Mrv1652307282022142D          

 14 14  0  0  0  0            999 V2000
    1.2822    3.1768    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    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
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  4  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14  3  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006190

> <DATABASE_NAME>
CDB

> <SMILES>
CN=C(NCC1CCOC1)NN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
YKBZOVFACRVRJN-UHFFFAOYSA-N

> <FORMULA>
C7H14N4O3

> <MOLECULAR_WEIGHT>
202.214

> <EXACT_MASS>
202.106590327

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.695544933480093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N''-methyl-N-nitro-N'-[(oxolan-3-yl)methyl]guanidine

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.4319066162330579

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759354008622305

> <JCHEM_PKA_STRONGEST_BASIC>
8.128226089207843

> <JCHEM_POLAR_SURFACE_AREA>
91.47000000000001

> <JCHEM_REFRACTIVITY>
50.69519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinotefuran

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006190

> <GENERIC_NAME>
Dinotefuran

$$$$