Mrv1909 04292016532D          

 16 16  0  0  0  0            999 V2000
   -1.5141    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    2.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002526

> <DATABASE_NAME>
drugbank

> <SMILES>
C1COCCN1.OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.C4H9NO/c8-6-4-2-1-3-5(6)7(9)10;1-3-6-4-2-5-1/h1-4,8H,(H,9,10);5H,1-4H2

> <INCHI_KEY>
MECVOSKQBMPUFG-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4

> <MOLECULAR_WEIGHT>
225.244

> <EXACT_MASS>
225.100107967

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016201550417354776

> <JCHEM_AVERAGE_POLARIZABILITY>
12.82021119509027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzoic acid; morpholine

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184691

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morpholine salicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002526

> <NAME>
Morpholine salicylate

> <DRUG_DRUGBANK_ID>
DB13669

> <DRUG_NAME>
Morpholine

> <CAS_NUMBER>
147-90-0

> <UNII>
G52K1S38LW

$$$$