63000
  -OEChem-05132017473D

 38 40  0     0  0  0  0  0  0999 V2000
    2.1856   -3.3094   -0.3072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -2.3174   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.0854    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    1.0150   -0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    1.2996    0.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.8688    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    1.3760    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.6478    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    3.1766   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    3.7664   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    0.1422    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.1692    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.1232   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.2010    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    0.0211    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -1.2348   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.9574   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -2.2831   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.1955   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.0692    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    0.3693    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.1216    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.8940    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    2.6150   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    3.7709   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    4.7551   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    3.5689   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.1139    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.1500    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -3.2587   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.7347   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    0.8294    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.0676   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535   -0.3423   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.5694    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066   -1.0912    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    1.8177    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    2.0268   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 36  1  0  0  0  0
  4 20  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 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZYLULTURYPAERI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$