
 SMR000264080

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.7282   -7.3460    1.3698 C   0  0  0  0  0
    2.0665   -7.5647    1.6779 C   0  0  0  0  0
    3.0660   -6.8519    1.0071 C   0  0  0  0  0
    2.7577   -5.9254   -0.0080 C   0  0  0  0  0
    1.3973   -5.7745   -0.3394 C   0  0  0  0  0
    0.3923   -6.4486    0.3623 C   0  0  0  0  0
    3.8360   -5.1647   -0.7026 C   0  0  0  0  0
    5.0143   -5.8485   -1.0813 C   0  0  0  0  0
    6.0669   -5.2064   -1.7382 C   0  0  0  0  0
    5.9642   -3.8595   -2.0523 C   0  0  0  0  0
    4.8061   -3.1594   -1.7207 C   0  0  0  0  0
    3.7440   -3.7901   -1.0513 C   0  0  0  0  0
    2.6063   -3.0330   -0.6768 N   0  0  0  0  0
    2.0425   -2.0211   -1.4461 C   0  0  0  0  0
    2.4782   -1.6019   -2.5129 O   0  0  0  0  0
    0.7545   -1.4654   -0.8278 C   0  0  0  0  0
   -0.0554   -0.7647   -1.7696 O   0  0  0  0  0
   -0.7965   -1.5585   -2.5824 C   0  0  0  0  0
   -0.9089   -2.7697   -2.5076 O   0  0  0  0  0
   -1.4665   -0.6836   -3.5634 C   0  0  0  0  0
   -2.2986   -1.1709   -4.4955 C   0  0  0  0  0
   -2.9842   -0.3433   -5.5022 C   0  0  0  0  0
   -4.2369   -0.7523   -5.9825 C   0  0  0  0  0
   -4.9113   -0.0036   -6.9539 C   0  0  0  0  0
   -4.3312    1.1563   -7.4608 C   0  0  0  0  0
   -3.0803    1.5683   -7.0108 C   0  0  0  0  0
   -2.4078    0.8169   -6.0409 C   0  0  0  0  0
   -5.1589    2.0799   -8.6529 Cl  0  0  0  0  0
   -0.0504   -7.8849    1.9034 H   0  0  0  0  0
    2.3376   -8.2880    2.4429 H   0  0  0  0  0
    4.1010   -7.0336    1.2908 H   0  0  0  0  0
    1.0945   -5.1269   -1.1616 H   0  0  0  0  0
   -0.6513   -6.2804    0.1074 H   0  0  0  0  0
    5.1183   -6.9135   -0.8802 H   0  0  0  0  0
    6.9610   -5.7624   -2.0077 H   0  0  0  0  0
    6.7809   -3.3490   -2.5560 H   0  0  0  0  0
    4.7618   -2.1001   -1.9631 H   0  0  0  0  0
    2.0245   -3.4407    0.0442 H   0  0  0  0  0
    1.0507   -0.7460   -0.0568 H   0  0  0  0  0
    0.1775   -2.2576   -0.3367 H   0  0  0  0  0
   -1.2459    0.3800   -3.4841 H   0  0  0  0  0
   -2.5086   -2.2396   -4.5267 H   0  0  0  0  0
   -4.7068   -1.6569   -5.5999 H   0  0  0  0  0
   -5.8842   -0.3321   -7.3098 H   0  0  0  0  0
   -2.6187    2.4666   -7.4124 H   0  0  0  0  0
   -1.4208    1.1491   -5.7255 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
SMR000264080

>  <PubChem CID>
2446403

>  <Formula>
C23H18ClNO3

>  <Molecular Weight>
391.851000

>  <IUPAC Name>
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)COC(=O)C=CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)COC(=O)/C=C/C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H18ClNO3/c24-19-13-10-17(11-14-19)12-15-23(27)28-16-22(26)25-21-9-5-4-8-20(21)18-6-2-1-3-7-18/h1-15H,16H2,(H,25,26)/b15-12+

>  <InChI Key>
BMABHLCCGUBBJN-NTCAYCPXSA-N

