
 CHEMBL72768

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.3474   -0.7329   -0.0650 C   0  0  0  0  0
    2.8924    0.0817   -0.7820 S   0  0  0  0  0
    3.3999    1.8025   -0.6216 C   0  0  0  0  0
    2.5876    2.7278    0.0847 C   0  0  0  0  0
    3.0477    4.0454    0.2093 C   0  0  0  0  0
    4.2285    4.4460   -0.4114 C   0  0  0  0  0
    4.9929    3.5545   -1.1486 C   0  0  0  0  0
    4.5798    2.2294   -1.2544 C   0  0  0  0  0
    4.6360    5.7166   -0.2901 F   0  0  0  0  0
    1.4294    2.2749    0.7587 N   0  0  0  0  0
    0.3117    3.2249    0.8868 C   0  0  0  0  0
   -0.8658    2.5089    1.5334 C   0  0  0  0  0
   -2.0634    2.5086    1.0022 N   0  0  0  0  0
   -2.8687    1.6773    1.9445 C   0  0  0  0  0
   -1.8642    0.9482    2.8466 C   0  0  0  0  0
   -0.7037    1.7901    2.6958 N   0  0  0  0  0
    4.1545   -1.8057    0.0057 H   0  0  0  0  0
    4.5472   -0.3478    0.9372 H   0  0  0  0  0
    5.2279   -0.5852   -0.6953 H   0  0  0  0  0
    2.5115    4.7862    0.7909 H   0  0  0  0  0
    5.9051    3.8947   -1.6287 H   0  0  0  0  0
    5.1791    1.5369   -1.8385 H   0  0  0  0  0
    1.1194    1.4081    0.3095 H   0  0  0  0  0
    0.0078    3.6132   -0.0923 H   0  0  0  0  0
    0.5752    4.0568    1.5496 H   0  0  0  0  0
   -3.5188    2.3377    2.5298 H   0  0  0  0  0
   -3.4946    0.9680    1.3933 H   0  0  0  0  0
   -1.6567   -0.0574    2.4667 H   0  0  0  0  0
   -2.2049    0.8850    3.8840 H   0  0  0  0  0
    0.2194    1.3821    2.8211 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  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 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72768

>  <PubChem CID>
11140347

>  <Formula>
C11H14FN3S

>  <Molecular Weight>
239.312000

>  <IUPAC Name>
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfanylaniline

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CSC1=C(C=C(C=C1)F)NCC2=NCCN2

>  <Isomeric SMILES>
CSC1=C(C=C(C=C1)F)NCC2=NCCN2

>  <InChI Std. ID>
InChI=1S/C11H14FN3S/c1-16-10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)

>  <InChI Key>
BCCMUPQZPVRDCD-UHFFFAOYSA-N

