Mrv1909 11111921472D          

 17 17  0  0  0  0            999 V2000
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 15  1  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>
VQKIGKHIRBCYNE-UHFFFAOYSA-N

> <FORMULA>
C10H15N5O2

> <MOLECULAR_WEIGHT>
237.2584

> <EXACT_MASS>
237.122574749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.604334572527467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.150414643824526

> <JCHEM_PKA_STRONGEST_BASIC>
9.957105868587899

> <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>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08479

> <DRUG_GROUPS>
experimental

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

$$$$