8859
  -OEChem-11232512592D

 13 12  0     0  0  0  0  0  0999 V2000
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
102

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAQAAAAAAAAAAABAAJAAAAoAAAANAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diaminomethyleneurea

> <PUBCHEM_IUPAC_CAS_NAME>
diaminomethylideneurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
diaminomethylideneurea

> <PUBCHEM_IUPAC_NAME>
diaminomethylideneurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[bis(azanyl)methylidene]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diaminomethyleneurea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
SQSPRWMERUQXNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
102.05416083

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
102.10

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.05416083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
