60464
  -OEChem-10051719323D

 50 53  0     1  0  0  0  0  0999 V2000
    0.5941   -2.1391    0.7648 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.2568    0.0477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    2.5862   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.7831   -1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    0.1645    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.3323    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.3892    0.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.0533   -0.5669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    3.2088   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -2.7739    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0586   -3.6208   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -3.8064   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4384    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -0.7358   -1.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6120    1.0683    0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2424   -1.4157   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    0.3987    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.0504    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.8524    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    0.9267    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -0.8572    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.8351   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.4181   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.3924    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    1.4164   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -1.7783   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.8337    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1532    0.7469   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.9793    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -4.3968    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -3.2173   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -3.4943   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -4.6964    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -0.0655   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    1.7818   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.9662   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -2.1506    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.2742    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    1.1413    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.6194    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -0.5721   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744   -1.3002   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911   -2.4787   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -2.3596   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    2.6238    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    1.1753    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987    2.3084    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    3.5926   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    3.8197   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132    2.0340   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  4 50  1  0  0  0  0
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 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01208

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

> <INCHI_KEY>
DZZWHBIBMUVIIW-DTORHVGOSA-N

> <FORMULA>
C19H22F2N4O3

> <MOLECULAR_WEIGHT>
392.3998

> <EXACT_MASS>
392.165997

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.054678038370972036

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35293028131104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.08122883766660044

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.44107063357744

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.561477805824303

> <JCHEM_PKA_STRONGEST_BASIC>
8.879278471578871

> <JCHEM_POLAR_SURFACE_AREA>
98.89999999999999

> <JCHEM_REFRACTIVITY>
101.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$