7913
  -OEChem-02070814252D

 12 11  0     0  0  0  0  0  0999 V2000
    5.1350    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
87.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAQAAAAAAAAAAABAALAAAAIAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbamoylurea

> <PUBCHEM_IUPAC_CAS_NAME>
carbamoylurea

> <PUBCHEM_IUPAC_NAME>
carbamoylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aminocarbonylurea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamoylurea

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/f/h5H,3-4H2

> <PUBCHEM_CACTVS_XLOGP>
-1.6

> <PUBCHEM_EXACT_MASS>
103.038176

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
103.08

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

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

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.038176

> <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>
5

> <PUBCHEM_SUBSTANCE_ID>
17389140

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NCGC

> <PUBCHEM_EXT_DATASOURCE_REGID>
NCGC00091696-01

> <PUBCHEM_SUBSTANCE_COMMENT>
NCGC_Library_ID: <a href="http://ncgc.nih.gov/db/browse.aspx?libid=niehs">niehs</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
108-19-0
Imidodicarbonic diamide
NCGC00091696-01

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-19-0

> <PUBCHEM_XREF_EXT_ID>
NCGC00091696-01

> <PUBCHEM_EXT_DATASOURCE_URL>
http://ncgc.nih.gov/db

> <PUBCHEM_CID_ASSOCIATIONS>
7913  1

$$$$