Mrv1572004251602102D          

 16 16  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020900

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(N=O)C(=O)C1=C(N=CN1C)N(C)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N6O3/c1-11-4-8-6(12(2)9-15)5(11)7(14)13(3)10-16/h4H,1-3H3

> <INCHI_KEY>
GMZOUDFUPHOZBW-UHFFFAOYSA-N

> <FORMULA>
C7H10N6O3

> <MOLECULAR_WEIGHT>
226.196

> <EXACT_MASS>
226.081438206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.09180266360595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,1-dimethyl-4-[methyl(nitroso)amino]-N'-oxo-1H-imidazole-5-carbohydrazide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.0007116519999996046

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0474023675981756

> <JCHEM_POLAR_SURFACE_AREA>
100.22999999999999

> <JCHEM_REFRACTIVITY>
57.2028

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,3-dimethyl-5-[methyl(nitroso)amino]-N'-oxoimidazole-4-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dinitrosocaffeidine

$$$$