
 AC1MOBES

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.7010    0.8767    3.6205 C   0  0  0  0  0
    2.8243    0.6886    2.6437 C   0  0  0  0  0
    2.8445   -0.1787    1.7815 O   0  0  0  0  0
    3.8250    1.6198    2.9249 O   0  0  0  0  0
    5.0168    1.6446    2.1750 C   0  0  0  0  0
    6.1785    1.9633    2.8773 C   0  0  0  0  0
    7.4020    2.0340    2.2003 C   0  0  0  0  0
    7.4891    1.7919    0.8167 C   0  0  0  0  0
    6.2909    1.5008    0.1351 C   0  0  0  0  0
    5.0625    1.4404    0.8033 C   0  0  0  0  0
    8.7856    1.8285    0.1015 C   0  0  0  0  0
    9.9461    1.2570    0.6592 C   0  0  0  0  0
   11.1658    1.2531   -0.0316 C   0  0  0  0  0
   11.2458    1.8272   -1.3024 C   0  0  0  0  0
   10.1185    2.4271   -1.8650 C   0  0  0  0  0
    8.9026    2.4212   -1.1701 C   0  0  0  0  0
   12.5167    1.8151   -2.0741 C   0  0  0  0  0
   12.8887    2.8500   -2.6108 O   0  0  0  0  0
   13.1091    0.5682   -2.1648 N   0  0  0  0  0
   14.3153    0.2498   -2.8249 C   0  0  0  0  0
   15.2558    1.1994   -3.2273 C   0  0  0  0  0
   16.4347    0.7857   -3.8673 C   0  0  0  0  0
   16.6789   -0.5642   -4.1257 C   0  0  0  0  0
   15.7437   -1.5121   -3.7184 C   0  0  0  0  0
   14.5767   -1.1077   -3.0615 C   0  0  0  0  0
   17.6518    2.0061   -4.3094 S   0  0  0  0  0
   18.0649    2.6399   -3.0762 O   0  0  0  0  0
   18.6165    1.3894   -5.1954 O   0  0  0  0  0
   16.7498    3.1065   -5.2221 N   0  0  0  0  0
   17.1730    4.5343   -5.1795 C   0  0  0  0  0
   18.1914    4.8518   -6.2755 C   0  0  0  0  0
   17.6737    4.5129   -7.5704 O   0  0  0  0  0
   17.3980    3.1065   -7.6395 C   0  0  0  0  0
   16.3508    2.6884   -6.5977 C   0  0  0  0  0
    1.4046    1.9281    3.6560 H   0  0  0  0  0
    2.0131    0.5311    4.6090 H   0  0  0  0  0
    0.8364    0.2911    3.2942 H   0  0  0  0  0
    6.1379    2.1538    3.9454 H   0  0  0  0  0
    8.2925    2.2919    2.7703 H   0  0  0  0  0
    6.3023    1.2992   -0.9343 H   0  0  0  0  0
    4.1620    1.2219    0.2339 H   0  0  0  0  0
    9.9074    0.7922    1.6431 H   0  0  0  0  0
   12.0448    0.8189    0.4382 H   0  0  0  0  0
   10.1791    2.8918   -2.8470 H   0  0  0  0  0
    8.0406    2.8967   -1.6351 H   0  0  0  0  0
   12.5626   -0.2159   -1.8295 H   0  0  0  0  0
   15.1100    2.2580   -3.0286 H   0  0  0  0  0
   17.5933   -0.8827   -4.6209 H   0  0  0  0  0
   15.9235   -2.5684   -3.9047 H   0  0  0  0  0
   13.8663   -1.8712   -2.7529 H   0  0  0  0  0
   17.5708    4.8049   -4.1972 H   0  0  0  0  0
   16.2700    5.1389   -5.3280 H   0  0  0  0  0
   18.4046    5.9258   -6.2791 H   0  0  0  0  0
   19.1382    4.3238   -6.1157 H   0  0  0  0  0
   17.0193    2.8961   -8.6449 H   0  0  0  0  0
   18.3378    2.5567   -7.5230 H   0  0  0  0  0
   15.3946    3.1771   -6.8184 H   0  0  0  0  0
   16.1767    1.6090   -6.6471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
AC1MOBES

>  <PubChem CID>
3317655

>  <Formula>
C25H24N2O6S

>  <Molecular Weight>
480.535000

>  <IUPAC Name>
[4-[4-[(3-morpholin-4-ylsulfonylphenyl)carbamoyl]phenyl]phenyl] acetate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4

>  <Isomeric SMILES>
CC(=O)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C25H24N2O6S/c1-18(28)33-23-11-9-20(10-12-23)19-5-7-21(8-6-19)25(29)26-22-3-2-4-24(17-22)34(30,31)27-13-15-32-16-14-27/h2-12,17H,13-16H2,1H3,(H,26,29)

>  <InChI Key>
AAGFIORJXVOUBC-UHFFFAOYSA-N

