
 CHEMBL1257582

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.0931    1.4915   -0.9395 C   0  0  0  0  0
   -1.4737    1.2206   -0.3496 C   0  0  0  0  0
   -1.8302   -0.2667   -0.4222 C   0  0  0  0  0
   -0.8220   -1.1529    0.1835 N   0  0  0  0  0
    0.4951   -0.9051   -0.4259 C   0  0  0  0  0
    0.9524    0.5535   -0.3457 C   0  0  0  0  0
   -0.8316   -1.0661    1.6535 C   0  0  0  0  0
   -0.0422   -2.1978    2.3153 C   0  0  0  0  0
   -0.1123   -2.1192    3.8377 C   0  0  0  0  0
    0.6523   -3.2079    4.3515 O   0  0  0  0  0
    0.7830   -3.2458    5.6763 C   0  0  0  0  0
    0.2909   -2.3369    6.4840 N   0  0  0  0  0
    0.6030   -2.6709    7.7898 C   0  0  0  0  0
    1.3261   -3.8392    7.9668 C   0  0  0  0  0
    1.6372   -4.5247    6.4163 S   0  0  0  0  0
    1.8433   -4.5084    9.1634 C   0  0  0  0  0
    1.5658   -5.8635    9.4052 C   0  0  0  0  0
    2.0866   -6.5112   10.5264 C   0  0  0  0  0
    2.8854   -5.8113   11.4273 C   0  0  0  0  0
    3.1621   -4.4634   11.2067 C   0  0  0  0  0
    2.6469   -3.8160   10.0804 C   0  0  0  0  0
   -0.0035   -1.5456    9.1976 Br  0  0  0  0  0
   -0.1300    1.3490   -2.0267 H   0  0  0  0  0
    0.1936    2.5341   -0.7634 H   0  0  0  0  0
   -2.2241    1.8044   -0.8948 H   0  0  0  0  0
   -1.5033    1.5645    0.6909 H   0  0  0  0  0
   -2.8119   -0.4361    0.0369 H   0  0  0  0  0
   -1.9514   -0.5519   -1.4758 H   0  0  0  0  0
    1.2627   -1.5573    0.0021 H   0  0  0  0  0
    0.4413   -1.1982   -1.4832 H   0  0  0  0  0
    1.1522    0.8324    0.6955 H   0  0  0  0  0
    1.8981    0.6714   -0.8873 H   0  0  0  0  0
   -1.8690   -1.1496    2.0037 H   0  0  0  0  0
   -0.4612   -0.0977    2.0077 H   0  0  0  0  0
    1.0139   -2.1722    2.0244 H   0  0  0  0  0
   -0.4237   -3.1726    1.9838 H   0  0  0  0  0
   -1.1527   -2.2016    4.1759 H   0  0  0  0  0
    0.3090   -1.1634    4.1764 H   0  0  0  0  0
    0.9416   -6.4314    8.7176 H   0  0  0  0  0
    1.8716   -7.5641   10.6939 H   0  0  0  0  0
    3.2943   -6.3162   12.2982 H   0  0  0  0  0
    3.7868   -3.9164   11.9086 H   0  0  0  0  0
    2.8947   -2.7690    9.9211 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1257582

>  <PubChem CID>
52943846

>  <Formula>
C17H21BrN2OS

>  <Molecular Weight>
381.332000

>  <IUPAC Name>
4-bromo-5-phenyl-2-(3-piperidin-1-ylpropoxy)-1,3-thiazole

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(CC1)CCCOC2=NC(=C(S2)C3=CC=CC=C3)Br

>  <Isomeric SMILES>
C1CCN(CC1)CCCOC2=NC(=C(S2)C3=CC=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C17H21BrN2OS/c18-16-15(14-8-3-1-4-9-14)22-17(19-16)21-13-7-12-20-10-5-2-6-11-20/h1,3-4,8-9H,2,5-7,10-13H2

>  <InChI Key>
AIXIBSHCLMSUSK-UHFFFAOYSA-N

