Mrv1572004221604502D          

 38 38  0  0  1  0            999 V2000
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    2.0754   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    2.3964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.5714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.5714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3584   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    0.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5006   -0.1941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9295   -0.1941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    0.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0729    0.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9295    0.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
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  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
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 25 23  1  0  0  0  0
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 30 24  1  0  0  0  0
 25 31  1  6  0  0  0
 26 32  1  1  0  0  0
 27 33  1  6  0  0  0
 28 34  1  1  0  0  0
 25 35  1  6  0  0  0
 26 36  1  1  0  0  0
 27 37  1  6  0  0  0
 28 38  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018417

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC.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-QGLAHWQJSA-N

> <FORMULA>
C21H28F3N3O7

> <MOLECULAR_WEIGHT>
491.464

> <EXACT_MASS>
491.187934743

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
26.207708074234958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,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>
70.97189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; flunixin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flunixin meglumine

> <CAS>
42461-84-7

$$$$