
 MLS001235152

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.6486    4.9008    1.7290 C   0  0  0  0  0
    2.9899    4.5935    1.1377 C   0  0  0  0  0
    3.8090    3.6077    1.6913 C   0  0  0  0  0
    5.0730    3.3278    1.1708 C   0  0  0  0  0
    5.5483    4.0486    0.0763 C   0  0  0  0  0
    4.7426    5.0565   -0.4720 C   0  0  0  0  0
    3.4759    5.3303    0.0543 C   0  0  0  0  0
    6.8097    3.8452   -0.5166 N   0  0  0  0  0
    7.7179    2.8503   -0.2396 C   0  0  0  0  0
    7.5745    1.9048    0.5224 O   0  0  0  0  0
    8.8792    3.0338   -0.9715 N   0  0  0  0  0
    9.9923    2.0970   -0.7987 C   0  0  0  0  0
   11.0700    2.3177   -1.8465 C   0  0  0  0  0
   12.0091    3.2989   -1.1839 C   0  0  0  0  0
   12.8150    3.9625   -1.8185 O   0  0  0  0  0
   11.7796    3.2608    0.2000 N   0  0  0  0  0
   10.7350    2.3070    0.5183 C   0  0  0  0  0
   12.5662    3.8931    1.2054 C   0  0  0  0  0
   13.7679    4.5498    0.9032 C   0  0  0  0  0
   14.5491    5.1282    1.9094 C   0  0  0  0  0
   14.1429    5.0605    3.2414 C   0  0  0  0  0
   12.9402    4.4468    3.5611 C   0  0  0  0  0
   12.1670    3.8581    2.5538 C   0  0  0  0  0
   14.8735    5.5716    4.2815 O   0  0  0  0  0
   16.2310    5.8039    3.8896 C   0  0  0  0  0
   16.2854    6.5281    2.5547 C   0  0  0  0  0
   15.7207    5.7240    1.5134 O   0  0  0  0  0
    3.3799    2.9080    2.7524 F   0  0  0  0  0
    1.2161    4.0182    2.2116 H   0  0  0  0  0
    0.9463    5.2191    0.9512 H   0  0  0  0  0
    1.7400    5.7000    2.4709 H   0  0  0  0  0
    5.6542    2.5479    1.6499 H   0  0  0  0  0
    5.0885    5.6448   -1.3185 H   0  0  0  0  0
    2.8732    6.1204   -0.3879 H   0  0  0  0  0
    7.0252    4.4131   -1.3221 H   0  0  0  0  0
    9.1192    3.9996   -1.1515 H   0  0  0  0  0
    9.5763    1.0853   -0.8596 H   0  0  0  0  0
   10.6779    2.7293   -2.7806 H   0  0  0  0  0
   11.6296    1.3983   -2.0466 H   0  0  0  0  0
   11.2189    1.3785    0.8427 H   0  0  0  0  0
   10.0690    2.6763    1.3011 H   0  0  0  0  0
   14.1453    4.6119   -0.1127 H   0  0  0  0  0
   12.6088    4.4062    4.5953 H   0  0  0  0  0
   11.2426    3.3825    2.8662 H   0  0  0  0  0
   16.7024    6.4100    4.6695 H   0  0  0  0  0
   16.7516    4.8389    3.8463 H   0  0  0  0  0
   17.3245    6.7393    2.2834 H   0  0  0  0  0
   15.7410    7.4794    2.5924 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
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M  END

>  <Chemical Name>
MLS001235152

>  <PubChem CID>
18572742

>  <Formula>
C20H20FN3O4

>  <Molecular Weight>
385.395000

>  <IUPAC Name>
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)NC2CC(=O)N(C2)C3=CC4=C(C=C3)OCCO4)F

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)NC2CC(=O)N(C2)C3=CC4=C(C=C3)OCCO4)F

>  <InChI Std. ID>
InChI=1S/C20H20FN3O4/c1-12-2-3-13(8-16(12)21)22-20(26)23-14-9-19(25)24(11-14)15-4-5-17-18(10-15)28-7-6-27-17/h2-5,8,10,14H,6-7,9,11H2,1H3,(H2,22,23,26)

>  <InChI Key>
AAEZVFLSEIKXJQ-UHFFFAOYSA-N

