1543
  -OEChem-10051720163D

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    3.8815    2.8005   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    2.9617    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.2303   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    1.1807    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -0.0083    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.1089    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.1371    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.0486    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -1.2970    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    2.4970    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -0.1251    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.0534   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.0821    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -0.2438    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -2.5345   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -0.0915   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.1205    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.1642   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    2.3583    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -1.4942    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -2.6408   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.0247    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -1.3904   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333    0.9873    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685   -1.4276   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -0.2387   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    3.0089   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.4322    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    3.1325    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.0275   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -0.0788    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    0.6337    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -3.4478   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2974   -0.1461    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.6204   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    1.9891    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3917    3.6383   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WYKKHJQZENLZID-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=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)

> <INCHI_KEY>
WYKKHJQZENLZID-UHFFFAOYSA-N

> <FORMULA>
C23H16FNO2

> <MOLECULAR_WEIGHT>
357.377

> <EXACT_MASS>
357.116506966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997604396510422

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35967646537713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
6.124907754666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3835602713254955

> <JCHEM_PKA_STRONGEST_BASIC>
0.774559360890721

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
102.39350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$