
 CHEMBL3561867

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.6631    1.2144   -0.7722 C   0  0  0  0  0
   -0.6460    1.1491    0.0353 C   0  0  0  0  0
   -1.2541   -0.2140   -0.0755 N   0  0  0  0  0
   -0.3022   -1.3036    0.3169 C   0  0  0  0  0
    0.9866   -1.1902   -0.5184 C   0  0  0  0  0
    1.5787    0.1429   -0.3528 N   0  0  0  0  0
    2.6000    0.2696    0.5765 C   0  0  0  0  0
    3.1099   -0.6986    1.1375 O   0  0  0  0  0
    3.0506    1.6425    0.9178 C   0  0  0  0  0
    3.5829    1.8573    2.1308 C   0  0  0  0  0
    3.9567    3.1958    2.5869 C   0  0  0  0  0
    5.1899    3.7184    2.1646 C   0  0  0  0  0
    5.6020    4.9893    2.5673 C   0  0  0  0  0
    4.7873    5.7527    3.3954 C   0  0  0  0  0
    3.5602    5.2441    3.8199 C   0  0  0  0  0
    3.1240    3.9618    3.4245 C   0  0  0  0  0
    1.7746    3.5014    3.9294 C   0  0  0  0  0
    1.7117    3.4874    5.2914 F   0  0  0  0  0
    0.7720    4.3370    3.5266 F   0  0  0  0  0
    1.3787    2.2604    3.5334 F   0  0  0  0  0
   -2.8578   -0.3666    0.4655 S   0  0  0  0  0
   -3.6263    0.7088   -0.1260 O   0  0  0  0  0
   -3.2608   -1.7476    0.3093 O   0  0  0  0  0
   -2.7334   -0.0338    2.2111 C   0  0  0  0  0
   -2.4674   -1.0796    3.1005 C   0  0  0  0  0
   -2.3534   -0.8079    4.4653 C   0  0  0  0  0
   -2.5248    0.4975    4.9298 C   0  0  0  0  0
   -2.8263    1.5344    4.0461 C   0  0  0  0  0
   -2.9411    1.2683    2.6810 C   0  0  0  0  0
   -2.3519    0.8648    6.7758 Br  0  0  0  0  0
    0.4542    1.0611   -1.8378 H   0  0  0  0  0
    1.1076    2.2043   -0.6673 H   0  0  0  0  0
   -1.3347    1.9035   -0.3573 H   0  0  0  0  0
   -0.4360    1.3719    1.0872 H   0  0  0  0  0
   -0.0642   -1.2160    1.3827 H   0  0  0  0  0
   -0.7518   -2.2838    0.1315 H   0  0  0  0  0
    1.6906   -1.9772   -0.2294 H   0  0  0  0  0
    0.7629   -1.3216   -1.5837 H   0  0  0  0  0
    2.9432    2.4376    0.1951 H   0  0  0  0  0
    3.7015    1.0504    2.8526 H   0  0  0  0  0
    5.8457    3.1317    1.5226 H   0  0  0  0  0
    6.5619    5.3799    2.2374 H   0  0  0  0  0
    5.1070    6.7423    3.7135 H   0  0  0  0  0
    2.9330    5.8540    4.4703 H   0  0  0  0  0
   -2.3432   -2.0989    2.7413 H   0  0  0  0  0
   -2.1323   -1.6170    5.1574 H   0  0  0  0  0
   -2.9741    2.5483    4.4101 H   0  0  0  0  0
   -3.1860    2.0764    1.9948 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  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 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561867

>  <PubChem CID>
73330408

>  <Formula>
C20H18BrF3N2O3S

>  <Molecular Weight>
503.334000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=CC=C2C(F)(F)F)S(=O)(=O)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=CC=C2C(F)(F)F)S(=O)(=O)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H18BrF3N2O3S/c21-16-6-8-17(9-7-16)30(28,29)26-13-11-25(12-14-26)19(27)10-5-15-3-1-2-4-18(15)20(22,23)24/h1-10H,11-14H2/b10-5+

>  <InChI Key>
PCKLBGBPIIKUCN-BJMVGYQFSA-N

