537
  Mrv0541 02231214452D          

 24 27  0  0  0  0            999 V2000
    7.1488    1.2022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00537

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3/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)

> <INCHI_KEY>
InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.118176211269244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.133219662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18FN3O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8145960428525316

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
331.3415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.755554705438363

> <JCHEM_PKA_STRONGEST_BASIC>
8.678038228921855

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
87.93939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciprofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00537

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciprofloxacin

> <BRANDS>
Bacquinor; Baycip; Ciflox; Cifloxin; Ciloxan; Ciprinol; Cipro; Ciprobay; Ciprocinol; Ciprodar; Ciproxan; Ciproxin; Flociprin; Proquin; Proquin XR

> <SALTS>
Ciprofloxacin Hydrochloride

$$$$