
 CHEMBL3560431

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.4619    1.1438   -1.7773 C   0  0  0  0  0
   -0.6734    1.0066   -0.7512 C   0  0  0  0  0
   -0.9545   -0.4373   -0.4331 N   0  0  0  0  0
    0.2726   -1.2322   -0.1122 C   0  0  0  0  0
    1.3382   -1.0471   -1.2051 C   0  0  0  0  0
    1.6387    0.3828   -1.3608 N   0  0  0  0  0
    2.5442    1.0141   -0.5100 C   0  0  0  0  0
    2.3894    2.1420   -0.0572 O   0  0  0  0  0
    3.7391    0.2017   -0.1788 C   0  0  0  0  0
    4.2872    0.2288    1.0441 C   0  0  0  0  0
    5.4133   -0.6409    1.4139 C   0  0  0  0  0
    6.3980   -0.1674    2.2922 C   0  0  0  0  0
    7.4648   -0.9899    2.6688 C   0  0  0  0  0
    7.5401   -2.2882    2.1789 C   0  0  0  0  0
    6.5644   -2.7858    1.3267 C   0  0  0  0  0
    5.4987   -1.9661    0.9514 C   0  0  0  0  0
    8.5634   -3.0741    2.5376 F   0  0  0  0  0
   -2.2981   -0.7171    0.5806 S   0  0  0  0  0
   -3.4137    0.0484    0.0693 O   0  0  0  0  0
   -2.4019   -2.1440    0.8041 O   0  0  0  0  0
   -1.8049    0.0299    2.1269 C   0  0  0  0  0
   -2.1120    1.3745    2.3693 C   0  0  0  0  0
   -1.6937    1.9776    3.5581 C   0  0  0  0  0
   -0.9916    1.2204    4.5070 C   0  0  0  0  0
   -0.7243   -0.1397    4.2823 C   0  0  0  0  0
   -1.1413   -0.7379    3.0911 C   0  0  0  0  0
   -0.5281    1.8583    5.7467 N   0  0  0  0  0
    0.0986    1.1577    6.5539 O   0  0  0  0  0
   -0.7847    3.0596    5.9071 O   0  0  0  0  0
    0.1462    0.7502   -2.7503 H   0  0  0  0  0
    0.7235    2.1993   -1.9146 H   0  0  0  0  0
   -1.5735    1.4725   -1.1659 H   0  0  0  0  0
   -0.3902    1.5336    0.1643 H   0  0  0  0  0
    0.6773   -0.9077    0.8518 H   0  0  0  0  0
    0.0225   -2.2965   -0.0513 H   0  0  0  0  0
    2.2294   -1.6236   -0.9459 H   0  0  0  0  0
    0.9731   -1.4167   -2.1700 H   0  0  0  0  0
    4.1292   -0.4145   -0.9795 H   0  0  0  0  0
    3.9015    0.8924    1.8163 H   0  0  0  0  0
    6.3512    0.8471    2.6819 H   0  0  0  0  0
    8.2362   -0.6260    3.3399 H   0  0  0  0  0
    6.6351   -3.8058    0.9631 H   0  0  0  0  0
    4.7341   -2.3804    0.2994 H   0  0  0  0  0
   -2.6593    1.9618    1.6334 H   0  0  0  0  0
   -1.9169    3.0300    3.7260 H   0  0  0  0  0
   -0.1944   -0.7392    5.0207 H   0  0  0  0  0
   -0.9391   -1.7940    2.9182 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
CHEMBL3560431

>  <PubChem CID>
26867780

>  <Formula>
C19H18FN3O5S

>  <Molecular Weight>
419.427000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H18FN3O5S/c20-16-4-1-15(2-5-16)3-10-19(24)21-11-13-22(14-12-21)29(27,28)18-8-6-17(7-9-18)23(25)26/h1-10H,11-14H2/b10-3+

>  <InChI Key>
JCDSRLDTKQWUNX-XCVCLJGOSA-N

