128781
  -OEChem-05132017423D

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M  END
> <DATABASE_ID>
DBMET02518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)

> <INCHI_KEY>
SDLYZOYQWKDWJG-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3O6S

> <MOLECULAR_WEIGHT>
411.4

> <EXACT_MASS>
411.090034649

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5667907716806467

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8598572428528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.38216957221188663

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.868041736983327

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5427200073945364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15780206052169146

> <JCHEM_POLAR_SURFACE_AREA>
118.46

> <JCHEM_REFRACTIVITY>
98.34559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfociprofloxacin

> <JCHEM_VEBER_RULE>
0

$$$$