736715
  -OEChem-10051719463D

 16 16  0     0  0  0  0  0  0999 V2000
    3.5951    1.0495    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.1867   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -1.1021    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.7999   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.1033   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -0.4295   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    1.0611   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.5116    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    0.4481   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.0255    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -2.0979    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -1.4913   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    2.0770   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -1.0894    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    1.5204    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.7887    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)\C=C\C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

> <INCHI_KEY>
LOIYMIARKYCTBW-OWOJBTEDSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.880509044827026

> <JCHEM_AVERAGE_POLARIZABILITY>
13.09524481706865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1.0248030891020588

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.886392712794628

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.655908727603202

> <JCHEM_PKA_STRONGEST_BASIC>
6.132312452477085

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
35.5676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$