Mrv1909 11151919122D          

 11 12  0  0  0  0            999 V2000
   -0.9847    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    0.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -0.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -1.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 11  6  2  0  0  0  0
  7  5  1  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01875

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=C(NN=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

> <INCHI_KEY>
KVGVQTOQSNJTJI-UHFFFAOYSA-N

> <FORMULA>
C4H3N5O2

> <MOLECULAR_WEIGHT>
153.0989

> <EXACT_MASS>
153.028674365

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.902572110127963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione

> <JCHEM_LOGP>
-0.16528561799999988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.567747793797688

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.168774410767851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0574544725451887

> <JCHEM_POLAR_SURFACE_AREA>
99.76999999999998

> <JCHEM_REFRACTIVITY>
36.011500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01875

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-azaxanthine

> <SYNONYMS>
Xanthazol

$$$$