
 CHEMBL393047

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.4431   -0.4833    1.0474 C   0  0  0  0  0
   -0.8197    0.8360    0.8146 C   0  0  0  0  0
    0.1520    1.7899    0.5259 C   0  0  0  0  0
    1.4978    1.4139    0.4620 C   0  0  0  0  0
    1.9021    0.0779    0.6701 C   0  0  0  0  0
    0.9044   -0.8554    0.9825 C   0  0  0  0  0
    3.2753   -0.2637    0.6082 N   0  0  0  0  0
    3.8322   -1.4816    0.2836 C   0  0  0  0  0
    3.1466   -2.5203   -0.0540 N   0  0  0  0  0
    3.8599   -3.9072   -0.4592 S   0  0  0  0  0
    3.4912   -4.9177    0.5142 O   0  0  0  0  0
    3.6524   -4.1445   -1.8745 O   0  0  0  0  0
    5.5945   -3.7045   -0.2758 C   0  0  0  0  0
    6.0593   -2.4716    0.1473 C   0  0  0  0  0
    5.1961   -1.3943    0.3504 N   0  0  0  0  0
    7.4431   -2.3090    0.2861 C   0  0  0  0  0
    8.3290   -3.3545    0.0276 C   0  0  0  0  0
    7.8227   -4.5874   -0.3873 C   0  0  0  0  0
    6.4532   -4.7752   -0.5421 C   0  0  0  0  0
    8.9044   -5.8837   -0.7133 Cl  0  0  0  0  0
    7.9012   -1.0822    0.6926 O   0  0  0  0  0
    2.7765    2.7684    0.0667 Br  0  0  0  0  0
   -1.1963   -1.2319    1.2826 H   0  0  0  0  0
   -1.8680    1.1199    0.8625 H   0  0  0  0  0
   -0.1468    2.8200    0.3508 H   0  0  0  0  0
    1.1550   -1.8920    1.1934 H   0  0  0  0  0
    3.8408    0.5433    0.3680 H   0  0  0  0  0
    5.6299   -0.6183    0.8407 H   0  0  0  0  0
    9.4007   -3.2236    0.1408 H   0  0  0  0  0
    6.0520   -5.7325   -0.8677 H   0  0  0  0  0
    8.8743   -1.1038    0.7243 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 30  1  0  0  0
 21 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL393047

>  <PubChem CID>
44432386

>  <Formula>
C13H9BrClN3O3S

>  <Molecular Weight>
402.647000

>  <IUPAC Name>
3-(2-bromoanilino)-7-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-5-ol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C(=C1)NC2=NS(=O)(=O)C3=C(N2)C(=CC(=C3)Cl)O)Br

>  <Isomeric SMILES>
C1=CC=C(C(=C1)NC2=NS(=O)(=O)C3=C(N2)C(=CC(=C3)Cl)O)Br

>  <InChI Std. ID>
InChI=1S/C13H9BrClN3O3S/c14-8-3-1-2-4-9(8)16-13-17-12-10(19)5-7(15)6-11(12)22(20,21)18-13/h1-6,19H,(H2,16,17,18)

>  <InChI Key>
GPAMUYHZZSXOLG-UHFFFAOYSA-N

