439216
  -OEChem-10051719493D

 17 17  0     1  0  0  0  0  0999 V2000
    3.0460   -0.0939    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -2.4814   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    2.0454   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    0.6273   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    1.2146    0.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.2016   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.1409    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1725   -1.2215    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.3781   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.0896    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.2588   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.3415    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.3653    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -2.0211    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.1360    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -0.2970   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.0140   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@@H]1CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

> <INCHI_KEY>
UFIVEPVSAGBUSI-REOHCLBHSA-N

> <FORMULA>
C5H6N2O4

> <MOLECULAR_WEIGHT>
158.1121

> <EXACT_MASS>
158.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998266540788207

> <JCHEM_AVERAGE_POLARIZABILITY>
12.955416264529363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.5232681353333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.713668138573995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2849203199118633

> <JCHEM_PKA_STRONGEST_BASIC>
-8.186843445720307

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
31.575400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$