
 CHEMBL2392176

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.2335   -0.4110   -1.6368 C   0  0  0  0  0
    2.6234   -0.4638   -1.3208 O   0  0  0  0  0
    3.2602    0.7217   -1.0546 C   0  0  0  0  0
    2.6228    1.9729   -1.1224 C   0  0  0  0  0
    3.3174    3.1538   -0.8433 C   0  0  0  0  0
    4.6596    3.1051   -0.4951 C   0  0  0  0  0
    5.3048    1.8725   -0.4211 C   0  0  0  0  0
    4.6222    0.6687   -0.6956 C   0  0  0  0  0
    5.4356   -0.5896   -0.5637 C   0  0  0  0  0
    6.5590   -0.4957   -0.0748 O   0  0  0  0  0
    4.8821   -1.7653   -1.0374 N   0  0  0  0  0
    5.4776   -3.0520   -1.0522 C   0  0  0  0  0
    4.8319   -4.0833   -1.7587 C   0  0  0  0  0
    5.4183   -5.3494   -1.8386 C   0  0  0  0  0
    6.6285   -5.6255   -1.2009 C   0  0  0  0  0
    7.2496   -4.6168   -0.4773 C   0  0  0  0  0
    6.6854   -3.3407   -0.4026 C   0  0  0  0  0
    8.8795   -4.9757    0.4130 Br  0  0  0  0  0
    4.7513   -6.3972   -2.6219 C   0  0  0  0  0
    5.2212   -7.5194   -2.7491 O   0  0  0  0  0
    3.4780   -6.0368   -3.2568 C   0  0  0  0  0
    2.9988   -4.7961   -3.1020 C   0  0  0  0  0
    3.6314   -3.7986   -2.3718 O   0  0  0  0  0
    1.7047   -4.4243   -3.7273 C   0  0  0  0  0
    1.1343   -3.3572   -3.5790 O   0  0  0  0  0
    1.1778   -5.3832   -4.5101 O   0  0  0  0  0
    0.8836   -1.4363   -1.7787 H   0  0  0  0  0
    1.0640    0.1345   -2.5710 H   0  0  0  0  0
    0.6564    0.0211   -0.8125 H   0  0  0  0  0
    1.5754    2.0702   -1.3906 H   0  0  0  0  0
    2.8064    4.1123   -0.8988 H   0  0  0  0  0
    5.2070    4.0193   -0.2786 H   0  0  0  0  0
    6.3588    1.8537   -0.1448 H   0  0  0  0  0
    3.9636   -1.6893   -1.4732 H   0  0  0  0  0
    7.0734   -6.6154   -1.2713 H   0  0  0  0  0
    7.2056   -2.5877    0.1809 H   0  0  0  0  0
    2.9890   -6.8172   -3.8269 H   0  0  0  0  0
    0.3477   -4.9889   -4.8512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  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  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  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>
CHEMBL2392176

>  <PubChem CID>
71733845

>  <Formula>
C18H12BrNO6

>  <Molecular Weight>
418.199000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H12BrNO6/c1-25-14-5-3-2-4-10(14)17(22)20-12-7-9(19)6-11-13(21)8-15(18(23)24)26-16(11)12/h2-8H,1H3,(H,20,22)(H,23,24)

>  <InChI Key>
NFUILGBRJQDWLM-UHFFFAOYSA-N

