Mrv1909 08172022382D          

 30 32  0  0  0  0            999 V2000
    1.0716    2.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    2.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.8937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -3.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  8 14  1  0  0  0  0
  4 20  2  0  0  0  0
  7 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
  1 22  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002984

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)=O.OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3.C3H6O3/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;1-2(4)3(5)6/h7-10,19H,1-6H2,(H,23,24);2,4H,1H3,(H,5,6)

> <INCHI_KEY>
NRBJWZSFNGZBFQ-UHFFFAOYSA-N

> <FORMULA>
C20H24FN3O6

> <MOLECULAR_WEIGHT>
421.425

> <EXACT_MASS>
421.164913668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05116860833081349

> <JCHEM_AVERAGE_POLARIZABILITY>
33.388219204545564

> <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; 2-hydroxypropanoic acid

> <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>
72.88000000000001

> <JCHEM_REFRACTIVITY>
87.93939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002984

> <NAME>
Ciprofloxacin lactate

> <DRUG_DRUGBANK_ID>
DB00537

> <DRUG_NAME>
Ciprofloxacin

> <CAS_NUMBER>
96186-80-0

> <UNII>
UEY6XFC224

$$$$