4604
  -OEChem-10051720113D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.9677    2.2935    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    0.0401    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -2.2992    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    0.0523   -1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.1642   -0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -0.0173    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070   -1.2025   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -0.0477   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.2345   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.2386   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.0208   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    2.0277   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -0.0444    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0854    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03209

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=NC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)

> <INCHI_KEY>
RYYCJUAHISIHTL-UHFFFAOYSA-N

> <FORMULA>
C4H3N3O4

> <MOLECULAR_WEIGHT>
157.0843

> <EXACT_MASS>
157.012355599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.98590563624709

> <JCHEM_AVERAGE_POLARIZABILITY>
11.878864716824447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.1811138146666667

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.241872199522258

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.139246210861034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.881426089355669

> <JCHEM_POLAR_SURFACE_AREA>
107.85999999999999

> <JCHEM_REFRACTIVITY>
29.703100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$