6919051
  -OEChem-10051719283D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.1368   -2.6429   -0.4026 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -2.3104   -0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -1.3873   -0.1083 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5696    0.8578    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -0.0696   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    0.5423    0.2351 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5463    1.4992    0.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779    1.2406   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.7473    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.1536   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -0.8250    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.3387   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    0.7050    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.4744    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -1.6393   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.8574   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.9032   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.8689    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.1698   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.1812    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -0.0371    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    3.6099   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.2049    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.5996   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    1.9744    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.1915    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.7650    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    2.1436   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    0.5219   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891   -1.4567   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -1.1897    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8217    0.4962   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    1.1505    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    1.7067    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -2.9253   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.9343    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    3.4094    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    2.0586    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    3.6271   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.1427   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    4.6456   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB01059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
OGJPXUAPXNRGGI-UHFFFAOYSA-N

> <FORMULA>
C16H18FN3O3

> <MOLECULAR_WEIGHT>
319.3308

> <EXACT_MASS>
319.133219662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05315406694045842

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25833733769905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.9704539791927047

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.577145294644659

> <JCHEM_PKA_STRONGEST_BASIC>
8.765453885190917

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
85.47680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$