
 CHEMBL2392178

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.3031    4.3178   -3.1867 C   0  0  0  0  0
    4.1753    5.2302   -2.4891 O   0  0  0  0  0
    5.1785    4.3930   -2.1150 C   0  0  0  0  0
    4.9581    3.0959   -2.5169 C   0  0  0  0  0
    3.7878    2.9574   -3.1969 O   0  0  0  0  0
    5.8546    2.0808   -2.2499 C   0  0  0  0  0
    7.0151    2.4115   -1.5345 C   0  0  0  0  0
    7.2416    3.7497   -1.1345 C   0  0  0  0  0
    6.3124    4.7544   -1.4228 C   0  0  0  0  0
    8.0635    1.3993   -1.2072 C   0  0  0  0  0
    9.2174    1.7870   -1.0693 O   0  0  0  0  0
    7.6186    0.0988   -1.0576 N   0  0  0  0  0
    8.3986   -1.0538   -0.7910 C   0  0  0  0  0
    7.7193   -2.2758   -0.6371 C   0  0  0  0  0
    8.4278   -3.4503   -0.3801 C   0  0  0  0  0
    9.8184   -3.4340   -0.2720 C   0  0  0  0  0
   10.4912   -2.2259   -0.4242 C   0  0  0  0  0
    9.7929   -1.0417   -0.6834 C   0  0  0  0  0
   12.3767   -2.1873   -0.2784 Br  0  0  0  0  0
    7.6845   -4.7093   -0.2238 C   0  0  0  0  0
    8.2453   -5.7754   -0.0141 O   0  0  0  0  0
    6.2220   -4.6325   -0.3317 C   0  0  0  0  0
    5.6540   -3.4464   -0.5845 C   0  0  0  0  0
    6.3473   -2.2599   -0.7530 O   0  0  0  0  0
    4.1770   -3.4137   -0.6971 C   0  0  0  0  0
    3.4102   -4.3416   -0.5143 O   0  0  0  0  0
    3.7300   -2.1939   -1.0496 O   0  0  0  0  0
    2.3191    4.3356   -2.7046 H   0  0  0  0  0
    3.1941    4.6588   -4.2228 H   0  0  0  0  0
    5.6569    1.0828   -2.6214 H   0  0  0  0  0
    8.1534    4.0077   -0.5969 H   0  0  0  0  0
    6.4824    5.7817   -1.1199 H   0  0  0  0  0
    6.6186   -0.0687   -1.0877 H   0  0  0  0  0
   10.3634   -4.3541   -0.0718 H   0  0  0  0  0
   10.3602   -0.1235   -0.7986 H   0  0  0  0  0
    5.6675   -5.5549   -0.2049 H   0  0  0  0  0
    2.7571   -2.3048   -1.0989 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 35  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392178

>  <PubChem CID>
71733847

>  <Formula>
C18H10BrNO7

>  <Molecular Weight>
432.182000

>  <IUPAC Name>
8-(1,3-benzodioxole-5-carbonylamino)-6-bromo-4-oxochromene-2-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)C(=O)NC3=C4C(=CC(=C3)Br)C(=O)C=C(O4)C(=O)O

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)C(=O)NC3=C4C(=CC(=C3)Br)C(=O)C=C(O4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H10BrNO7/c19-9-4-10-12(21)6-15(18(23)24)27-16(10)11(5-9)20-17(22)8-1-2-13-14(3-8)26-7-25-13/h1-6H,7H2,(H,20,22)(H,23,24)

>  <InChI Key>
FUKFLDCZGWCNGA-UHFFFAOYSA-N

