Mrv1652312081619482D          

 34 34  0  0  1  0            999 V2000
   -0.9867    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.6679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -0.4591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.9698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8007    0.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5152   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2297    0.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9441   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  1  0  0  0
 25 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001682

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
MGCCHNLNRBULBU-WZTVWXICSA-N

> <FORMULA>
C21H28F3N3O7

> <MOLECULAR_WEIGHT>
491.464

> <EXACT_MASS>
491.187934743

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
26.203209401670087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.6873743844175717

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.256628996568345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.880816736073963

> <JCHEM_PKA_STRONGEST_BASIC>
5.380578268074199

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
70.97190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-D(-)-glucamine; flunixin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001682

> <NAME>
Flunixin meglumine

> <DRUG_DRUGBANK_ID>
DB11518

> <DRUG_NAME>
Flunixin

> <CAS_NUMBER>
42461-84-7

> <UNII>
8Y3JK0JW3U

$$$$