123
  Mrv0541 02231215492D          

 21 23  0  0  0  0            999 V2000
    2.1602    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.6857    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0533   -0.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    0.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -1.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB01905

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(O)C(=C1)C1=NC2=C(N1)C=CC(=C2)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1

> <INCHI_KEY>
ZFCKHJJALHETHG-UHFFFAOYSA-O

> <FORMULA>
C15H15N4O2

> <MOLECULAR_WEIGHT>
283.3052

> <EXACT_MASS>
283.119500744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9938138848561703

> <JCHEM_AVERAGE_POLARIZABILITY>
30.731087825115473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxy-5-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.2901334438835046

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.630553397126995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.079832296441378

> <JCHEM_PKA_STRONGEST_BASIC>
10.59362044115025

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
100.9867

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01905

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

$$$$