
 CHEMBL176903

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.5029   -0.5867    3.7774 C   0  0  0  0  0
   -0.5042   -0.0042    2.5144 C   0  0  0  0  0
    0.6995    0.1801    1.8268 C   0  0  0  0  0
    1.9330   -0.2009    2.3878 C   0  0  0  0  0
    1.9039   -0.7803    3.6693 C   0  0  0  0  0
    0.7008   -0.9775    4.3545 C   0  0  0  0  0
    3.2046   -0.0128    1.6523 C   0  0  0  0  0
    3.4166    1.1034    0.8262 C   0  0  0  0  0
    4.5988    1.2547    0.0919 C   0  0  0  0  0
    5.6108    0.2935    0.1618 C   0  0  0  0  0
    5.4383   -0.7955    1.0182 C   0  0  0  0  0
    4.2482   -0.9507    1.7400 C   0  0  0  0  0
    6.8039    0.4735   -0.6723 C   0  0  0  0  0
    7.4946   -0.5405   -1.2165 C   0  0  0  0  0
    8.5690   -0.2383   -2.1971 C   0  0  0  0  0
    8.8130    0.9109   -2.5419 O   0  0  0  0  0
    9.2161   -1.3749   -2.6297 N   0  0  0  0  0
   10.1402   -1.4455   -3.6997 C   0  0  0  0  0
   10.9807   -2.5676   -3.8073 C   0  0  0  0  0
   11.9175   -2.6621   -4.8400 C   0  0  0  0  0
   11.9951   -1.6544   -5.8025 C   0  0  0  0  0
   11.1227   -0.5628   -5.7410 C   0  0  0  0  0
   10.2106   -0.4531   -4.6841 C   0  0  0  0  0
   11.1782    0.4476   -6.8225 C   0  0  0  0  0
   12.0859    0.5836   -7.6187 O   0  0  0  0  0
   10.0561    1.1841   -6.8965 O   0  0  0  0  0
   10.8998   -3.8554   -2.6542 Cl  0  0  0  0  0
   -1.4378   -0.7361    4.3105 H   0  0  0  0  0
   -1.4412    0.3031    2.0573 H   0  0  0  0  0
    0.6578    0.6160    0.8308 H   0  0  0  0  0
    2.8274   -1.0801    4.1596 H   0  0  0  0  0
    0.7087   -1.4342    5.3407 H   0  0  0  0  0
    2.6578    1.8781    0.7384 H   0  0  0  0  0
    4.7062    2.1247   -0.5533 H   0  0  0  0  0
    6.2154   -1.5463    1.1326 H   0  0  0  0  0
    4.1411   -1.8372    2.3614 H   0  0  0  0  0
    7.0667    1.5035   -0.9116 H   0  0  0  0  0
    7.2339   -1.5762   -1.0459 H   0  0  0  0  0
    9.1059   -2.2278   -2.0921 H   0  0  0  0  0
   12.5854   -3.5174   -4.9040 H   0  0  0  0  0
   12.7208   -1.7315   -6.6103 H   0  0  0  0  0
    9.5395    0.4015   -4.6615 H   0  0  0  0  0
   10.1994    1.7759   -7.6636 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL176903

>  <PubChem CID>
44386171

>  <Formula>
C22H16ClNO3

>  <Molecular Weight>
377.824000

>  <IUPAC Name>
4-chloro-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C=CC(=O)NC3=C(C=CC(=C3)C(=O)O)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C/C(=O)NC3=C(C=CC(=C3)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C22H16ClNO3/c23-19-12-11-18(22(26)27)14-20(19)24-21(25)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H,24,25)(H,26,27)/b13-8+

>  <InChI Key>
AZEDGNIXYIDJOW-MDWZMJQESA-N

