
 MLS001207850

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.5838    0.3935   -0.2840 C   0  0  0  0  0
    2.0903    0.3513   -0.1292 C   0  0  0  0  0
    2.7570   -0.7108    0.2282 N   0  0  0  0  0
    2.0788   -1.8569    0.4949 N   0  0  0  0  0
    2.6851   -3.0323    0.8965 C   0  0  0  0  0
    2.0401   -4.0801    0.9238 O   0  0  0  0  0
    4.1213   -3.0466    1.2912 C   0  0  0  0  0
    4.8612   -4.2112    1.0375 C   0  0  0  0  0
    6.2064   -4.2901    1.4104 C   0  0  0  0  0
    6.8116   -3.2087    2.0482 C   0  0  0  0  0
    6.0805   -2.0559    2.3290 C   0  0  0  0  0
    4.7333   -1.9793    1.9615 C   0  0  0  0  0
    8.4683   -3.3007    2.5023 Cl  0  0  0  0  0
    2.8459    1.6177   -0.3805 C   0  0  0  0  0
    4.2015    1.5702   -0.6891 C   0  0  0  0  0
    4.8793    2.7710   -0.8764 C   0  0  0  0  0
    4.1897    3.9703   -0.7370 C   0  0  0  0  0
    2.8408    3.9209   -0.4224 C   0  0  0  0  0
    2.1501    2.7734   -0.2461 N   0  0  0  0  0
    0.2240    1.3524   -0.6624 H   0  0  0  0  0
    0.1137    0.2018    0.6847 H   0  0  0  0  0
    0.2709   -0.3740   -0.9985 H   0  0  0  0  0
    1.0959   -1.9414    0.2591 H   0  0  0  0  0
    4.3889   -5.0612    0.5484 H   0  0  0  0  0
    6.7701   -5.1966    1.2052 H   0  0  0  0  0
    6.5469   -1.2173    2.8397 H   0  0  0  0  0
    4.1692   -1.0863    2.2151 H   0  0  0  0  0
    4.7219    0.6224   -0.7846 H   0  0  0  0  0
    5.9374    2.7701   -1.1235 H   0  0  0  0  0
    4.6922    4.9227   -0.8675 H   0  0  0  0  0
    2.2634    4.8335   -0.2968 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2 14  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
MLS001207850

>  <PubChem CID>
9590741

>  <Formula>
C14H12ClN3O

>  <Molecular Weight>
273.720000

>  <IUPAC Name>
4-chloro-N-[(E)-1-pyridin-2-ylethylideneamino]benzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=NNC(=O)C1=CC=C(C=C1)Cl)C2=CC=CC=N2

>  <Isomeric SMILES>
C/C(=N\NC(=O)C1=CC=C(C=C1)Cl)/C2=CC=CC=N2

>  <InChI Std. ID>
InChI=1S/C14H12ClN3O/c1-10(13-4-2-3-9-16-13)17-18-14(19)11-5-7-12(15)8-6-11/h2-9H,1H3,(H,18,19)/b17-10+

>  <InChI Key>
BRPAABKVWTVIPX-LICLKQGHSA-N

