37542
  -OEChem-10051719233D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3923   -0.5531   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.3434    1.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    1.0931   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.2215   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.8540    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.7913   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.3029   -0.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    1.5008   -0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.0596    0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.2641    0.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7292    0.9690    0.7805 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5982   -0.9473   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9865    0.7451   -0.5279 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2793   -2.1586    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8588   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.1792   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -0.6477    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.4929    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.0262    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.2220   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    1.4858   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -1.9584    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -2.4844    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    2.7451    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    0.5940   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.8423   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.9182   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.9174   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.5992    0.4412 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>
DB00811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IWUCXVSUMQZMFG-AFCXAGJDSA-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-/m1/s1

> <INCHI_KEY>
IWUCXVSUMQZMFG-AFCXAGJDSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.2047

> <EXACT_MASS>
244.080769514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.719907730333767e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.183386850843227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561724634545378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878700833908924

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1589688807359824

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$