
 CHEMBL2057492

 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.1664    0.2099    2.5215 C   0  0  0  0  0
   -2.8946   -1.0527    1.6759 C   0  0  0  0  0
   -1.7440   -0.8517    0.7819 N   0  0  0  0  0
   -0.5272   -0.3688    1.4565 C   0  0  0  0  0
   -0.8171    0.8871    2.3045 C   0  0  0  0  0
   -1.9464    0.6383    3.2434 N   0  0  0  0  0
   -1.6352    0.0820    4.4902 C   0  0  0  0  0
   -2.3946   -0.9265    5.0951 C   0  0  0  0  0
   -2.0249   -1.4289    6.3376 C   0  0  0  0  0
   -0.9634   -0.9946    7.0394 N   0  0  0  0  0
   -0.2567    0.0023    6.4773 C   0  0  0  0  0
   -0.5532    0.5611    5.2402 C   0  0  0  0  0
   -1.7200   -1.1193   -0.5836 C   0  0  0  0  0
   -0.6877   -0.9417   -1.2422 O   0  0  0  0  0
   -3.0149   -1.6326   -1.2354 C   0  0  0  0  0
   -4.1335   -0.6039   -1.4989 C   0  0  0  0  0
   -4.3349   -1.1403   -2.8765 N   0  0  0  0  0
   -3.0066   -1.8238   -2.7674 C   0  0  0  0  0
   -5.7686   -1.9134   -3.3567 S   0  0  0  0  0
   -5.8527   -3.1486   -2.6058 O   0  0  0  0  0
   -6.8372   -0.9392   -3.3392 O   0  0  0  0  0
   -5.4164   -2.3000   -5.0480 C   0  0  0  0  0
   -5.4551   -3.6271   -5.4894 C   0  0  0  0  0
   -5.1471   -3.9172   -6.8197 C   0  0  0  0  0
   -4.8018   -2.8853   -7.6940 C   0  0  0  0  0
   -4.7716   -1.5704   -7.2363 C   0  0  0  0  0
   -5.0788   -1.2620   -5.9190 C   0  0  0  0  0
   -4.4344   -0.5877   -8.0811 F   0  0  0  0  0
   -3.4568    1.0243    1.8440 H   0  0  0  0  0
   -4.0207    0.0695    3.1919 H   0  0  0  0  0
   -3.7949   -1.3179    1.1213 H   0  0  0  0  0
   -2.6459   -1.9058    2.3171 H   0  0  0  0  0
   -0.1708   -1.1853    2.0959 H   0  0  0  0  0
    0.2641   -0.1451    0.7346 H   0  0  0  0  0
    0.0986    1.2207    2.8001 H   0  0  0  0  0
   -1.1130    1.7056    1.6352 H   0  0  0  0  0
   -3.2710   -1.3566    4.6287 H   0  0  0  0  0
   -2.5998   -2.2206    6.8097 H   0  0  0  0  0
    0.5806    0.3665    7.0655 H   0  0  0  0  0
    0.0521    1.3923    4.8981 H   0  0  0  0  0
   -3.3825   -2.5434   -0.7415 H   0  0  0  0  0
   -3.8150    0.4435   -1.5180 H   0  0  0  0  0
   -5.0139   -0.6999   -0.8568 H   0  0  0  0  0
   -3.0103   -2.8642   -3.1042 H   0  0  0  0  0
   -2.2397   -1.2706   -3.3196 H   0  0  0  0  0
   -5.7219   -4.4338   -4.8094 H   0  0  0  0  0
   -5.1749   -4.9449   -7.1748 H   0  0  0  0  0
   -4.5567   -3.0963   -8.7306 H   0  0  0  0  0
   -5.0476   -0.2295   -5.5838 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 13  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057492

>  <PubChem CID>
62707585

>  <Formula>
C19H21FN4O3S

>  <Molecular Weight>
404.460000

>  <IUPAC Name>
[1-(3-fluorophenyl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)C3CN(C3)S(=O)(=O)C4=CC=CC(=C4)F

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)C3CN(C3)S(=O)(=O)C4=CC=CC(=C4)F

>  <InChI Std. ID>
InChI=1S/C19H21FN4O3S/c20-16-2-1-3-18(12-16)28(26,27)24-13-15(14-24)19(25)23-10-8-22(9-11-23)17-4-6-21-7-5-17/h1-7,12,15H,8-11,13-14H2

>  <InChI Key>
AEFRRLXAXLOWAY-UHFFFAOYSA-N

