
 CHEMBL50873

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.2662    0.9168    0.7348 C   0  0  0  0  0
    1.8289    1.3853    0.5478 C   0  0  0  0  0
    0.9055    0.2706    0.2904 N   0  0  0  0  0
    0.9604   -0.7916    1.3062 C   0  0  0  0  0
    2.3803   -1.3023    1.5413 C   0  0  0  0  0
    3.4062   -0.1912    1.7813 C   0  0  0  0  0
    3.3864    0.3347    3.1883 C   0  0  0  0  0
    2.4322    0.9648    3.9641 C   0  0  0  0  0
    2.9219    1.2642    5.2078 N   0  0  0  0  0
    4.1566    0.8247    5.2089 C   0  0  0  0  0
    4.4839    0.2550    4.0159 N   0  0  0  0  0
   -0.3008    0.5374   -0.3961 C   0  0  0  0  0
   -1.8109   -0.0318    0.0634 S   0  0  0  0  0
   -0.0991    1.3164   -1.5156 N   0  0  0  0  0
   -1.1105    1.9477   -2.3508 C   0  0  0  0  0
   -0.5376    2.3632   -3.6853 C   0  0  0  0  0
   -0.8782    1.5903   -4.8135 C   0  0  0  0  0
   -0.3626    1.8847   -6.0759 C   0  0  0  0  0
    0.5150    2.9510   -6.2355 C   0  0  0  0  0
    0.8667    3.7303   -5.1348 C   0  0  0  0  0
    0.3402    3.4465   -3.8661 C   0  0  0  0  0
    0.9374    4.7186   -2.3056 I   0  0  0  0  0
    3.6238    0.5274   -0.2280 H   0  0  0  0  0
    3.9048    1.7737    0.9839 H   0  0  0  0  0
    1.8051    2.1238   -0.2559 H   0  0  0  0  0
    1.4620    1.9104    1.4366 H   0  0  0  0  0
    0.5200   -0.4040    2.2311 H   0  0  0  0  0
    0.3474   -1.6396    0.9822 H   0  0  0  0  0
    2.3813   -2.0234    2.3679 H   0  0  0  0  0
    2.6888   -1.8557    0.6444 H   0  0  0  0  0
    4.3981   -0.6415    1.6325 H   0  0  0  0  0
    1.4158    1.2264    3.7003 H   0  0  0  0  0
    4.8521    0.8908    6.0362 H   0  0  0  0  0
    5.3815   -0.1527    3.7853 H   0  0  0  0  0
    0.8533    1.3811   -1.8450 H   0  0  0  0  0
   -1.5230    2.8075   -1.8122 H   0  0  0  0  0
   -1.9441    1.2535   -2.5013 H   0  0  0  0  0
   -1.5542    0.7426   -4.7113 H   0  0  0  0  0
   -0.6441    1.2769   -6.9328 H   0  0  0  0  0
    0.9246    3.1775   -7.2162 H   0  0  0  0  0
    1.5540    4.5606   -5.2816 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 12  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50873

>  <PubChem CID>
10410184

>  <Formula>
C16H19IN4S

>  <Molecular Weight>
426.320000

>  <IUPAC Name>
4-(1H-imidazol-5-yl)-N-[(2-iodophenyl)methyl]piperidine-1-carbothioamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1C2=CN=CN2)C(=S)NCC3=CC=CC=C3I

>  <Isomeric SMILES>
C1CN(CCC1C2=CN=CN2)C(=S)NCC3=CC=CC=C3I

>  <InChI Std. ID>
InChI=1S/C16H19IN4S/c17-14-4-2-1-3-13(14)9-19-16(22)21-7-5-12(6-8-21)15-10-18-11-20-15/h1-4,10-12H,5-9H2,(H,18,20)(H,19,22)

>  <InChI Key>
CBJFSWZYUGFYDG-UHFFFAOYSA-N

