65947
  -OEChem-10051722363D

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    0.3943   -1.0685    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4870   -2.2790   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4798    2.0037    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11892

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1SC2=C(C(O)=O)C(=O)C3=CC(F)=C(C=C3N12)N1CCN(CC2=C(C)OC(=O)O2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)

> <INCHI_KEY>
PWNMXPDKBYZCOO-UHFFFAOYSA-N

> <FORMULA>
C21H20FN3O6S

> <MOLECULAR_WEIGHT>
461.46

> <EXACT_MASS>
461.105684713

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.944541727204026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-methyl-7-{4-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]piperazin-1-yl}-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.493977008178067

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.896677654080264

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.028546900007003

> <JCHEM_PKA_STRONGEST_BASIC>
5.163019608969104

> <JCHEM_POLAR_SURFACE_AREA>
99.62

> <JCHEM_REFRACTIVITY>
127.36879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prulifloxacin

> <JCHEM_VEBER_RULE>
0

$$$$