537
  Mrv1909 05161921372D          

 25 28  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
    8.5745   -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
    9.2937   -0.0834    0.0000 O   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
 20 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02517

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)

> <INCHI_KEY>
MYYZZOHRULFPOQ-UHFFFAOYSA-N

> <FORMULA>
C17H16FN3O4

> <MOLECULAR_WEIGHT>
345.33

> <EXACT_MASS>
345.11248417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.316569335464244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8126075873333334

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.606480567991838

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.895975719481084

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2028284535880798

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
88.01849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[4-(2-aminoethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02517

> <NAME>
oxociprofloxacin

> <UNII>
Y901RQ8CDM

$$$$