4602
  -OEChem-12152013173D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.8646    2.1693   -0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.6406    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.1325   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -0.4881   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -0.0074    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -0.3293   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.4635    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153    0.8593   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -1.3444    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    0.9010    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.4084   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.3887   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.0573    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.2522   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.8147    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -0.0193   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.9482   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.4132   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -2.0463    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.7798    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -2.3729   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.0527   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.0224    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -2.0946   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -2.8535    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256   -1.3142   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    2.6118   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    1.0474    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(NC(=O)C2=CC=CC=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)

> <INCHI_KEY>
LGCMKPRGGJRYGM-UHFFFAOYSA-N

> <FORMULA>
C13H11NO3

> <MOLECULAR_WEIGHT>
229.235

> <EXACT_MASS>
229.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11165696857292827

> <JCHEM_AVERAGE_POLARIZABILITY>
22.565677175809014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-(4-hydroxyphenyl)benzamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.457999978333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.453488761126609

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.916759151712455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207339130622262

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
65.55330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$