RJ6
  Mrv0541 02241214072D          

 17 17  0  0  0  0            999 V2000
   -0.6983   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08479

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=CC(NC(=N)NC(N)=N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=VQKIGKHIRBCYNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.62452923352584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
237.122574749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.41072058366666647

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
237.2584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.957105868815203

> <JCHEM_POLAR_SURFACE_AREA>
116.24000000000001

> <JCHEM_REFRACTIVITY>
85.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide

$$$$