2071   -1.6204    7.5272 S   0  0  0  0  0
   -2.1342   -0.7777   -2.5523 C   0  0  0  0  0
   -1.9616   -1.9625   -3.4790 C   0  0  0  0  0
   -1.2997   -1.8168   -4.7076 C   0  0  0  0  0
   -1.1211   -2.9156   -5.5545 C   0  0  0  0  0
   -1.6069   -4.1722   -5.1772 C   0  0  0  0  0
   -2.2711   -4.3236   -3.9570 C   0  0  0  0  0
   -2.4488   -3.2255   -3.1135 C   0  0  0  0  0
   -1.4175   -5.5770   -6.1654 Cl  0  0  0  0  0
   -0.2896   -2.6550   -7.0465 Cl  0  0  0  0  0
    0.7104    1.9905   -1.4013 H   0  0  0  0  0
   -0.2132    2.4421    0.0225 H   0  0  0  0  0
   -1.6633    1.7220   -1.8253 H   0  0  0  0  0
   -1.8700    0.6922   -0.4077 H   0  0  0  0  0
   -0.6953   -1.6698   -0.5080 H   0  0  0  0  0
    0.2255   -2.0290   -1.9689 H   0  0  0  0  0
    1.7221   -1.4084   -0.1345 H   0  0  0  0  0
    1.8620   -0.3114   -1.5057 H   0  0  0  0  0
    1.8287    1.0270    0.5295 H   0  0  0  0  0
    0.1484   -0.8683    1.6086 H   0  0  0  0  0
   -1.3479   -0.5077    3.3244 H   0  0  0  0  0
   -1.3276    1.0469    4.1797 H   0  0  0  0  0
   -4.4142   -1.1947    6.7618 H   0  0  0  0  0
   -5.1534   -2.1971    8.9162 H   0  0  0  0  0
   -3.4845   -2.9994   10.5552 H   0  0  0  0  0
   -1.0500   -2.8069   10.0739 H   0  0  0  0  0
   -2.6769   -0.0076   -3.1171 H   0  0  0  0  0
   -2.7863   -1.0588   -1.7140 H   0  0  0  0  0
   -0.9107   -0.8405   -4.9919 H   0  0  0  0  0
   -2.6506   -5.2968   -3.6546 H   0  0  0  0  0
   -2.9630   -3.3645   -2.1642 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20532

>  <PubChem CID>
11037958

>  <Formula>
C21H21Cl2N3OS2

>  <Molecular Weight>
466.439000

>  <IUPAC Name>
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1NC(=O)CSC2=NC3=CC=CC=C3S2)CC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCC1NC(=O)CSC2=NC3=CC=CC=C3S2)CC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H21Cl2N3OS2/c22-16-6-5-14(11-17(16)23)12-26-9-7-15(8-10-26)24-20(27)13-28-21-25-18-3-1-2-4-19(18)29-21/h1-6,11,15H,7-10,12-13H2,(H,24,27)

>  <InChI Key>
BFHKONATEMTJLB-UHFFFAOYSA-N

