54556623
  -OEChem-10051722473D

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   -3.9158    1.1818   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.1604    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    1.9780   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.2633   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -0.3400   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.1362    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    2.6864   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    3.7473    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    3.3335    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.4344   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.2558   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.0801    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -1.7692    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    0.9449   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -2.0958    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -0.2953   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417   -1.4196    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -0.4722   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038   -2.8565    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CON=C1CN(CC11CNC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FN5O4/c1-29-23-14-6-24(9-19(14)7-21-8-19)17-13(20)4-11-15(26)12(18(27)28)5-25(10-2-3-10)16(11)22-17/h4-5,10,21H,2-3,6-9H2,1H3,(H,27,28)

> <INCHI_KEY>
ZNPOCLHDJCAZAH-UHFFFAOYSA-N

> <FORMULA>
C19H20FN5O4

> <MOLECULAR_WEIGHT>
401.398

> <EXACT_MASS>
401.149932307

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.29407121128787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-7-[8-(methoxyimino)-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.8926941848271958

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.533073784805266

> <JCHEM_PKA_STRONGEST_BASIC>
9.410045034864327

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
102.5298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zabofloxacin

> <JCHEM_VEBER_RULE>
0

$$$$