
 CHEMBL2392171

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.3140    1.4642    1.8597 C   0  0  0  0  0
   -1.7782    2.6940    1.4709 C   0  0  0  0  0
   -0.8363    2.7744    0.4277 C   0  0  0  0  0
   -0.4606    1.5971   -0.2368 C   0  0  0  0  0
   -0.9981    0.3646    0.1575 C   0  0  0  0  0
   -1.9170    0.3042    1.2033 C   0  0  0  0  0
   -2.5706   -1.2130    1.6811 Cl  0  0  0  0  0
    0.6267    1.5699   -1.5803 Cl  0  0  0  0  0
   -0.3210    4.1406    0.1153 C   0  0  0  0  0
   -1.0852    5.0871    0.2684 O   0  0  0  0  0
    1.0061    4.2239   -0.2521 N   0  0  0  0  0
    1.7644    5.3885   -0.5195 C   0  0  0  0  0
    3.1212    5.2157   -0.8462 C   0  0  0  0  0
    3.9338    6.3214   -1.0928 C   0  0  0  0  0
    3.4154    7.6147   -1.0301 C   0  0  0  0  0
    2.0706    7.7861   -0.7170 C   0  0  0  0  0
    1.2455    6.6858   -0.4618 C   0  0  0  0  0
    1.3524    9.5341   -0.6282 Br  0  0  0  0  0
    5.3524    6.1017   -1.4098 C   0  0  0  0  0
    6.1219    7.0255   -1.6287 O   0  0  0  0  0
    5.8145    4.7074   -1.4470 C   0  0  0  0  0
    4.9408    3.7228   -1.1974 C   0  0  0  0  0
    3.6025    3.9275   -0.9000 O   0  0  0  0  0
    5.3773    2.3047   -1.2264 C   0  0  0  0  0
    4.6426    1.3464   -1.0572 O   0  0  0  0  0
    6.6928    2.1381   -1.4439 O   0  0  0  0  0
   -3.0377    1.4231    2.6707 H   0  0  0  0  0
   -2.0964    3.5978    1.9906 H   0  0  0  0  0
   -0.7064   -0.5491   -0.3559 H   0  0  0  0  0
    1.5201    3.3514   -0.3494 H   0  0  0  0  0
    4.0569    8.4723   -1.2219 H   0  0  0  0  0
    0.2029    6.8662   -0.2194 H   0  0  0  0  0
    6.8608    4.5504   -1.6788 H   0  0  0  0  0
    6.8175    1.1649   -1.4241 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  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 31  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 32  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 33  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 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392171

>  <PubChem CID>
71733748

>  <Formula>
C17H8BrCl2NO5

>  <Molecular Weight>
457.057000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=C(C=C1Cl)Cl)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1Cl)Cl)C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H8BrCl2NO5/c18-7-3-10-13(22)6-14(17(24)25)26-15(10)12(4-7)21-16(23)9-2-1-8(19)5-11(9)20/h1-6H,(H,21,23)(H,24,25)

>  <InChI Key>
SARVDTIHXSLJDV-UHFFFAOYSA-N

