204
  -OEChem-02040815562D

 17 17  0     1  0  0  0  0  0999 V2000
    4.8479    1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   -1.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.2213    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -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_ID_TYPE>
1

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,5-diketoimidazolidin-4-yl)urea

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2

> <PUBCHEM_CACTVS_XLOGP>
-2

> <PUBCHEM_EXACT_MASS>
158.04399

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
158.11544

> <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>
158.04399

> <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>
15

> <PUBCHEM_SUBSTANCE_ID>
10538907

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
2428934985

> <PUBCHEM_SUBSTANCE_SYNONYM>
Allantoin
Urea, (2,5-dioxo-4-imidazolidinyl)-

> <PUBCHEM_XREF_EXT_ID>
2428934985

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C4H6N4O3/c5-3%2810%296-1-2%289%298-4%2811%297-1/h1H%2C%28H3%2C5%2C6%2C10%29%28H2%2C7%2C8%2C9%2C11%29%0A

> <PUBCHEM_CID_ASSOCIATIONS>
204  1

> <PUBCHEM_BONDANNOTATIONS>
8  12  3

$$$$