204
  -OEChem-04252400532D

 17 17  0     1  0  0  0  0  0999 V2000
    4.2920    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -0.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -0.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    1.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    0.2213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8798    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -0.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9600    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 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAICIAACAQAAAACAQAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxoimidazolidin-4-yl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
(2,5-dioxo-4-imidazolidinyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxoimidazolidin-4-yl)urea

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxoimidazolidin-4-yl)urea

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
allantoin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

> <PUBCHEM_IUPAC_INCHIKEY>
POJWUDADGALRAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
158.04399007

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
158.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(=O)NC(=O)N1)NC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(C(=O)NC(=O)N1)NC(=O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.04399007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  5  3

$$$$