496579
  -OEChem-05221318412D

 44 45  0     1  0  0  0  0  0999 V2000
    5.8424   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5686    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -0.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    1.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -1.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -1.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
496579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAQzAIPAAACIAiFSEACCAAAgAAAIiIAIBIiIYCKAkRGUIAhohgKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1-acetylpyrrolidin-2-yl)methyl]-1-benzyl-3-methyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1-acetyl-2-pyrrolidinyl)methyl]-3-methyl-1-(phenylmethyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[(1-acetylpyrrolidin-2-yl)methyl]-1-benzyl-3-methylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1-ethanoylpyrrolidin-2-yl)methyl]-3-methyl-1-(phenylmethyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1-acetylpyrrolidin-2-yl)methyl]-1-benzyl-3-methyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N3O2/c1-13(20)19-10-6-9-15(19)12-18(16(21)17-2)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
VBORBRQPPBJQLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
289.179027

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.37272

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCCC1CN(CC2=CC=CC=C2)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCCC1CN(CC2=CC=CC=C2)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.179027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
6  22  3

$$$$