
 MLS001173828

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.6252    4.0087   -3.7970 C   0  0  0  0  0
    4.2324    3.0385   -2.8345 O   0  0  0  0  0
    2.9798    3.1842   -2.2796 C   0  0  0  0  0
    2.1735    4.3185   -2.4270 C   0  0  0  0  0
    0.9146    4.3640   -1.8264 C   0  0  0  0  0
    0.4625    3.2860   -1.0719 C   0  0  0  0  0
    1.2674    2.1554   -0.9109 C   0  0  0  0  0
    2.5253    2.0787   -1.5226 C   0  0  0  0  0
    3.3973    0.9854   -1.3071 N   0  0  0  0  0
    2.8066   -0.3516   -1.3822 C   0  0  0  0  0
    3.9115   -1.3995   -1.3058 C   0  0  0  0  0
    4.4573   -1.8292   -2.3250 O   0  0  0  0  0
    4.3597   -1.9069    0.0272 C   0  0  0  0  0
    3.9780   -1.3063    1.2343 C   0  0  0  0  0
    4.4180   -1.8342    2.4549 C   0  0  0  0  0
    5.2507   -2.9530    2.4707 C   0  0  0  0  0
    5.6511   -3.5488    1.2774 C   0  0  0  0  0
    5.2069   -3.0268    0.0601 C   0  0  0  0  0
    5.7903   -3.5958    3.9713 Cl  0  0  0  0  0
    3.9177    4.0466   -4.6321 H   0  0  0  0  0
    5.5977    3.7072   -4.1989 H   0  0  0  0  0
    4.7493    4.9956   -3.3376 H   0  0  0  0  0
    2.4990    5.1849   -2.9914 H   0  0  0  0  0
    0.2922    5.2483   -1.9374 H   0  0  0  0  0
   -0.5114    3.3299   -0.5909 H   0  0  0  0  0
    0.9036    1.3501   -0.2821 H   0  0  0  0  0
    4.1700    1.0836   -1.9768 H   0  0  0  0  0
    2.2832   -0.4935   -2.3363 H   0  0  0  0  0
    2.0753   -0.5335   -0.5882 H   0  0  0  0  0
    3.3576   -0.4134    1.2549 H   0  0  0  0  0
    4.1161   -1.3627    3.3855 H   0  0  0  0  0
    6.3085   -4.4145    1.2850 H   0  0  0  0  0
    5.5287   -3.4979   -0.8679 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
MLS001173828

>  <PubChem CID>
2360979

>  <Formula>
C15H14ClNO2

>  <Molecular Weight>
275.732000

>  <IUPAC Name>
1-(4-chlorophenyl)-2-(2-methoxyanilino)ethanone

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1NCC(=O)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1NCC(=O)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C15H14ClNO2/c1-19-15-5-3-2-4-13(15)17-10-14(18)11-6-8-12(16)9-7-11/h2-9,17H,10H2,1H3

>  <InChI Key>
BJJPWLDJIRIWMD-UHFFFAOYSA-N

