6919009
  -OEChem-10051719163D

 44 46  0     0  0  0  0  0  0999 V2000
   -1.7915   -2.6932    0.3955 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -2.2853    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -1.3251    0.1158 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8625    0.9231   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    0.4413   -0.2534 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7807   -0.1344   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    1.5042   -0.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.9317   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    1.0583    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.8235   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    1.1678    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0220    0.4222    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.3828    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.6746   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.4649   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -1.6762    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.8601    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.9195    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -1.1504    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.8663   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.2063   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.0040   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    3.6064    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -0.1492   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.0354   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488   -1.3272   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -1.5612    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    0.4204    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686    2.0491    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -1.8340   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.2650   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.9005   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    1.5404    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -0.2021    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    1.4511    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5464    0.0175   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    1.6703   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -2.9365    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    3.4176   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    2.9170   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.0928   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    3.1285    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    3.6387    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    4.6371    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB00487

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)

> <INCHI_KEY>
FHFYDNQZQSQIAI-UHFFFAOYSA-N

> <FORMULA>
C17H20FN3O3

> <MOLECULAR_WEIGHT>
333.3574

> <EXACT_MASS>
333.148869726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42346399883635416

> <JCHEM_AVERAGE_POLARIZABILITY>
34.424866990486265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.262121310530263

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.552766101567743

> <JCHEM_PKA_STRONGEST_BASIC>
7.00535384408004

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
90.77149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$