15113
  -OEChem-11151914123D

 14 15  0     0  0  0  0  0  0999 V2000
   -0.0560    2.6448   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.9405    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.5752   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.8465    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.5621    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    0.6692   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.4372   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.4391    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.0018   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    1.4595   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.5424    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -2.5602   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    1.4544    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.6340   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01875

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$