
 MLS000043821

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.6724   -1.1473    1.2004 C   0  0  0  0  0
   -1.3661    0.1672    0.8469 C   0  0  0  0  0
   -0.0393    0.5993    0.7342 C   0  0  0  0  0
    0.9639   -0.3446    0.9903 C   0  0  0  0  0
    0.6794   -1.6603    1.3347 C   0  0  0  0  0
   -0.6552   -2.0757    1.4477 C   0  0  0  0  0
    1.8295   -2.3808    1.5125 N   0  0  0  0  0
    2.8290   -1.5420    1.2884 C   0  0  0  0  0
    2.3444   -0.2854    0.9817 N   0  0  0  0  0
    3.1178    0.9299    0.7531 C   0  0  0  0  0
    3.5243    1.1764   -0.6875 C   0  0  0  0  0
    4.2952    2.3157   -1.0048 C   0  0  0  0  0
    4.6851    2.5855   -2.3182 C   0  0  0  0  0
    4.3073    1.7188   -3.3316 C   0  0  0  0  0
    3.5468    0.5916   -3.0579 C   0  0  0  0  0
    3.1547    0.3210   -1.7443 C   0  0  0  0  0
    4.6769    1.9759   -4.5925 F   0  0  0  0  0
    4.7849    3.4441    0.2123 Cl  0  0  0  0  0
    4.2608   -1.9803    1.3431 C   0  0  0  0  0
    5.3013   -1.2015    1.0370 N   0  0  0  0  0
    6.4154   -2.0225    1.1921 O   0  0  0  0  0
    6.0521   -3.3051    1.5856 N   0  0  0  0  0
    4.7258   -3.2748    1.6884 C   0  0  0  0  0
    3.9521   -4.3158    2.0560 N   0  0  0  0  0
   -2.7119   -1.4568    1.2837 H   0  0  0  0  0
   -2.1743    0.8710    0.6553 H   0  0  0  0  0
    0.1864    1.6234    0.4553 H   0  0  0  0  0
   -0.8871   -3.0994    1.7203 H   0  0  0  0  0
    3.9903    0.8941    1.4119 H   0  0  0  0  0
    2.4970    1.7656    1.0988 H   0  0  0  0  0
    5.2775    3.4615   -2.5625 H   0  0  0  0  0
    3.2614   -0.0728   -3.8687 H   0  0  0  0  0
    2.5561   -0.5720   -1.5738 H   0  0  0  0  0
    2.9403   -4.2471    1.9442 H   0  0  0  0  0
    4.3310   -5.2544    2.0559 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 34  1  0  0  0
 24 35  1  0  0  0
M  END

>  <Chemical Name>
MLS000043821

>  <PubChem CID>
588745

>  <Formula>
C16H11ClFN5O

>  <Molecular Weight>
343.746000

>  <IUPAC Name>
4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(N2CC3=C(C=C(C=C3)F)Cl)C4=NON=C4N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(N2CC3=C(C=C(C=C3)F)Cl)C4=NON=C4N

>  <InChI Std. ID>
InChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22)

>  <InChI Key>
AOLLHGYQIPWYEK-UHFFFAOYSA-N

