
 CHEMBL542402

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.9408    1.9433    1.0773 C   0  0  0  0  0
    2.0557    0.8227    0.1622 S   0  0  0  0  0
    1.0963    0.6541   -1.0279 O   0  0  0  0  0
    3.0512    2.1386   -0.6114 C   0  0  0  0  0
    2.4466    3.0722   -1.4797 C   0  0  0  0  0
    3.1997    4.0822   -2.0752 C   0  0  0  0  0
    4.5630    4.1813   -1.8185 C   0  0  0  0  0
    5.1847    3.2709   -0.9647 C   0  0  0  0  0
    4.4451    2.2361   -0.3476 C   0  0  0  0  0
    5.0914    1.2999    0.5272 N   0  0  0  0  0
    6.5128    1.3654    0.8223 C   0  0  0  0  0
    6.9246    0.2679    1.7620 C   0  0  0  0  0
    7.7917   -0.6127    1.4665 N   0  0  0  0  0
    7.9941   -1.5339    2.5666 C   0  0  0  0  0
    7.0224   -1.0262    3.6726 C   0  0  0  0  0
    6.4115    0.1122    3.0453 N   0  0  0  0  0
   -2.6750    0.8242   -1.0541 Cl  0  0  0  0  0
    1.5253    2.5021    1.8371 H   0  0  0  0  0
    0.1758    1.3373    1.6050 H   0  0  0  0  0
    0.4253    2.6650    0.4109 H   0  0  0  0  0
    1.3889    3.0207   -1.6990 H   0  0  0  0  0
    2.7228    4.7914   -2.7394 H   0  0  0  0  0
    5.1433    4.9677   -2.2839 H   0  0  0  0  0
    6.2456    3.3809   -0.7913 H   0  0  0  0  0
    4.5387    0.5486    0.9634 H   0  0  0  0  0
    6.7505    2.3396    1.3001 H   0  0  0  0  0
    7.0897    1.2690   -0.1235 H   0  0  0  0  0
    7.7356   -2.5658    2.2468 H   0  0  0  0  0
    9.0504   -1.4823    2.9073 H   0  0  0  0  0
    7.5718   -0.7081    4.5843 H   0  0  0  0  0
    6.2475   -1.7844    3.9152 H   0  0  0  0  0
    5.7009    0.7189    3.4793 H   0  0  0  0  0
   -1.8775    1.5545   -0.2053 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542402

>  <PubChem CID>
45260703

>  <Formula>
C11H16ClN3OS

>  <Molecular Weight>
273.779000

>  <IUPAC Name>
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfinylaniline;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)C1=CC=CC=C1NCC2=NCCN2.Cl

>  <Isomeric SMILES>
CS(=O)C1=CC=CC=C1NCC2=NCCN2.Cl

>  <InChI Std. ID>
InChI=1S/C11H15N3OS.ClH/c1-16(15)10-5-3-2-4-9(10)14-8-11-12-6-7-13-11;/h2-5,14H,6-8H2,1H3,(H,12,13);1H

>  <InChI Key>
CLJWUQUYJYUFLN-UHFFFAOYSA-N

