
 CHEMBL3560891

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6560    1.1892   -0.5770 C   0  0  0  0  0
   -0.6452    1.0506    0.2305 C   0  0  0  0  0
   -1.2751   -0.2801   -0.0480 N   0  0  0  0  0
   -0.3373   -1.4327    0.1579 C   0  0  0  0  0
    0.9748   -1.2240   -0.6222 C   0  0  0  0  0
    1.5625    0.0794   -0.2800 N   0  0  0  0  0
    2.4122    0.2433    0.8076 C   0  0  0  0  0
    2.4132    1.2434    1.5197 O   0  0  0  0  0
    3.3635   -0.8669    1.0562 C   0  0  0  0  0
    3.8332   -1.0862    2.2934 C   0  0  0  0  0
    4.8202   -2.1264    2.6256 C   0  0  0  0  0
    4.9020   -3.3575    1.9571 C   0  0  0  0  0
    5.8568   -4.3124    2.3038 C   0  0  0  0  0
    6.7444   -4.0576    3.3470 C   0  0  0  0  0
    6.6591   -2.8510    4.0395 C   0  0  0  0  0
    5.7038   -1.8919    3.6900 C   0  0  0  0  0
    7.8518   -2.5079    5.4660 Br  0  0  0  0  0
    4.0498   -3.6552    0.9636 F   0  0  0  0  0
   -2.8600   -0.4991    0.5322 S   0  0  0  0  0
   -3.5727    0.7539    0.4150 O   0  0  0  0  0
   -3.3762   -1.7143   -0.0656 O   0  0  0  0  0
   -2.6224   -0.8316    2.2677 C   0  0  0  0  0
   -2.5509   -2.1612    2.7040 C   0  0  0  0  0
   -2.3410   -2.4339    4.0560 C   0  0  0  0  0
   -2.2249   -1.3803    4.9621 C   0  0  0  0  0
   -2.3311   -0.0555    4.5330 C   0  0  0  0  0
   -2.5393    0.2237    3.1798 C   0  0  0  0  0
   -1.9235   -1.7537    6.7907 Br  0  0  0  0  0
    0.4437    1.1609   -1.6529 H   0  0  0  0  0
    1.1404    2.1472   -0.3604 H   0  0  0  0  0
   -1.3213    1.8550   -0.0762 H   0  0  0  0  0
   -0.4393    1.1456    1.3010 H   0  0  0  0  0
   -0.1027   -1.5192    1.2249 H   0  0  0  0  0
   -0.8049   -2.3632   -0.1787 H   0  0  0  0  0
    1.6586   -2.0477   -0.4034 H   0  0  0  0  0
    0.7807   -1.2271   -1.7008 H   0  0  0  0  0
    3.6916   -1.4350    0.1954 H   0  0  0  0  0
    3.5079   -0.4506    3.1163 H   0  0  0  0  0
    5.8990   -5.2498    1.7575 H   0  0  0  0  0
    7.4902   -4.8021    3.6140 H   0  0  0  0  0
    5.6581   -0.9543    4.2409 H   0  0  0  0  0
   -2.6502   -2.9848    1.9999 H   0  0  0  0  0
   -2.2719   -3.4664    4.3904 H   0  0  0  0  0
   -2.2540    0.7634    5.2442 H   0  0  0  0  0
   -2.6295    1.2560    2.8495 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 19  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  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  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 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 41  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 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560891

>  <PubChem CID>
73330395

>  <Formula>
C19H17Br2FN2O3S

>  <Molecular Weight>
532.222000

>  <IUPAC Name>
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=C(C=CC(=C2)Br)F)S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=C(C=CC(=C2)Br)F)S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C19H17Br2FN2O3S/c20-15-2-5-17(6-3-15)28(26,27)24-11-9-23(10-12-24)19(25)8-1-14-13-16(21)4-7-18(14)22/h1-8,13H,9-12H2/b8-1+

>  <InChI Key>
YUKPOOVZSXLKPL-UNXLUWIOSA-N

