
 CHEMBL3561230

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.0067    1.9446   -3.1391 C   0  0  0  0  0
    4.7880    1.1360   -1.9878 O   0  0  0  0  0
    4.0607    1.6956   -0.9734 C   0  0  0  0  0
    3.4971    2.9700   -0.9862 C   0  0  0  0  0
    2.7791    3.4181    0.1281 C   0  0  0  0  0
    2.6209    2.6121    1.2584 C   0  0  0  0  0
    3.1809    1.3368    1.2665 C   0  0  0  0  0
    3.8952    0.8833    0.1538 C   0  0  0  0  0
    2.0564    5.0399    0.1105 S   0  0  0  0  0
    2.5252    5.7297    1.2905 O   0  0  0  0  0
    2.2439    5.6026   -1.2110 O   0  0  0  0  0
    0.3970    4.7130    0.3040 N   0  0  0  0  0
   -0.4382    5.8838    0.7204 C   0  0  0  0  0
   -0.7734    6.8069   -0.4573 C   0  0  0  0  0
   -1.3252    6.0912   -1.6137 N   0  0  0  0  0
   -0.6387    4.8449   -1.9849 C   0  0  0  0  0
   -0.2787    3.9570   -0.7879 C   0  0  0  0  0
   -2.1291    6.8158   -2.4898 C   0  0  0  0  0
   -2.7439    7.8317   -2.1771 O   0  0  0  0  0
   -2.1665    6.3064   -3.8844 C   0  0  0  0  0
   -3.2288    6.4521   -4.6890 C   0  0  0  0  0
   -3.2409    5.9311   -6.0670 C   0  0  0  0  0
   -4.4557    5.5223   -6.6358 C   0  0  0  0  0
   -4.4959    5.0233   -7.9421 C   0  0  0  0  0
   -3.3239    4.9381   -8.6835 C   0  0  0  0  0
   -2.1119    5.3473   -8.1474 C   0  0  0  0  0
   -2.0727    5.8518   -6.8463 C   0  0  0  0  0
   -3.3634    4.4610   -9.9341 F   0  0  0  0  0
    5.6410    1.3830   -3.8310 H   0  0  0  0  0
    5.5343    2.8694   -2.8817 H   0  0  0  0  0
    4.0614    2.1583   -3.6493 H   0  0  0  0  0
    3.6079    3.6282   -1.8412 H   0  0  0  0  0
    2.0703    2.9734    2.1241 H   0  0  0  0  0
    3.0698    0.6953    2.1375 H   0  0  0  0  0
    4.3350   -0.1121    0.1673 H   0  0  0  0  0
    0.0577    6.4432    1.5203 H   0  0  0  0  0
   -1.3654    5.4883    1.1539 H   0  0  0  0  0
   -1.4710    7.5829   -0.1243 H   0  0  0  0  0
    0.1302    7.3200   -0.8075 H   0  0  0  0  0
   -1.2826    4.2600   -2.6508 H   0  0  0  0  0
    0.2521    5.1217   -2.5571 H   0  0  0  0  0
   -1.1961    3.5248   -0.3680 H   0  0  0  0  0
    0.3302    3.1095   -1.1168 H   0  0  0  0  0
   -1.2637    5.8290   -4.2375 H   0  0  0  0  0
   -4.1330    6.9373   -4.3272 H   0  0  0  0  0
   -5.3806    5.5786   -6.0658 H   0  0  0  0  0
   -5.4332    4.7020   -8.3848 H   0  0  0  0  0
   -1.2070    5.2802   -8.7427 H   0  0  0  0  0
   -1.1149    6.1891   -6.4577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  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 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561230

>  <PubChem CID>
71295910

>  <Formula>
C20H21FN2O4S

>  <Molecular Weight>
404.456000

>  <IUPAC Name>
(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
COC1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H21FN2O4S/c1-27-18-3-2-4-19(15-18)28(25,26)23-13-11-22(12-14-23)20(24)10-7-16-5-8-17(21)9-6-16/h2-10,15H,11-14H2,1H3/b10-7+

>  <InChI Key>
VFTTWEJHSWQPHJ-JXMROGBWSA-N

