
 AC1ORG3Z

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.4810    1.4703   -0.7488 C   0  0  0  0  0
   -0.6759    1.0739    0.1833 C   0  0  0  0  0
   -1.2788   -0.2346   -0.2664 N   0  0  0  0  0
   -0.2330   -1.3090   -0.3417 C   0  0  0  0  0
    0.8967   -0.8731   -1.2931 C   0  0  0  0  0
    1.4766    0.3980   -0.8386 N   0  0  0  0  0
    2.5720    0.4624    0.0128 C   0  0  0  0  0
    2.7360    1.3486    0.8452 O   0  0  0  0  0
    3.5860   -0.6058   -0.1722 C   0  0  0  0  0
    4.3639   -0.9977    0.8477 C   0  0  0  0  0
    5.3724   -2.0609    0.7268 C   0  0  0  0  0
    6.1144   -2.2596   -0.4488 C   0  0  0  0  0
    7.0573   -3.2869   -0.5301 C   0  0  0  0  0
    7.2727   -4.1070    0.5693 C   0  0  0  0  0
    6.5698   -3.9134    1.7516 C   0  0  0  0  0
    5.6240   -2.8873    1.8325 C   0  0  0  0  0
    8.1734   -5.0947    0.4891 F   0  0  0  0  0
   -2.6742   -0.6512    0.6278 S   0  0  0  0  0
   -2.2094   -1.1771    1.8961 O   0  0  0  0  0
   -3.6058    0.4539    0.5831 O   0  0  0  0  0
   -3.3749   -1.9837   -0.2850 C   0  0  0  0  0
   -3.5303   -3.2423    0.3069 C   0  0  0  0  0
   -4.0808   -4.2881   -0.4361 C   0  0  0  0  0
   -4.4753   -4.0747   -1.7585 C   0  0  0  0  0
   -4.3203   -2.8147   -2.3394 C   0  0  0  0  0
   -3.7706   -1.7713   -1.5986 C   0  0  0  0  0
   -3.6170   -0.5798   -2.1906 F   0  0  0  0  0
    0.1032    1.6448   -1.7636 H   0  0  0  0  0
    0.9444    2.4008   -0.4045 H   0  0  0  0  0
   -1.4350    1.8620    0.1461 H   0  0  0  0  0
   -0.3156    0.9738    1.2137 H   0  0  0  0  0
    0.1742   -1.4989    0.6584 H   0  0  0  0  0
   -0.6690   -2.2349   -0.7273 H   0  0  0  0  0
    1.6418   -1.6689   -1.3493 H   0  0  0  0  0
    0.5033   -0.7114   -2.3037 H   0  0  0  0  0
    3.6780   -1.0268   -1.1642 H   0  0  0  0  0
    4.2425   -0.5499    1.8331 H   0  0  0  0  0
    5.9759   -1.6136   -1.3124 H   0  0  0  0  0
    7.6256   -3.4470   -1.4407 H   0  0  0  0  0
    6.7606   -4.5606    2.6017 H   0  0  0  0  0
    5.0786   -2.7471    2.7635 H   0  0  0  0  0
   -3.2315   -3.4148    1.3391 H   0  0  0  0  0
   -4.2075   -5.2692    0.0173 H   0  0  0  0  0
   -4.9078   -4.8895   -2.3350 H   0  0  0  0  0
   -4.6265   -2.6387   -3.3665 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  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 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  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 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
AC1ORG3Z

>  <PubChem CID>
7750538

>  <Formula>
C19H18F2N2O3S

>  <Molecular Weight>
392.421000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3F

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C19H18F2N2O3S/c20-16-8-5-15(6-9-16)7-10-19(24)22-11-13-23(14-12-22)27(25,26)18-4-2-1-3-17(18)21/h1-10H,11-14H2/b10-7+

>  <InChI Key>
KASGMCQHKWTZQF-JXMROGBWSA-N

