1017
  -OEChem-10051720013D

 18 18  0     0  0  0  0  0  0999 V2000
    1.7290    1.4489    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -2.7686    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.6028   -0.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.3534   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.7330   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.6449   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.6044    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.1517   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.0975   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -0.2805   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2931    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.5806   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6802    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.2192   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.7758   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.6746   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.8264    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -3.3924    0.4947 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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <INCHI_KEY>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

> <FORMULA>
C8H6O4

> <MOLECULAR_WEIGHT>
166.1308

> <EXACT_MASS>
166.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9847647236220993

> <JCHEM_AVERAGE_POLARIZABILITY>
14.944453060347534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.2884116319999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.488012703021749

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9412111090751636

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
40.5704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$