3374
  -OEChem-10051722003D

 31 33  0     1  0  0  0  0  0999 V2000
   -3.2560    3.0859   -0.2159 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.3970   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    1.2594    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.7833   -0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.3372    0.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.6948    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8028   -2.7296    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.7382    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.2302    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.3787    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.0756   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -3.2140   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -1.1208    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.7456    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0676    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.2786   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    2.1918   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    2.0219   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.1034    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -3.3693    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -2.4813    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -3.7396    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706   -1.6802    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.0782   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -3.2870   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -4.2114   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -2.5537   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.0439    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.6299    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    3.1966   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    1.3204    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08972

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)

> <INCHI_KEY>
DPSPPJIUMHPXMA-UHFFFAOYSA-N

> <FORMULA>
C14H12FNO3

> <MOLECULAR_WEIGHT>
261.2484

> <EXACT_MASS>
261.08012146

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9389917718134285

> <JCHEM_AVERAGE_POLARIZABILITY>
25.246669797959065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.416839571

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.812726625774808

> <JCHEM_PKA_STRONGEST_BASIC>
-4.310946344022433

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
67.8736

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$