
 AC1MAX4J

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6800    1.1505   -0.9535 C   0  0  0  0  0
   -0.5867    1.0537   -0.0901 C   0  0  0  0  0
   -1.2003   -0.3173   -0.1805 N   0  0  0  0  0
   -0.2205   -1.4266    0.0469 C   0  0  0  0  0
    1.0171   -1.2517   -0.8516 C   0  0  0  0  0
    1.6122    0.0712   -0.6238 N   0  0  0  0  0
    2.4918    0.2984    0.4316 C   0  0  0  0  0
    2.5013    1.3296    1.0960 O   0  0  0  0  0
    3.4582   -0.7972    0.7002 C   0  0  0  0  0
    3.9900   -0.9646    1.9207 C   0  0  0  0  0
    4.9463   -2.0359    2.2392 C   0  0  0  0  0
    5.8874   -2.5000    1.3059 C   0  0  0  0  0
    6.7772   -3.5234    1.6400 C   0  0  0  0  0
    6.7407   -4.0733    2.9140 C   0  0  0  0  0
    5.8370   -3.6130    3.8631 C   0  0  0  0  0
    4.9438   -2.5908    3.5282 C   0  0  0  0  0
    7.5921   -5.0567    3.2325 F   0  0  0  0  0
   -2.7062   -0.4958    0.6041 S   0  0  0  0  0
   -3.5679    0.5816    0.1575 O   0  0  0  0  0
   -3.1143   -1.8787    0.4929 O   0  0  0  0  0
   -2.3107   -0.1831    2.3161 C   0  0  0  0  0
   -1.9036   -1.2387    3.1402 C   0  0  0  0  0
   -1.5490   -0.9743    4.4639 C   0  0  0  0  0
   -1.6251    0.3281    4.9511 C   0  0  0  0  0
   -2.0673    1.3737    4.1466 C   0  0  0  0  0
   -2.4250    1.1187    2.8227 C   0  0  0  0  0
   -1.2691    0.5781    6.2176 F   0  0  0  0  0
    0.4265    1.0555   -2.0159 H   0  0  0  0  0
    1.1611    2.1243   -0.8123 H   0  0  0  0  0
   -1.3048    1.8038   -0.4363 H   0  0  0  0  0
   -0.3239    1.2673    0.9504 H   0  0  0  0  0
    0.0909   -1.4340    1.0962 H   0  0  0  0  0
   -0.6850   -2.3883   -0.1931 H   0  0  0  0  0
    1.7267   -2.0578   -0.6532 H   0  0  0  0  0
    0.7360   -1.3107   -1.9098 H   0  0  0  0  0
    3.7230   -1.4265   -0.1381 H   0  0  0  0  0
    3.7000   -0.3100    2.7402 H   0  0  0  0  0
    5.9481   -2.0665    0.3107 H   0  0  0  0  0
    7.4992   -3.8880    0.9163 H   0  0  0  0  0
    5.8332   -4.0510    4.8562 H   0  0  0  0  0
    4.2411   -2.2401    4.2814 H   0  0  0  0  0
   -1.8504   -2.2560    2.7591 H   0  0  0  0  0
   -1.2130   -1.7715    5.1199 H   0  0  0  0  0
   -2.1261    2.3785    4.5540 H   0  0  0  0  0
   -2.7717    1.9346    2.1921 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 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
AC1MAX4J

>  <PubChem CID>
2664154

>  <Formula>
C19H18F2N2O3S

>  <Molecular Weight>
392.421000

>  <IUPAC Name>
(E)-3-(4-fluorophenyl)-1-[4-(4-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=C(C=C3)F

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

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

>  <InChI Key>
BKHOLZLEPIESCB-XCVCLJGOSA-N

