Mrv0541 05041413502D          

 27 29  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
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 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 26  3  1  0  0  0  0
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 27  7  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12393

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)CN1C(=O)C(=O)NC2=C1C=C(N1CCOCC1)C(=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)

> <INCHI_KEY>
WZMQMKNCWDCCMT-UHFFFAOYSA-N

> <FORMULA>
C14H15F3N3O6P

> <MOLECULAR_WEIGHT>
409.2544

> <EXACT_MASS>
409.065056354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1462788751712354

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20920775105796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[7-(morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-1-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.21720628599999964

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.067267441423436

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5436641279519872

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0056962768989046

> <JCHEM_POLAR_SURFACE_AREA>
119.41000000000001

> <JCHEM_REFRACTIVITY>
88.1046

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12393

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fanapanel

> <SYNONYMS>
Fanapanel

$$$$