
 CHEMBL2392170

 34 36  0  0  0  0  0  0  0  0999 V2000
   -5.1109   -2.6798    0.8041 C   0  0  0  0  0
   -4.0201   -3.3801    1.3253 C   0  0  0  0  0
   -3.0294   -2.6928    2.0217 C   0  0  0  0  0
   -3.1245   -1.3135    2.2067 C   0  0  0  0  0
   -4.2171   -0.6092    1.6865 C   0  0  0  0  0
   -5.2117   -1.2893    0.9700 C   0  0  0  0  0
   -6.4105   -0.6040    0.4000 C   0  0  0  0  0
   -7.4367   -1.2606    0.2664 O   0  0  0  0  0
   -6.2401    0.7211    0.0413 N   0  0  0  0  0
   -7.2117    1.5932   -0.5127 C   0  0  0  0  0
   -6.8122    2.9072   -0.8171 C   0  0  0  0  0
   -7.7247    3.8160   -1.3540 C   0  0  0  0  0
   -9.0422    3.4375   -1.6108 C   0  0  0  0  0
   -9.4359    2.1357   -1.3210 C   0  0  0  0  0
   -8.5344    1.2181   -0.7714 C   0  0  0  0  0
  -11.2134    1.5993   -1.6827 Br  0  0  0  0  0
   -7.2738    5.1820   -1.6532 C   0  0  0  0  0
   -8.0313    6.0399   -2.0833 O   0  0  0  0  0
   -5.8541    5.4764   -1.4203 C   0  0  0  0  0
   -5.0646    4.5195   -0.9136 C   0  0  0  0  0
   -5.5025    3.2495   -0.5675 O   0  0  0  0  0
   -3.6236    4.7825   -0.6836 C   0  0  0  0  0
   -2.8529    3.9998   -0.1508 O   0  0  0  0  0
   -3.2000    5.9735   -1.1375 O   0  0  0  0  0
   -1.6864   -3.5519    2.6671 Cl  0  0  0  0  0
   -5.8871   -3.2240    0.2675 H   0  0  0  0  0
   -3.9557   -4.4566    1.1880 H   0  0  0  0  0
   -2.3564   -0.7827    2.7645 H   0  0  0  0  0
   -4.2825    0.4576    1.8805 H   0  0  0  0  0
   -5.3136    1.1238    0.1301 H   0  0  0  0  0
   -9.7451    4.1508   -2.0358 H   0  0  0  0  0
   -8.8891    0.2142   -0.5598 H   0  0  0  0  0
   -5.5166    6.4717   -1.6814 H   0  0  0  0  0
   -2.2403    5.9851   -0.9355 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 32  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392170

>  <PubChem CID>
71733747

>  <Formula>
C17H9BrClNO5

>  <Molecular Weight>
422.615000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=C2)Br)C(=O)C=C(O3)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C17H9BrClNO5/c18-9-5-11-13(21)7-14(17(23)24)25-15(11)12(6-9)20-16(22)8-1-3-10(19)4-2-8/h1-7H,(H,20,22)(H,23,24)

>  <InChI Key>
MNBKFBNIOCSONB-UHFFFAOYSA-N

