65512
  -OEChem-02102319163D

 23 23  0     0  0  0  0  0  0999 V2000
    2.7385   -1.8597   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    2.2065   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -0.9717   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.6029    0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.7796    0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.1209    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    0.1947    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.8539    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.2713   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.1974   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.9304   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223    0.2182    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    0.9785    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.2753    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    1.9382    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -1.9062   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -3.0155   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.7947    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.8321    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    0.8052    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    1.9623   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -2.8159   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    2.7273   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC(C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <INCHI_KEY>
GEFDRROBUCULOD-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999593196777508

> <JCHEM_AVERAGE_POLARIZABILITY>
18.565047023456636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetamido-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2149737696666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.252420458872622

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.615334428250854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380363467081705

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
50.158100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$