537
  Mrv1909 05132021422D          

 28 31  0  0  0  0            999 V2000
    7.2372    1.0834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    1.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -0.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -1.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807   -1.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0951   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682   -2.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -1.0895    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
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 25  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02518

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)

> <INCHI_KEY>
SDLYZOYQWKDWJG-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3O6S

> <MOLECULAR_WEIGHT>
411.4

> <EXACT_MASS>
411.090034649

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5667907716806467

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8598572428528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.38216957221188663

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.868041736983327

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5427200073945364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15780206052169146

> <JCHEM_POLAR_SURFACE_AREA>
118.46

> <JCHEM_REFRACTIVITY>
98.34559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfociprofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02518

> <NAME>
Sulfociprofloxacin

> <UNII>
7H561ZF07L

$$$$