163319
  -OEChem-04252408052D

 36 37  0     0  0  0  0  0  0999 V2000
    7.9408    2.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    2.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -4.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -3.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    4.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    3.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -3.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    3.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159    4.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    0.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    1.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAAPAAAAIAAEQEAAAAAAAAAAAAIEIAACAABAAgAAEAAAIBwKAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis[(2-oxo-1-pyrrolidinyl)methyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea

> <PUBCHEM_IUPAC_NAME>
1,3-bis[(2-oxopyrrolidin-1-yl)methyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis[(2-oxidanylidenepyrrolidin-1-yl)methyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-bis[(2-ketopyrrolidino)methyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N4O3/c16-9-3-1-5-14(9)7-12-11(18)13-8-15-6-2-4-10(15)17/h1-8H2,(H2,12,13,18)

> <PUBCHEM_IUPAC_INCHIKEY>
WMKONRFEZGAHTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
254.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
254.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1)CNC(=O)NCN2CCCC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1)CNC(=O)NCN2CCCC2=O

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$