
 CHEMBL176974

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.3658   -1.8797    3.1751 C   0  0  0  0  0
    0.8640   -2.0062    3.8115 C   0  0  0  0  0
    2.0374   -1.6382    3.1458 C   0  0  0  0  0
    2.0145   -1.1478    1.8260 C   0  0  0  0  0
    0.7568   -1.0339    1.2065 C   0  0  0  0  0
   -0.4205   -1.3904    1.8738 C   0  0  0  0  0
    3.2644   -0.7717    1.1245 C   0  0  0  0  0
    3.3222    0.3264    0.2487 C   0  0  0  0  0
    4.5116    0.6833   -0.4043 C   0  0  0  0  0
    5.6838   -0.0496   -0.2025 C   0  0  0  0  0
    5.6449   -1.1340    0.6785 C   0  0  0  0  0
    4.4531   -1.4950    1.3181 C   0  0  0  0  0
    6.9215    0.3630   -0.8779 C   0  0  0  0  0
    7.8389   -0.5119   -1.3160 C   0  0  0  0  0
    9.0678   -0.0441   -2.0102 C   0  0  0  0  0
    9.5239    1.0750   -1.8233 O   0  0  0  0  0
    9.5328   -1.0099   -2.8735 N   0  0  0  0  0
   10.6763   -0.9678   -3.7069 C   0  0  0  0  0
   11.6697    0.0064   -3.5553 C   0  0  0  0  0
   12.7962    0.0140   -4.3843 C   0  0  0  0  0
   12.9452   -0.9490   -5.3778 C   0  0  0  0  0
   11.9668   -1.9273   -5.5461 C   0  0  0  0  0
   10.8331   -1.9456   -4.7168 C   0  0  0  0  0
    9.7851   -2.9827   -4.9212 C   0  0  0  0  0
    8.8758   -3.2314   -4.1498 O   0  0  0  0  0
    9.8889   -3.6185   -6.1018 O   0  0  0  0  0
   -1.2790   -2.1609    3.6924 H   0  0  0  0  0
    0.9154   -2.3867    4.8282 H   0  0  0  0  0
    2.9793   -1.7299    3.6827 H   0  0  0  0  0
    0.6775   -0.6751    0.1826 H   0  0  0  0  0
   -1.3793   -1.2887    1.3721 H   0  0  0  0  0
    2.4387    0.9366    0.0726 H   0  0  0  0  0
    4.5053    1.5403   -1.0747 H   0  0  0  0  0
    6.5402   -1.7127    0.8914 H   0  0  0  0  0
    4.4699   -2.3625    1.9746 H   0  0  0  0  0
    7.0560    1.4302   -1.0442 H   0  0  0  0  0
    7.7184   -1.5816   -1.1947 H   0  0  0  0  0
    8.9362   -1.8276   -3.0083 H   0  0  0  0  0
   11.6031    0.7686   -2.7834 H   0  0  0  0  0
   13.5590    0.7774   -4.2468 H   0  0  0  0  0
   13.8218   -0.9373   -6.0210 H   0  0  0  0  0
   12.0961   -2.6719   -6.3281 H   0  0  0  0  0
    9.1137   -4.2179   -6.1274 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  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 42  1  0  0  0
 23 24  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>
CHEMBL176974

>  <PubChem CID>
44385920

>  <Formula>
C22H17NO3

>  <Molecular Weight>
343.382000

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

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C=CC(=O)NC3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C/C(=O)NC3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H17NO3/c24-21(23-20-9-5-4-8-19(20)22(25)26)15-12-16-10-13-18(14-11-16)17-6-2-1-3-7-17/h1-15H,(H,23,24)(H,25,26)/b15-12+

>  <InChI Key>
AIGCPSYTABFABO-NTCAYCPXSA-N

