
 AC1LE41X

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.4046    1.6496   -0.1894 C   0  0  0  0  0
   -0.0989    1.8346    0.1117 C   0  0  0  0  0
   -0.8917    0.7104   -0.4163 N   0  0  0  0  0
   -0.4109   -0.5809    0.0990 C   0  0  0  0  0
    1.0826   -0.8075   -0.2077 C   0  0  0  0  0
    1.9012    0.3351    0.2860 N   0  0  0  0  0
    3.2893    0.1099    0.2667 C   0  0  0  0  0
    4.2077    0.9999   -0.3193 C   0  0  0  0  0
    5.5854    0.7489   -0.3072 C   0  0  0  0  0
    6.0686   -0.3970    0.3035 C   0  0  0  0  0
    5.2014   -1.2889    0.9113 C   0  0  0  0  0
    3.8269   -1.0286    0.8990 C   0  0  0  0  0
    7.3856   -0.6384    0.3139 F   0  0  0  0  0
   -1.6275    0.8384   -1.5717 C   0  0  0  0  0
   -1.6534   -0.2712   -2.8337 S   0  0  0  0  0
   -2.3973    1.9675   -1.7541 N   0  0  0  0  0
   -2.9490    2.8400   -0.8160 C   0  0  0  0  0
   -2.8275    2.7354    0.4001 O   0  0  0  0  0
   -3.7253    3.9981   -1.3562 C   0  0  0  0  0
   -4.3090    4.0196   -2.6303 C   0  0  0  0  0
   -4.9907    5.1598   -3.0701 C   0  0  0  0  0
   -5.1021    6.2766   -2.2430 C   0  0  0  0  0
   -4.5429    6.2563   -0.9680 C   0  0  0  0  0
   -3.8601    5.1221   -0.5261 C   0  0  0  0  0
    1.5619    1.7322   -1.2727 H   0  0  0  0  0
    1.9435    2.4653    0.3067 H   0  0  0  0  0
   -0.4051    2.7858   -0.3322 H   0  0  0  0  0
   -0.2671    1.8800    1.1940 H   0  0  0  0  0
   -0.5614   -0.5597    1.1851 H   0  0  0  0  0
   -1.0142   -1.4067   -0.2896 H   0  0  0  0  0
    1.3683   -1.7526    0.2656 H   0  0  0  0  0
    1.2340   -0.9162   -1.2891 H   0  0  0  0  0
    3.8763    1.9062   -0.8155 H   0  0  0  0  0
    6.2778    1.4441   -0.7710 H   0  0  0  0  0
    5.5924   -2.1735    1.4017 H   0  0  0  0  0
    3.1756   -1.7218    1.4243 H   0  0  0  0  0
   -2.7414    2.0248   -2.6981 H   0  0  0  0  0
   -4.2778    3.1651   -3.2981 H   0  0  0  0  0
   -5.4422    5.1755   -4.0593 H   0  0  0  0  0
   -5.6332    7.1599   -2.5882 H   0  0  0  0  0
   -4.6367    7.1215   -0.3152 H   0  0  0  0  0
   -3.4280    5.1203    0.4731 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
AC1LE41X

>  <PubChem CID>
729933

>  <Formula>
C18H18FN3OS

>  <Molecular Weight>
343.420000

>  <IUPAC Name>
N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C2=CC=C(C=C2)F)C(=S)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=C(C=C2)F)C(=S)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H18FN3OS/c19-15-6-8-16(9-7-15)21-10-12-22(13-11-21)18(24)20-17(23)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,23,24)

>  <InChI Key>
AAKXZYTWHMGZAU-UHFFFAOYSA-N

