127086
  -OEChem-05251316252D

 26 26  0     1  0  0  0  0  0999 V2000
    4.8479    2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -2.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -2.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQDAAPAAAAIAAEQEAAAAAAAAAAAAICIAACAQAAAACAQAAAIByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1,3-dimethyl-2,5-dioxo-imidazolidin-4-yl)-3-methyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-3-methylurea

> <PUBCHEM_IUPAC_NAME>
1-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-3-methylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1,3-dimethyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]-3-methyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,5-diketo-1,3-dimethyl-imidazolidin-4-yl)-3-methyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N4O3/c1-8-6(13)9-4-5(12)11(3)7(14)10(4)2/h4H,1-3H3,(H2,8,9,13)

> <PUBCHEM_IUPAC_INCHIKEY>
GTVVDWODKSYESY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
200.09094

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
200.19518

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)NC1C(=O)N(C(=O)N1C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)NC1C(=O)N(C(=O)N1C)C

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.09094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  15  3

$$$$