460516
  -OEChem-10061700063D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3907    0.5539   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -2.3473    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -1.0970   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    3.2268   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.8636    0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.7907   -0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.3030   -0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -1.4989   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039    0.0608    0.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -0.2687    0.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7275   -0.9724    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5976    0.9451   -0.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9841   -0.7453   -0.5286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2810    2.1546    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -1.8573   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -0.1783   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    0.6482    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.4924    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.0339    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.2170   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -1.4863   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    2.4666    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.9558    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -2.7308    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.5989   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -2.8406   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    3.4380   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.9190   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    0.6038    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=NN(C=N1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m0/s1

> <INCHI_KEY>
IWUCXVSUMQZMFG-RGDLXGNYSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.207

> <EXACT_MASS>
244.080769502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99164871731545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7682973950000003

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561724634545378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878700833908924

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1589688807359821

> <JCHEM_POLAR_SURFACE_AREA>
143.72000000000003

> <JCHEM_REFRACTIVITY>
64.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$