
 CHEMBL437908

 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.2537   -4.0463   -2.7743 C   0  0  0  0  0
   -1.9810   -4.7886   -2.3755 C   0  0  0  0  0
   -1.1441   -3.9718   -1.3943 C   0  0  0  0  0
   -1.9343   -3.5327   -0.2395 N   0  0  0  0  0
   -3.1696   -2.8269   -0.5764 C   0  0  0  0  0
   -4.0392   -3.6336   -1.5342 C   0  0  0  0  0
   -1.3047   -3.1242    0.9426 C   0  0  0  0  0
   -1.6849   -2.1597    1.6089 O   0  0  0  0  0
   -0.1609   -3.9035    1.4832 C   0  0  0  0  0
    0.8643   -3.2586    2.2039 C   0  0  0  0  0
    1.8974   -4.0164    2.7671 C   0  0  0  0  0
    1.8966   -5.4037    2.6378 C   0  0  0  0  0
    0.8641   -6.0518    1.9628 C   0  0  0  0  0
   -0.1719   -5.3046    1.3988 C   0  0  0  0  0
    3.1669   -6.3286    3.3387 Cl  0  0  0  0  0
    0.8935   -1.8223    2.3765 N   0  0  0  0  0
    2.0282   -1.0137    1.3993 S   0  0  0  0  0
    3.3410   -1.5681    1.6679 O   0  0  0  0  0
    1.5202   -0.9671    0.0471 O   0  0  0  0  0
    2.0048    0.5981    2.0977 C   0  0  0  0  0
    3.0547    1.0298    2.9418 C   0  0  0  0  0
    3.0933    2.3147    3.5314 C   0  0  0  0  0
    2.0954    3.2805    3.3201 C   0  0  0  0  0
    1.0203    2.8987    2.4814 C   0  0  0  0  0
   -0.0261    3.6731    2.1578 N   0  0  0  0  0
   -1.0004    2.7598    1.1728 S   0  0  0  0  0
   -0.1458    1.3394    1.1249 N   0  0  0  0  0
    0.9639    1.5211    1.8571 C   0  0  0  0  0
   -2.9942   -3.1555   -3.3592 H   0  0  0  0  0
   -3.8741   -4.6837   -3.4141 H   0  0  0  0  0
   -1.3897   -5.0174   -3.2687 H   0  0  0  0  0
   -2.2539   -5.7457   -1.9135 H   0  0  0  0  0
   -0.2710   -4.5505   -1.0863 H   0  0  0  0  0
   -0.7586   -3.0679   -1.8813 H   0  0  0  0  0
   -3.7379   -2.6199    0.3384 H   0  0  0  0  0
   -2.8948   -1.8612   -1.0182 H   0  0  0  0  0
   -4.4041   -4.5341   -1.0241 H   0  0  0  0  0
   -4.9184   -3.0479   -1.8241 H   0  0  0  0  0
    2.6976   -3.5256    3.3157 H   0  0  0  0  0
    0.8539   -7.1362    1.8851 H   0  0  0  0  0
   -0.9933   -5.8221    0.9075 H   0  0  0  0  0
   -0.0449   -1.4284    2.1790 H   0  0  0  0  0
    3.8766    0.3452    3.1632 H   0  0  0  0  0
    3.9353    2.5670    4.1779 H   0  0  0  0  0
    2.1379    4.2635    3.7746 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL437908

>  <PubChem CID>
11453391

>  <Formula>
C18H17ClN4O3S2

>  <Molecular Weight>
436.929000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCN(CC1)C(=O)C2=C(C=C(C=C2)Cl)NS(=O)(=O)C3=CC=CC4=NSN=C43

>  <Isomeric SMILES>
C1CCN(CC1)C(=O)C2=C(C=C(C=C2)Cl)NS(=O)(=O)C3=CC=CC4=NSN=C43

>  <InChI Std. ID>
InChI=1S/C18H17ClN4O3S2/c19-12-7-8-13(18(24)23-9-2-1-3-10-23)15(11-12)22-28(25,26)16-6-4-5-14-17(16)21-27-20-14/h4-8,11,22H,1-3,9-10H2

>  <InChI Key>
CODNVKZNSSLHQO-UHFFFAOYSA-N

