49783010
  -OEChem-04262414552D

 44 45  0     0  0  0  0  0  0999 V2000
    3.7320   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1550    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 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  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 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  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 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49783010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAADCjBmAQzyIPAAgCIAiXSWACCAAAlAgAIiIEIbMiIJjLA1ZGEcQhs1gPI2aeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1-propanoyl-4-piperidyl)carbamoylamino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[oxo-[[1-(1-oxopropyl)-4-piperidinyl]amino]methyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1-propanoylpiperidin-4-yl)carbamoylamino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(1-propanoylpiperidin-4-yl)carbamoylamino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1-propanoylpiperidin-4-yl)carbamoylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1-propionyl-4-piperidyl)carbamoylamino]benzoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
JHLVMELXEIWSHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <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=CC=C(C=C2)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
98.7

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

$$$$