
 SMR000123112

 53 56  0  0  0  0  0  0  0  0999 V2000
   -1.9957    1.4264   -0.3271 C   0  0  0  0  0
   -3.1432    0.4272   -0.3755 C   0  0  0  0  0
   -2.7285   -0.9500   -0.9058 C   0  0  0  0  0
   -1.4233   -1.5257   -0.3214 C   0  0  0  0  0
   -0.3287   -0.4539   -0.2994 C   0  0  0  0  0
   -0.7576    0.8537    0.3524 C   0  0  0  0  0
   -1.6038   -2.3246    0.9473 N   0  0  0  0  0
   -2.5312   -1.8111    1.9904 C   0  0  0  0  0
   -3.9609   -2.2819    1.7586 C   0  0  0  0  0
   -4.8559   -1.4771    1.4888 O   0  0  0  0  0
   -4.1597   -3.6446    1.9330 N   0  0  0  0  0
   -5.4108   -4.2736    1.7323 C   0  0  0  0  0
   -6.3154   -3.8323    0.7557 C   0  0  0  0  0
   -7.5330   -4.4744    0.6547 C   0  0  0  0  0
   -7.8740   -5.5104    1.4879 C   0  0  0  0  0
   -7.0029   -5.9824    2.4461 C   0  0  0  0  0
   -5.7451   -5.3711    2.5488 C   0  0  0  0  0
   -9.1264   -5.9815    1.2449 O   0  0  0  0  0
   -9.5265   -5.1355    0.1454 C   0  0  0  0  0
   -8.5171   -4.1792   -0.2372 O   0  0  0  0  0
   -0.2896   -3.1784    1.6149 S   0  0  0  0  0
    0.7112   -2.2263    2.0411 O   0  0  0  0  0
   -0.8587   -4.1237    2.5645 O   0  0  0  0  0
    0.3548   -4.1410    0.2725 C   0  0  0  0  0
    1.6419   -3.9106   -0.2205 C   0  0  0  0  0
    2.1474   -4.7301   -1.2319 C   0  0  0  0  0
    1.3605   -5.7675   -1.7286 C   0  0  0  0  0
    0.0819   -6.0016   -1.2388 C   0  0  0  0  0
   -0.4287   -5.1874   -0.2284 C   0  0  0  0  0
    1.8513   -6.5606   -2.6910 F   0  0  0  0  0
   -1.7433    1.7327   -1.3492 H   0  0  0  0  0
   -2.3198    2.3300    0.2026 H   0  0  0  0  0
   -3.9484    0.8263   -1.0041 H   0  0  0  0  0
   -3.5709    0.3552    0.6252 H   0  0  0  0  0
   -3.5534   -1.6636   -0.8121 H   0  0  0  0  0
   -2.5748   -0.8317   -1.9878 H   0  0  0  0  0
   -1.1062   -2.2758   -1.0594 H   0  0  0  0  0
    0.6009   -0.8073    0.1483 H   0  0  0  0  0
   -0.0685   -0.2271   -1.3441 H   0  0  0  0  0
   -0.9399    0.7030    1.4210 H   0  0  0  0  0
    0.0588    1.5815    0.2762 H   0  0  0  0  0
   -2.4961   -0.7249    2.0620 H   0  0  0  0  0
   -2.2526   -2.1554    2.9943 H   0  0  0  0  0
   -3.4553   -4.1430    2.4703 H   0  0  0  0  0
   -6.0836   -3.0187    0.0775 H   0  0  0  0  0
   -7.2901   -6.7936    3.1055 H   0  0  0  0  0
   -5.0555   -5.7221    3.3123 H   0  0  0  0  0
   -9.7543   -5.7715   -0.7181 H   0  0  0  0  0
  -10.4353   -4.5915    0.4284 H   0  0  0  0  0
    2.2652   -3.1105    0.1856 H   0  0  0  0  0
    3.1475   -4.5776   -1.6263 H   0  0  0  0  0
   -0.5063   -6.8236   -1.6368 H   0  0  0  0  0
   -1.4225   -5.3758    0.1721 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
SMR000123112

>  <PubChem CID>
1167454

>  <Formula>
C21H23FN2O5S

>  <Molecular Weight>
434.482000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-yl)-2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CCC(CC1)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H23FN2O5S/c22-15-6-9-18(10-7-15)30(26,27)24(17-4-2-1-3-5-17)13-21(25)23-16-8-11-19-20(12-16)29-14-28-19/h6-12,17H,1-5,13-14H2,(H,23,25)

>  <InChI Key>
AAPVACTYYPFYGN-UHFFFAOYSA-N

