
 CHEMBL3086532

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.6490    4.8513    0.2373 C   0  0  0  0  0
    4.2281    3.5513    0.9011 C   0  0  0  0  0
    3.6495    2.6097   -0.0307 N   0  0  0  0  0
    2.3258    2.3658   -0.3124 C   0  0  0  0  0
    2.2616    1.3941   -1.2077 N   0  0  0  0  0
    3.5424    1.0305   -1.5468 N   0  0  0  0  0
    4.3631    1.7717   -0.8417 C   0  0  0  0  0
    5.6918    1.7649   -0.8840 O   0  0  0  0  0
    6.2351    1.0171   -1.9665 C   0  0  0  0  0
    1.1535    3.1050    0.2681 C   0  0  0  0  0
    0.7851    4.2727   -0.6406 C   0  0  0  0  0
    0.0450    2.1491    0.3834 N   0  0  0  0  0
   -1.3745    2.5646    1.1453 S   0  0  0  0  0
   -1.9789    1.3385    1.6120 O   0  0  0  0  0
   -1.1007    3.6738    2.0315 O   0  0  0  0  0
   -2.3721    3.1459   -0.2050 C   0  0  0  0  0
   -2.8290    4.4678   -0.2232 C   0  0  0  0  0
   -3.5911    4.9053   -1.3065 C   0  0  0  0  0
   -3.9004    4.0265   -2.3460 C   0  0  0  0  0
   -3.4567    2.7063   -2.3179 C   0  0  0  0  0
   -2.6882    2.2594   -1.2424 C   0  0  0  0  0
   -4.6301    4.4366   -3.3938 F   0  0  0  0  0
   -4.1334    6.5386   -1.3502 Cl  0  0  0  0  0
    5.1180    5.5161    0.9690 H   0  0  0  0  0
    3.7904    5.3745   -0.1927 H   0  0  0  0  0
    5.3669    4.6728   -0.5702 H   0  0  0  0  0
    3.5087    3.7440    1.7014 H   0  0  0  0  0
    5.0947    3.0670    1.3660 H   0  0  0  0  0
    5.9181   -0.0305   -1.9294 H   0  0  0  0  0
    7.3256    1.0460   -1.8830 H   0  0  0  0  0
    5.9555    1.4706   -2.9238 H   0  0  0  0  0
    1.4100    3.4638    1.2693 H   0  0  0  0  0
    0.3641    3.9264   -1.5916 H   0  0  0  0  0
    1.6570    4.8910   -0.8744 H   0  0  0  0  0
    0.0500    4.9276   -0.1648 H   0  0  0  0  0
    0.2891    1.1580    0.4255 H   0  0  0  0  0
   -2.5885    5.1508    0.5875 H   0  0  0  0  0
   -3.7105    2.0370   -3.1349 H   0  0  0  0  0
   -2.3375    1.2289   -1.2175 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3086532

>  <PubChem CID>
57699087

>  <Formula>
C13H16ClFN4O3S

>  <Molecular Weight>
362.804000

>  <IUPAC Name>
3-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzenesulfonamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1C(=NN=C1OC)C(C)NS(=O)(=O)C2=CC(=C(C=C2)F)Cl

>  <Isomeric SMILES>
CCN1C(=NN=C1OC)[C@@H](C)NS(=O)(=O)C2=CC(=C(C=C2)F)Cl

>  <InChI Std. ID>
InChI=1S/C13H16ClFN4O3S/c1-4-19-12(16-17-13(19)22-3)8(2)18-23(20,21)9-5-6-11(15)10(14)7-9/h5-8,18H,4H2,1-3H3/t8-/m1/s1

>  <InChI Key>
CZEKSFTXHJDYSF-MRVPVSSYSA-N

