2730282
  -OEChem-11111916473D

 32 32  0     0  0  0  0  0  0999 V2000
   -3.5503    1.8625    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -2.7674    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    0.5315   -0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.0679    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    0.7125    1.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.3268   -0.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.2609    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.2001   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.8797   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -1.4635   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.1345   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    1.2087   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -0.4565    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085    0.7490    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    3.2069   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.7459    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.0830   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -1.8732   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    2.2287   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.7130    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    3.8557    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    3.3810   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    3.4899    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -3.7452   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -4.7261    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -3.6338    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    0.9064    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.4927    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.2719   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -0.4275   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -1.6069    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -1.9514   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VQKIGKHIRBCYNE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$