Mrv1572004191602522D          

  9  8  0  0  0  0            999 V2000
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010033

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)NCNC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)

> <INCHI_KEY>
KQVLODRFGIKJHZ-UHFFFAOYSA-N

> <FORMULA>
C3H8N4O2

> <MOLECULAR_WEIGHT>
132.123

> <EXACT_MASS>
132.064725514

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.893997206985613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(C-hydroxycarbonimidoyl)amino]methyl}carbamimidic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-3.7701841318280036

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.0976046787512361

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2790308715793675

> <JCHEM_PKA_STRONGEST_BASIC>
15.30102999598056

> <JCHEM_POLAR_SURFACE_AREA>
112.22000000000001

> <JCHEM_REFRACTIVITY>
50.7923

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylenediurea

> <JCHEM_VEBER_RULE>
0

> <NAME>
Urea, N,N''-methylenebis-

> <CAS>
13547-17-6

$$$$