8646
  -OEChem-11181922333D

 15 16  0     0  0  0  0  0  0999 V2000
    0.1224    2.5828   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -1.5444   -0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.5113    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.7108   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.4075   -0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.8242    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -1.0126    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.9898   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.4474    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    1.3875   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.4873    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -2.5250   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.5716   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.4115    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.0148    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01667

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=NN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

> <INCHI_KEY>
LPXQRXLUHJKZIE-UHFFFAOYSA-N

> <FORMULA>
C4H4N6O

> <MOLECULAR_WEIGHT>
152.1142

> <EXACT_MASS>
152.04465878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.551530603293585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.1044888806666666

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.276352831501264

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.497694854088038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.551357629117292

> <JCHEM_POLAR_SURFACE_AREA>
109.05000000000001

> <JCHEM_REFRACTIVITY>
37.1144

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymercury)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$