49783005
  -OEChem-04262403152D

 44 46  0     0  0  0  0  0  0999 V2000
    3.7320   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725    0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -0.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170    0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49783005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAQAAAACCzBkAczzoPABACIACVSUACCCAAhIgAIiIEO7IidJiLE8ZukMCpu1hvO6CewUAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-benzodioxol-5-yl)-3-(1-propanoyl-4-piperidyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-benzodioxol-5-yl)-3-[1-(1-oxopropyl)-4-piperidinyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzodioxol-5-yl)-3-(1-propanoylpiperidin-4-yl)urea

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)-3-(1-propanoylpiperidin-4-yl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-benzodioxol-5-yl)-3-(1-propanoylpiperidin-4-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1,3-benzodioxol-5-yl)-3-(1-propionyl-4-piperidyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O4/c1-2-15(20)19-7-5-11(6-8-19)17-16(21)18-12-3-4-13-14(9-12)23-10-22-13/h3-4,9,11H,2,5-8,10H2,1H3,(H2,17,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
HHAWKFZAWJQANW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
319.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
319.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  20  8
18  19  8
19  21  8
20  22  8
21  22  8

$$$$