1800
  -OEChem-10051719453D

 21 22  0     0  0  0  0  0  0999 V2000
    2.1969    1.4059   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -0.7078    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    1.5025    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.7816   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.6492   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -0.6663    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.0641   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993    0.9921   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.7149    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.2288   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.5505    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676    2.0392   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -2.7514    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -2.2386    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    2.4161   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.9069    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    1.7091    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    2.3019    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.7610   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -0.5763    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB01939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$