56206
  -OEChem-10051722153D

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   -1.7006   -1.0974   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6733   -0.5116    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1397    0.3371   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9656   -1.8917    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3748   -2.3556    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -0.0366   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -1.3189   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.8696    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    2.5283    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    2.6061   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -1.6225   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    3.9092    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    3.9871   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    4.6388    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)

> <INCHI_KEY>
NOCJXYPHIIZEHN-UHFFFAOYSA-N

> <FORMULA>
C21H19F2N3O3

> <MOLECULAR_WEIGHT>
399.398

> <EXACT_MASS>
399.13944781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25456139445241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.360952248101286

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.637775942053197

> <JCHEM_PKA_STRONGEST_BASIC>
6.453141071823734

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
105.19359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difloxacin

> <JCHEM_VEBER_RULE>
0

$$$$