Mrv1909 05201915322D          

 26 28  0  0  0  0            999 V2000
    0.7145   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    5.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15446

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)C1=CC=C(NC(=O)C2=C(CCC2)C(O)=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
XPRDUGXOWVXZLL-UHFFFAOYSA-N

> <FORMULA>
C20H18FNO4

> <MOLECULAR_WEIGHT>
355.365

> <EXACT_MASS>
355.121986227

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30753860731197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.7975873399999998

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.022257134265486

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.073882802581282

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4043888300255034

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
96.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15446

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vidofludimus

> <SYNONYMS>
Vidofludimus

> <SALTS>
Vidofludimus Calcium

$$$$