537
  Mrv1909 05132021472D          

 22 24  0  0  0  0            999 V2000
    6.9534    1.0979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823   -1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  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
  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 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02515

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNC1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)

> <INCHI_KEY>
ZYLULTURYPAERI-UHFFFAOYSA-N

> <FORMULA>
C15H16FN3O3

> <MOLECULAR_WEIGHT>
305.309

> <EXACT_MASS>
305.11756955

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06315070597995476

> <JCHEM_AVERAGE_POLARIZABILITY>
30.62076075927158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-1.6099655224047071

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.20003141262711

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.547158389103618

> <JCHEM_PKA_STRONGEST_BASIC>
9.591409490515328

> <JCHEM_POLAR_SURFACE_AREA>
95.66

> <JCHEM_REFRACTIVITY>
80.89899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfociprofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02515

> <NAME>
Desethylene ciprofloxacin

> <UNII>
Y7A089AJ9Y

$$$$