
 MLS000570530

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.7115   -1.3665   -2.8482 C   0  0  0  0  0
    2.6878   -0.3391   -3.3942 C   0  0  0  0  0
    2.7178    0.8195   -2.5544 O   0  0  0  0  0
    3.5753    0.7985   -1.4836 C   0  0  0  0  0
    3.1503    1.5095   -0.3526 C   0  0  0  0  0
    3.9451    1.5672    0.7926 C   0  0  0  0  0
    5.1811    0.9188    0.8125 C   0  0  0  0  0
    5.6263    0.2326   -0.3222 C   0  0  0  0  0
    4.8281    0.1849   -1.4733 C   0  0  0  0  0
    6.9271   -0.4434   -0.3038 C   0  0  0  0  0
    7.1047   -1.7441   -0.0013 C   0  0  0  0  0
    6.0231   -2.6140    0.3158 C   0  0  0  0  0
    5.1978   -3.3775    0.5845 N   0  0  0  0  0
    8.5146   -2.2699   -0.0145 C   0  0  0  0  0
    9.4052   -1.6078   -0.5397 O   0  0  0  0  0
    8.6772   -3.5141    0.5717 N   0  0  0  0  0
    9.8791   -4.2455    0.6950 C   0  0  0  0  0
   11.1474   -3.7210    0.4390 C   0  0  0  0  0
   12.2820   -4.5310    0.5526 C   0  0  0  0  0
   12.1481   -5.8651    0.9133 C   0  0  0  0  0
   10.8977   -6.3995    1.1959 C   0  0  0  0  0
    9.7668   -5.5842    1.0986 C   0  0  0  0  0
   13.2766   -6.6259    0.9746 O   0  0  0  0  0
    3.3955    2.5134    2.3403 Br  0  0  0  0  0
    1.9358    2.1455   -0.3873 O   0  0  0  0  0
    1.7108   -2.2661   -3.4708 H   0  0  0  0  0
    0.6968   -0.9555   -2.8293 H   0  0  0  0  0
    1.9631   -1.6493   -1.8215 H   0  0  0  0  0
    2.3372   -0.0057   -4.3772 H   0  0  0  0  0
    3.6705   -0.7854   -3.5636 H   0  0  0  0  0
    5.8000    0.9596    1.7062 H   0  0  0  0  0
    5.2198   -0.3101   -2.3557 H   0  0  0  0  0
    7.7740    0.1969   -0.5489 H   0  0  0  0  0
    7.8573   -4.0060    0.9081 H   0  0  0  0  0
   11.2943   -2.6826    0.1592 H   0  0  0  0  0
   13.2666   -4.1185    0.3503 H   0  0  0  0  0
   10.7806   -7.4392    1.4846 H   0  0  0  0  0
    8.7949   -6.0207    1.3154 H   0  0  0  0  0
   13.0234   -7.5456    1.1568 H   0  0  0  0  0
    1.5835    1.9944   -1.2852 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  3  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000570530

>  <PubChem CID>
1271399

>  <Formula>
C18H15BrN2O4

>  <Molecular Weight>
403.232000

>  <IUPAC Name>
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=C(C=C2)O)Br)O

>  <Isomeric SMILES>
CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C(=O)NC2=CC=C(C=C2)O)Br)O

>  <InChI Std. ID>
InChI=1S/C18H15BrN2O4/c1-2-25-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)21-13-3-5-14(22)6-4-13/h3-9,22-23H,2H2,1H3,(H,21,24)/b12-7-

>  <InChI Key>
HMRRSRJGYODNQI-GHXNOFRVSA-N

