5462814
 OpenBabel05082101102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5462814

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAYAAAAAAAAAAABAABAAAAKAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-carbamoyliminourea

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-carbamoyliminourea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-carbamoyliminourea

>  <PUBCHEM_IUPAC_NAME>
(E)-carbamoyliminourea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E)-1-aminocarbonyliminourea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-carbamoyliminourea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
XOZUGNYVDXMRKW-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
116.033425

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
116.08

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(N)/N=N/C(=O)N

>  <PUBCHEM_CACTVS_TPSA>
111

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.033425

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
