
 CHEMBL217715

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.8126   -1.3243    0.6163 C   0  0  0  0  0
    2.1115   -0.0834    0.5379 O   0  0  0  0  0
    2.9069    1.0136    0.3257 C   0  0  0  0  0
    2.5749    2.2173    0.9613 C   0  0  0  0  0
    3.3481    3.3625    0.7544 C   0  0  0  0  0
    4.4783    3.3018   -0.0657 C   0  0  0  0  0
    4.8630    2.0770   -0.6460 C   0  0  0  0  0
    4.0108    0.9737   -0.5293 C   0  0  0  0  0
    6.1287    1.9883   -1.4254 C   0  0  0  0  0
    6.3932    2.9600   -2.1386 O   0  0  0  0  0
    7.0036    0.8921   -1.2929 N   0  0  0  0  0
    8.0792    0.7959   -2.2840 C   0  0  0  0  0
    9.3210    0.0832   -1.7573 C   0  0  0  0  0
    8.9640   -1.2737   -1.1695 C   0  0  0  0  0
    7.9539   -1.0838   -0.0500 C   0  0  0  0  0
    6.7181   -0.3282   -0.5267 C   0  0  0  0  0
    5.2387    4.5092   -0.2652 N   0  0  0  0  0
    6.2801    4.9473    1.0082 S   0  0  0  0  0
    5.8274    6.2014    1.5597 O   0  0  0  0  0
    6.4640    3.7936    1.8673 O   0  0  0  0  0
    7.8046    5.1871    0.1624 C   0  0  0  0  0
    8.6955    4.0960    0.0229 C   0  0  0  0  0
    9.9361    4.1874   -0.6452 C   0  0  0  0  0
   10.4070    5.3809   -1.2120 C   0  0  0  0  0
    9.5635    6.5117   -1.0886 C   0  0  0  0  0
    9.8412    7.7382   -1.5547 N   0  0  0  0  0
    8.5436    8.6942   -1.1624 S   0  0  0  0  0
    7.5641    7.5892   -0.4102 N   0  0  0  0  0
    8.2206    6.4190   -0.3904 C   0  0  0  0  0
    1.2110    2.3257    2.0148 Cl  0  0  0  0  0
    2.1608   -2.0521    1.1083 H   0  0  0  0  0
    3.7289   -1.2395    1.2129 H   0  0  0  0  0
    3.0393   -1.7031   -0.3854 H   0  0  0  0  0
    3.0719    4.3010    1.2299 H   0  0  0  0  0
    4.2077    0.0820   -1.1119 H   0  0  0  0  0
    8.3671    1.7924   -2.6351 H   0  0  0  0  0
    7.6702    0.2552   -3.1459 H   0  0  0  0  0
   10.0506   -0.0395   -2.5648 H   0  0  0  0  0
    9.7956    0.6978   -0.9821 H   0  0  0  0  0
    8.5468   -1.9241   -1.9482 H   0  0  0  0  0
    9.8623   -1.7662   -0.7817 H   0  0  0  0  0
    7.6539   -2.0587    0.3521 H   0  0  0  0  0
    8.4228   -0.5296    0.7720 H   0  0  0  0  0
    6.1319   -0.9835   -1.1819 H   0  0  0  0  0
    6.1191   -0.0868    0.3544 H   0  0  0  0  0
    5.7396    4.4871   -1.1662 H   0  0  0  0  0
    8.4128    3.1241    0.4331 H   0  0  0  0  0
   10.5530    3.2918   -0.7233 H   0  0  0  0  0
   11.3626    5.4414   -1.7192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL217715

>  <PubChem CID>
16090646

>  <Formula>
C19H19ClN4O4S2

>  <Molecular Weight>
466.955000

>  <IUPAC Name>
N-[5-chloro-4-methoxy-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C(=C1)C(=O)N2CCCCC2)NS(=O)(=O)C3=CC=CC4=NSN=C43)Cl

>  <Isomeric SMILES>
COC1=C(C=C(C(=C1)C(=O)N2CCCCC2)NS(=O)(=O)C3=CC=CC4=NSN=C43)Cl

>  <InChI Std. ID>
InChI=1S/C19H19ClN4O4S2/c1-28-16-10-12(19(25)24-8-3-2-4-9-24)15(11-13(16)20)23-30(26,27)17-7-5-6-14-18(17)22-29-21-14/h5-7,10-11,23H,2-4,8-9H2,1H3

>  <InChI Key>
ALQZPUNIYICMLO-UHFFFAOYSA-N

