Mrv1652306031609442D          

 16 18  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  4  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045830

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(O)=NC1CCC2C3CCC(C3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)

> <INCHI_KEY>
QOBMKVRRANLSMZ-UHFFFAOYSA-N

> <FORMULA>
C13H22N2O

> <MOLECULAR_WEIGHT>
222.332

> <EXACT_MASS>
222.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87126236042512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-N'-{tricyclo[5.2.1.0^{2,6}]decan-3-yl}carbamimidic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
0.729120917268011

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8071677749475175

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000637879

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
64.2796

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-N'-{tricyclo[5.2.1.0^{2,6}]decan-3-yl}carbamimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isonoruron

> <CAS>
28805-78-9

$$$$