
 CHEMBL1203852

 21 21  0  0  0  0  0  0  0  0999 V2000
   -0.4312   -0.2054    0.8886 C   0  0  0  0  0
   -0.8930    0.7403   -0.0299 C   0  0  0  0  0
   -1.0253   -0.0275   -1.4953 S   0  0  0  0  0
   -0.5225   -1.5463   -1.0555 C   0  0  0  0  0
   -0.2245   -1.4877    0.3094 C   0  0  0  0  0
    0.4033   -2.9896    1.3027 Br  0  0  0  0  0
   -1.2042    2.1775    0.2488 C   0  0  0  0  0
   -2.6430    2.4722   -0.0456 C   0  0  0  0  0
   -3.1252    3.3781   -0.9626 C   0  0  0  0  0
   -4.4726    3.3513   -0.9284 N   0  0  0  0  0
   -4.7829    2.4297    0.0095 C   0  0  0  0  0
   -3.6840    1.8816    0.5611 N   0  0  0  0  0
    2.7775    0.3756   -1.7574 Cl  0  0  0  0  0
   -0.2484    0.0135    1.9326 H   0  0  0  0  0
   -0.4396   -2.4132   -1.6969 H   0  0  0  0  0
   -0.5466    2.8142   -0.3804 H   0  0  0  0  0
   -1.0032    2.4105    1.3162 H   0  0  0  0  0
   -2.5414    4.0160   -1.6129 H   0  0  0  0  0
   -5.7954    2.1648    0.2844 H   0  0  0  0  0
   -3.6522    1.1496    1.3050 H   0  0  0  0  0
    3.3770   -0.0444   -0.5929 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203852

>  <PubChem CID>
19961015

>  <Formula>
C8H8BrClN2S

>  <Molecular Weight>
279.580000

>  <IUPAC Name>
5-[(4-bromothiophen-2-yl)methyl]-1H-imidazole;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=C(SC=C1Br)CC2=CN=CN2.Cl

>  <Isomeric SMILES>
C1=C(SC=C1Br)CC2=CN=CN2.Cl

>  <InChI Std. ID>
InChI=1S/C8H7BrN2S.ClH/c9-6-1-8(12-4-6)2-7-3-10-5-11-7;/h1,3-5H,2H2,(H,10,11);1H

>  <InChI Key>
QANSZURCNUYTNN-UHFFFAOYSA-N

