11993740
  -OEChem-10061700073D

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M  END
> <DATABASE_ID>
DB06600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC=C1N1C[C@@H](C)C[C@H](N)C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1

> <INCHI_KEY>
AVPQPGFLVZTJOR-RYUDHWBXSA-N

> <FORMULA>
C20H25N3O4

> <MOLECULAR_WEIGHT>
371.437

> <EXACT_MASS>
371.184506297

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05477893071219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.441643983859724

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.726191934196321

> <JCHEM_PKA_STRONGEST_BASIC>
9.658725657122702

> <JCHEM_POLAR_SURFACE_AREA>
96.1

> <JCHEM_REFRACTIVITY>
103.06339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nemonoxacin

> <JCHEM_VEBER_RULE>
0

$$$$