57030
  -OEChem-10051720173D

 43 46  0     0  0  0  0  0  0999 V2000
    7.0641   -1.5036    0.0081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    2.0191    0.0205 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024    2.8237   -1.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    2.9719    1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -1.2718   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.1414    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -0.0637    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    1.1022    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.1284    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.1379    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -1.3069    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.2799    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    2.4408    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -0.1613   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.1857    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.2022    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -2.5291   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.2321   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -0.2567    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -0.3529   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    2.3691    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -1.4380    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -2.6027   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    0.8158    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -1.5966   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775    0.7405    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475   -1.6716   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5089   -0.5031   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.3507    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    3.0807    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    2.9607   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -0.1247   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -0.1682    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    0.6900    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -3.4561   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -0.2489   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.2929    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -3.5710   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -2.5177   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4702    1.6504    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5934   -0.5615   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    3.6730   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
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  4 21  2  0  0  0  0
  5  7  2  0  0  0  0
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  6 13  1  0  0  0  0
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  8  9  1  0  0  0  0
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 27 28  2  0  0  0  0
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 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PHEZJEYUWHETKO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(N=C2C=CC(F)=CC2=C1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H15F2NO2/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)

> <INCHI_KEY>
PHEZJEYUWHETKO-UHFFFAOYSA-N

> <FORMULA>
C23H15F2NO2

> <MOLECULAR_WEIGHT>
375.3675

> <EXACT_MASS>
375.107085139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997604841023782

> <JCHEM_AVERAGE_POLARIZABILITY>
38.432230238073934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
6.2676096910000005

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3832228760908807

> <JCHEM_PKA_STRONGEST_BASIC>
0.7462509173862394

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
102.60990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$