
 CHEMBL2392169

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4466    1.9514   -0.6905 C   0  0  0  0  0
    4.6913    0.7131   -1.0735 C   0  0  0  0  0
    3.3259    0.7678   -1.3756 C   0  0  0  0  0
    2.6388   -0.3829   -1.7687 C   0  0  0  0  0
    3.3097   -1.6034   -1.8661 C   0  0  0  0  0
    4.6755   -1.6706   -1.5671 C   0  0  0  0  0
    5.3641   -0.5104   -1.1872 C   0  0  0  0  0
    5.4427   -2.9425   -1.6796 C   0  0  0  0  0
    6.6124   -2.8890   -2.0417 O   0  0  0  0  0
    4.7540   -4.0799   -1.3016 N   0  0  0  0  0
    5.2305   -5.4135   -1.3173 C   0  0  0  0  0
    4.4327   -6.3973   -0.7080 C   0  0  0  0  0
    4.8569   -7.7265   -0.6743 C   0  0  0  0  0
    6.0669   -8.1036   -1.2557 C   0  0  0  0  0
    6.8488   -7.1327   -1.8736 C   0  0  0  0  0
    6.4393   -5.7954   -1.9075 C   0  0  0  0  0
    8.4869   -7.6302   -2.6780 Br  0  0  0  0  0
    4.0086   -8.7253   -0.0062 C   0  0  0  0  0
    4.3220   -9.9053    0.0620 O   0  0  0  0  0
    2.7550   -8.2402    0.5856 C   0  0  0  0  0
    2.4521   -6.9401    0.4828 C   0  0  0  0  0
    3.2426   -5.9939   -0.1471 O   0  0  0  0  0
    1.1774   -6.4910    1.0905 C   0  0  0  0  0
    0.3696   -7.1807    1.6850 O   0  0  0  0  0
    0.9769   -5.1717    0.9152 O   0  0  0  0  0
    4.7681    2.7443   -0.3592 H   0  0  0  0  0
    6.0205    2.3199   -1.5464 H   0  0  0  0  0
    6.1325    1.7416    0.1370 H   0  0  0  0  0
    2.7889    1.7128   -1.3170 H   0  0  0  0  0
    1.5814   -0.3222   -2.0146 H   0  0  0  0  0
    2.7647   -2.4777   -2.2097 H   0  0  0  0  0
    6.4325   -0.5642   -0.9801 H   0  0  0  0  0
    3.8478   -3.9531   -0.8620 H   0  0  0  0  0
    6.3905   -9.1423   -1.2246 H   0  0  0  0  0
    7.0759   -5.0713   -2.4066 H   0  0  0  0  0
    2.1283   -8.9706    1.0832 H   0  0  0  0  0
    0.1193   -5.0030    1.3602 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 22  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392169

>  <PubChem CID>
71733746

>  <Formula>
C18H12BrNO5

>  <Molecular Weight>
402.200000

>  <IUPAC Name>
6-bromo-8-[(3-methylbenzoyl)amino]-4-oxochromene-2-carboxylic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H12BrNO5/c1-9-3-2-4-10(5-9)17(22)20-13-7-11(19)6-12-14(21)8-15(18(23)24)25-16(12)13/h2-8H,1H3,(H,20,22)(H,23,24)

>  <InChI Key>
HYOYGHFAOWWJNT-UHFFFAOYSA-N

