10038269
  -OEChem-09152317563D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.9328   -2.0284    0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    1.3833    0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    1.9114   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    0.5066   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -1.2533   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.2513    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.0618    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    0.1980   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.7025   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.1491    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.0377    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.2077   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -1.1253   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.9611    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.5542    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    1.3957   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.6089   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    0.3113   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.7692   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -1.2075    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -2.1422    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.0702    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    2.0950   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.8052   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    2.3917   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -2.6394   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   -1.7166    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.8839    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    1.4479   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -2.1862   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(NC(=O)C2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO5/c15-9-3-1-7(5-11(9)17)13(19)14-8-2-4-10(16)12(18)6-8/h1-6,15-18H,(H,14,19)

> <INCHI_KEY>
XIKSEDLKDYKPTO-UHFFFAOYSA-N

> <FORMULA>
C13H11NO5

> <MOLECULAR_WEIGHT>
261.233

> <EXACT_MASS>
261.063722458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00013732401006210623

> <JCHEM_AVERAGE_POLARIZABILITY>
25.555672019878976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzamide

> <JCHEM_LOGP>
1.8508693349999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.213841625160887

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.4202926436168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.862179924521545

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
69.51510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$