Mrv1718005151812442D          

 25 28  0  0  0  0            999 V2000
   -1.4003   -0.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    1.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -1.0702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    1.1591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
  4 12  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  2  0  0  0  0
  5 19  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  1  0  0  0  0
 10 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14025

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1CCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)

> <INCHI_KEY>
QGPKADBNRMWEQR-UHFFFAOYSA-N

> <FORMULA>
C17H17ClFN3O3

> <MOLECULAR_WEIGHT>
365.79

> <EXACT_MASS>
365.0942473

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.673153765706374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.4232066876428698

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.451803278948481

> <JCHEM_PKA_STRONGEST_BASIC>
9.629823790467551

> <JCHEM_POLAR_SURFACE_AREA>
86.87

> <JCHEM_REFRACTIVITY>
92.50519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clinafloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14025

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Clinafloxacin

> <SYNONYMS>
Clinafloxacin

> <SALTS>
Clinafloxacin hydrochloride

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