Mrv1652306221721232D          

 29 31  0  0  0  0            999 V2000
    2.1312    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -2.6813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -1.4437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -0.0604    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9 11  1  0  0  0  0
 10  5  2  0  0  0  0
 11 17  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  8  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 23  2  0  0  0  0
 20  7  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 23 14  1  0  0  0  0
 24 19  1  0  0  0  0
 25  9  2  0  0  0  0
 26 13  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
  4  2  2  0  0  0  0
 19 10  1  0  0  0  0
 18 11  2  0  0  0  0
 28 26  1  0  0  0  0
M  CHG  2  20  -1  29   1
M  END
> <DATABASE_ID>
DBSALT002498

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=C(C([O-])=O)C2=CC(F)=CC=C2N=C1C1=CC=C(C=C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);/q;+1/p-1

> <INCHI_KEY>
PZOHOALJQOFNTB-UHFFFAOYSA-M

> <FORMULA>
C23H14F2NNaO2

> <MOLECULAR_WEIGHT>
397.357

> <EXACT_MASS>
397.0890293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.97104254207858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 6-fluoro-2-{2'-fluoro-[1,1'-biphenyl]-4-yl}-3-methylquinoline-4-carboxylate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.2676096910000005

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.383222876090881

> <JCHEM_PKA_STRONGEST_BASIC>
0.746250917386236

> <JCHEM_POLAR_SURFACE_AREA>
53.019999999999996

> <JCHEM_REFRACTIVITY>
113.44700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 6-fluoro-2-{2'-fluoro-[1,1'-biphenyl]-4-yl}-3-methylquinoline-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002498

> <NAME>
Brequinar sodium

> <DRUG_DRUGBANK_ID>
DB03523

> <DRUG_NAME>
Brequinar

> <CAS_NUMBER>
96201-88-6

> <UNII>
49EEF6HRUS

$$$$