73948
  -OEChem-04252412532D

 12 11  0     0  0  0  0  0  0999 V2000
    4.2690   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
45.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYADoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAYAAAAAAAAAAABAABiAAAIAAAAEAAAAAAAAAIGIAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diaminourea

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diaminourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diaminourea

> <PUBCHEM_IUPAC_NAME>
1,3-diaminourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(azanyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diaminourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
XEVRDFDBXJMZFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
90.05416083

> <PUBCHEM_MOLECULAR_FORMULA>
CH6N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
90.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(NN)NN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(NN)NN

> <PUBCHEM_CACTVS_TPSA>
93.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.05416083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$