ABI
  Mrv0541 02231215502D          

 12 13  0  0  0  0            999 V2000
    0.3102    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.0076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.2626    0.0000 N   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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
DB01939

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1

> <INCHI_KEY>
UHGFPMUGEQINGV-UHFFFAOYSA-O

> <FORMULA>
C8H9N4

> <MOLECULAR_WEIGHT>
161.1839

> <EXACT_MASS>
161.082721308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.040961447740991

> <JCHEM_AVERAGE_POLARIZABILITY>
16.751650755233335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(1H-1,3-benzodiazol-6-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.19050144982470174

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.768753378793763

> <JCHEM_PKA_STRONGEST_BASIC>
10.917419654537136

> <JCHEM_POLAR_SURFACE_AREA>
80.28999999999999

> <JCHEM_REFRACTIVITY>
57.440999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01939

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amidino-Benzimidazole

$$$$