8609
  -OEChem-10061700083D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.8864   -0.6317   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    2.4029    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    1.3397    0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -0.8198   -0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    0.0674    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.1001    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -1.2597    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.5218   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    0.8055   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.5543   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.3541    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.4204   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    0.3032   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -0.9440    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    0.5146   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -0.7327    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777   -0.0033   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -2.0881    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    1.6147   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -2.5925   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.7058   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -1.5119    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    1.0825   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -1.1361    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482    0.1613    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -1.7819   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -0.0718   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    2.4690    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC(O)=C(C=C1)C(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2

> <INCHI_KEY>
DNVVZWSVACQWJE-UHFFFAOYSA-N

> <FORMULA>
C13H11NO3

> <MOLECULAR_WEIGHT>
229.235

> <EXACT_MASS>
229.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.52471333135903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl 4-amino-2-hydroxybenzoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.1521899529999997

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.870259987961322

> <JCHEM_PKA_STRONGEST_BASIC>
2.3160689679436066

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
64.54220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebamin

> <JCHEM_VEBER_RULE>
0

$$$$