49783424
  -OEChem-05072416252D

 41 42  0     0  0  0  0  0  0999 V2000
    5.4641   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  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 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49783424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQzwIPAAACIACVSUACCAAAhBwAAiIEIZoiIICLB05GEIAholgLIyCcQAAAAAAAAAAKAAAAAAAAABQAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,5-bis(chloranyl)phenyl]-3-(1-propanoylpiperidin-4-yl)urea

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19Cl2N3O2/c1-2-14(21)20-5-3-12(4-6-20)18-15(22)19-13-8-10(16)7-11(17)9-13/h7-9,12H,2-6H2,1H3,(H2,18,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
AMYMRQIMJWIFBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
343.0854322

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC(CC1)NC(=O)NC2=CC(=CC(=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC(CC1)NC(=O)NC2=CC(=CC(=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.0854322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

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

$$$$