
 CHEMBL233973

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.0318    3.5368    1.1810 C   0  0  0  0  0
    5.2650    2.2680    0.9026 C   0  0  0  0  0
    5.7824    1.1664    1.0999 O   0  0  0  0  0
    3.8617    2.3452    0.3825 C   0  0  0  0  0
    3.1218    3.5284    0.5553 C   0  0  0  0  0
    1.8237    3.6285    0.0591 C   0  0  0  0  0
    1.2550    2.5494   -0.6041 C   0  0  0  0  0
    1.9737    1.3606   -0.7575 C   0  0  0  0  0
    3.2805    1.2210   -0.2637 C   0  0  0  0  0
    4.0083    0.0128   -0.3884 N   0  0  0  0  0
    3.7208   -1.1341   -1.0862 C   0  0  0  0  0
    2.8595   -1.1881   -2.0452 N   0  0  0  0  0
    2.5650   -2.5612   -2.8336 S   0  0  0  0  0
    1.1578   -2.8834   -2.6767 O   0  0  0  0  0
    3.1501   -2.4839   -4.1576 O   0  0  0  0  0
    3.4266   -3.8541   -2.0176 C   0  0  0  0  0
    4.2680   -3.5078   -0.9745 C   0  0  0  0  0
    4.4727   -2.1752   -0.6118 N   0  0  0  0  0
    4.9534   -4.5397   -0.3217 C   0  0  0  0  0
    4.7878   -5.8738   -0.6945 C   0  0  0  0  0
    3.9236   -6.1848   -1.7462 C   0  0  0  0  0
    3.2341   -5.1800   -2.4164 C   0  0  0  0  0
    3.7096   -7.8271   -2.2146 Cl  0  0  0  0  0
    5.7845   -4.1960    0.7124 O   0  0  0  0  0
    7.0898    3.3650    0.9567 H   0  0  0  0  0
    5.9225    3.8073    2.2342 H   0  0  0  0  0
    5.7051    4.3600    0.5416 H   0  0  0  0  0
    3.5296    4.3836    1.0860 H   0  0  0  0  0
    1.2538    4.5449    0.1918 H   0  0  0  0  0
    0.2429    2.6185   -0.9971 H   0  0  0  0  0
    1.4710    0.5396   -1.2612 H   0  0  0  0  0
    4.8837    0.0352    0.1381 H   0  0  0  0  0
    4.9950   -2.0676    0.2532 H   0  0  0  0  0
    5.3177   -6.6700   -0.1804 H   0  0  0  0  0
    2.5590   -5.4142   -3.2358 H   0  0  0  0  0
    6.1952   -5.0027    1.0706 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 35  1  0  0  0
 24 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233973

>  <PubChem CID>
44432420

>  <Formula>
C15H12ClN3O4S

>  <Molecular Weight>
365.788000

>  <IUPAC Name>
1-[2-[(7-chloro-5-hydroxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)amino]phenyl]ethanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC=CC=C1NC2=NS(=O)(=O)C3=C(N2)C(=CC(=C3)Cl)O

>  <Isomeric SMILES>
CC(=O)C1=CC=CC=C1NC2=NS(=O)(=O)C3=C(N2)C(=CC(=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C15H12ClN3O4S/c1-8(20)10-4-2-3-5-11(10)17-15-18-14-12(21)6-9(16)7-13(14)24(22,23)19-15/h2-7,21H,1H3,(H2,17,18,19)

>  <InChI Key>
CBLHBDWAZBPMGA-UHFFFAOYSA-N

