Mrv1909 08172022332D          

 26 27  0  0  0  0            999 V2000
   -3.2093    2.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.3502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -2.7808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  2  0  0  0  0
  7  8  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
 19 21  2  0  0  0  0
  9 13  2  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 10  2  0  0  0  0
 10  7  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000293

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2

> <INCHI_KEY>
ARPUHYJMCVWYCZ-UHFFFAOYSA-N

> <FORMULA>
C17H21ClFN3O4

> <MOLECULAR_WEIGHT>
385.82

> <EXACT_MASS>
385.120462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05116860833081348

> <JCHEM_AVERAGE_POLARIZABILITY>
33.327074063219676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8633975526767507

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.563760427517944

> <JCHEM_PKA_STRONGEST_BASIC>
8.765289345019527

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
87.93939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000293

> <NAME>
Ciprofloxacin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00537

> <DRUG_NAME>
Ciprofloxacin

> <CAS_NUMBER>
86393-32-0

> <UNII>
4BA73M5E37

$$$$