
 CHEMBL2207090

 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.8454    0.5758   -0.2084 C   0  0  0  0  0
   -3.8519    0.9501    0.6822 C   0  0  0  0  0
   -4.2379    0.0782    1.6974 C   0  0  0  0  0
   -3.6464   -1.1707    1.8383 C   0  0  0  0  0
   -2.6459   -1.5425    0.9398 C   0  0  0  0  0
   -2.2330   -0.6714   -0.0775 C   0  0  0  0  0
   -1.8833   -3.1351    1.0710 S   0  0  0  0  0
   -0.4531   -2.9251    1.1110 O   0  0  0  0  0
   -2.5539   -3.9051    2.0972 O   0  0  0  0  0
   -2.2088   -3.8422   -0.4199 N   0  0  0  0  0
   -3.4811   -4.4242   -0.6644 C   0  0  0  0  0
   -3.7169   -5.7901   -0.4376 C   0  0  0  0  0
   -4.9932   -6.3081   -0.7289 C   0  0  0  0  0
   -6.0097   -5.4821   -1.2106 C   0  0  0  0  0
   -5.7607   -4.1287   -1.4079 C   0  0  0  0  0
   -4.5026   -3.5963   -1.1391 C   0  0  0  0  0
   -7.0104   -3.1061   -2.0008 Cl  0  0  0  0  0
   -2.6536   -6.7324    0.0766 C   0  0  0  0  0
   -1.7805   -7.2027   -0.9844 N   0  0  0  0  0
   -0.4206   -7.1101   -1.0539 C   0  0  0  0  0
   -0.1067   -7.7706   -2.2174 C   0  0  0  0  0
   -1.2499   -8.2342   -2.8019 N   0  0  0  0  0
   -2.2725   -7.8965   -2.0282 N   0  0  0  0  0
   -5.1989    0.4514    2.5520 F   0  0  0  0  0
   -2.5386    1.2556   -1.0001 H   0  0  0  0  0
   -4.3372    1.9179    0.5946 H   0  0  0  0  0
   -3.9711   -1.8277    2.6397 H   0  0  0  0  0
   -1.4437   -0.9608   -0.7681 H   0  0  0  0  0
   -1.3883   -4.1918   -0.9134 H   0  0  0  0  0
   -5.1992   -7.3697   -0.5958 H   0  0  0  0  0
   -6.9861   -5.9037   -1.4361 H   0  0  0  0  0
   -4.3202   -2.5419   -1.3228 H   0  0  0  0  0
   -3.0993   -7.6209    0.5392 H   0  0  0  0  0
   -2.0346   -6.2558    0.8429 H   0  0  0  0  0
    0.1816   -6.6255   -0.2997 H   0  0  0  0  0
    0.8641   -7.9464   -2.6581 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207090

>  <PubChem CID>
71454247

>  <Formula>
C15H12ClFN4O2S

>  <Molecular Weight>
366.795000

>  <IUPAC Name>
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-fluorobenzenesulfonamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)S(=O)(=O)NC2=C(C=CC(=C2)Cl)CN3C=CN=N3)F

>  <Isomeric SMILES>
C1=CC(=CC(=C1)S(=O)(=O)NC2=C(C=CC(=C2)Cl)CN3C=CN=N3)F

>  <InChI Std. ID>
InChI=1S/C15H12ClFN4O2S/c16-12-5-4-11(10-21-7-6-18-20-21)15(8-12)19-24(22,23)14-3-1-2-13(17)9-14/h1-9,19H,10H2

>  <InChI Key>
BCZPRYJTVRIOOL-UHFFFAOYSA-N

