
 CHEMBL2392179

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.4251    0.1745   -4.3236 C   0  0  0  0  0
    4.1361    0.3016   -3.0963 O   0  0  0  0  0
    4.3246    1.5772   -2.6432 C   0  0  0  0  0
    5.3876    1.7356   -1.7541 C   0  0  0  0  0
    5.7083    2.9954   -1.2353 C   0  0  0  0  0
    4.9594    4.1202   -1.6107 C   0  0  0  0  0
    3.8555    3.9409   -2.4610 C   0  0  0  0  0
    3.5388    2.6784   -2.9746 C   0  0  0  0  0
    5.2548    5.5248   -1.1941 C   0  0  0  0  0
    4.3178    6.3064   -1.0642 O   0  0  0  0  0
    6.5902    5.8362   -1.0580 N   0  0  0  0  0
    7.1816    7.0749   -0.7269 C   0  0  0  0  0
    8.5814    7.0934   -0.5943 C   0  0  0  0  0
    9.2463    8.2745   -0.2734 C   0  0  0  0  0
    8.5346    9.4575   -0.0813 C   0  0  0  0  0
    7.1471    9.4391   -0.2064 C   0  0  0  0  0
    6.4669    8.2570   -0.5266 C   0  0  0  0  0
    6.1690   11.0345    0.0668 Br  0  0  0  0  0
   10.7098    8.2433   -0.1260 C   0  0  0  0  0
   11.3634    9.2525    0.0999 O   0  0  0  0  0
   11.3606    6.9308   -0.2493 C   0  0  0  0  0
   10.6116    5.8661   -0.5609 C   0  0  0  0  0
    9.2478    5.9050   -0.7878 O   0  0  0  0  0
   11.2965    4.5569   -0.6746 C   0  0  0  0  0
   12.4557    4.3153   -0.3907 O   0  0  0  0  0
   10.4773    3.6044   -1.1527 O   0  0  0  0  0
    7.0260    3.0512   -0.1163 Cl  0  0  0  0  0
    3.5361   -0.8595   -4.6668 H   0  0  0  0  0
    3.8416    0.8281   -5.0971 H   0  0  0  0  0
    2.3580    0.3662   -4.1773 H   0  0  0  0  0
    5.9741    0.8623   -1.4746 H   0  0  0  0  0
    3.2377    4.7948   -2.7393 H   0  0  0  0  0
    2.6728    2.5875   -3.6231 H   0  0  0  0  0
    7.2565    5.0750   -1.1748 H   0  0  0  0  0
    9.0590   10.3770    0.1703 H   0  0  0  0  0
    5.3842    8.2828   -0.6150 H   0  0  0  0  0
   12.4312    6.8891   -0.0811 H   0  0  0  0  0
   11.0317    2.7964   -1.1705 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 36  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392179

>  <PubChem CID>
71733848

>  <Formula>
C18H11BrClNO6

>  <Molecular Weight>
452.641000

>  <IUPAC Name>
6-bromo-8-[(2-chloro-4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O)Cl

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C18H11BrClNO6/c1-26-9-2-3-10(12(20)6-9)17(23)21-13-5-8(19)4-11-14(22)7-15(18(24)25)27-16(11)13/h2-7H,1H3,(H,21,23)(H,24,25)

>  <InChI Key>
OHKLHXMRSPNFAH-UHFFFAOYSA-N

