
 AC1OX4NE

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.5427    1.3673   -0.7022 C   0  0  0  0  0
   -0.7512    1.1021    0.0867 C   0  0  0  0  0
   -1.3354   -0.2301   -0.3162 N   0  0  0  0  0
   -0.3364   -1.3375   -0.1412 C   0  0  0  0  0
    0.9382   -1.0258   -0.9480 C   0  0  0  0  0
    1.4967    0.2677   -0.5286 N   0  0  0  0  0
    2.4061    0.3721    0.5140 C   0  0  0  0  0
    2.4245    1.3074    1.3059 O   0  0  0  0  0
    3.4145   -0.7148    0.5893 C   0  0  0  0  0
    3.9938   -1.0237    1.7594 C   0  0  0  0  0
    5.0213   -2.0648    1.8998 C   0  0  0  0  0
    5.9961   -2.2865    0.9133 C   0  0  0  0  0
    6.9697   -3.2732    1.0850 C   0  0  0  0  0
    6.9801   -4.0292    2.2494 C   0  0  0  0  0
    6.0388   -3.8138    3.2481 C   0  0  0  0  0
    5.0630   -2.8279    3.0761 C   0  0  0  0  0
    7.9151   -4.9739    2.4140 F   0  0  0  0  0
   -2.8675   -0.5264    0.3699 S   0  0  0  0  0
   -2.6416   -1.0562    1.6980 O   0  0  0  0  0
   -3.7183    0.6214    0.1542 O   0  0  0  0  0
   -3.4929   -1.8302   -0.6583 C   0  0  0  0  0
   -3.8149   -3.0602   -0.0615 C   0  0  0  0  0
   -4.2846   -4.1067   -0.8518 C   0  0  0  0  0
   -4.4393   -3.9301   -2.2253 C   0  0  0  0  0
   -4.1224   -2.7015   -2.8141 C   0  0  0  0  0
   -3.6459   -1.6353   -2.0343 C   0  0  0  0  0
   -3.3065   -0.4075   -2.6971 C   0  0  0  0  0
   -3.0083    0.5513   -3.2754 N   0  0  0  0  0
    0.3202    1.4414   -1.7740 H   0  0  0  0  0
    0.9896    2.3165   -0.3875 H   0  0  0  0  0
   -1.4653    1.9007   -0.1400 H   0  0  0  0  0
   -0.5516    1.0981    1.1646 H   0  0  0  0  0
   -0.0868   -1.4439    0.9209 H   0  0  0  0  0
   -0.7520   -2.2829   -0.5027 H   0  0  0  0  0
    1.6533   -1.8399   -0.8185 H   0  0  0  0  0
    0.7057   -0.9543   -2.0168 H   0  0  0  0  0
    3.6802   -1.2061   -0.3380 H   0  0  0  0  0
    3.7021   -0.5035    2.6710 H   0  0  0  0  0
    6.0187   -1.6860    0.0072 H   0  0  0  0  0
    7.7224   -3.4473    0.3228 H   0  0  0  0  0
    6.0719   -4.4102    4.1543 H   0  0  0  0  0
    4.3331   -2.6662    3.8668 H   0  0  0  0  0
   -3.7040   -3.2084    1.0116 H   0  0  0  0  0
   -4.5363   -5.0619   -0.3957 H   0  0  0  0  0
   -4.8064   -4.7483   -2.8412 H   0  0  0  0  0
   -4.2487   -2.5825   -3.8894 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 18  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 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  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 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
AC1OX4NE

>  <PubChem CID>
7942116

>  <Formula>
C20H18FN3O3S

>  <Molecular Weight>
399.440000

>  <IUPAC Name>
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile

>  <XlogP>
2.2

>  <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=C3C#N

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3C#N

>  <InChI Std. ID>
InChI=1S/C20H18FN3O3S/c21-18-8-5-16(6-9-18)7-10-20(25)23-11-13-24(14-12-23)28(26,27)19-4-2-1-3-17(19)15-22/h1-10H,11-14H2/b10-7+

>  <InChI Key>
CWCUXMQIVLLWDM-JXMROGBWSA-N

