54708743
  -OEChem-10051719543D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.4306    1.1266    0.0194 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.6975   -0.0252 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4408   -1.4204   -0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.5953   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7779    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.4542    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.5957   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    1.3036    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.0515    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.0900   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.2336   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.5618    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.9115   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    0.5904    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.8431   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    2.3866    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -0.2962    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -0.0425   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388   -2.4008   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB02384

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SBIZDOWXYPNTOJ-VMPITWQZSA-M/SDF?record_type=3d

> <SMILES>
[H]\C(=C(/F)C(O)=O)C1=CC=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+

> <INCHI_KEY>
SBIZDOWXYPNTOJ-VMPITWQZSA-M

> <FORMULA>
C9H6FO3

> <MOLECULAR_WEIGHT>
181.1405

> <EXACT_MASS>
181.030097263

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0056008540538763

> <JCHEM_AVERAGE_POLARIZABILITY>
15.940602142078877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-2-carboxy-2-fluoroeth-1-en-1-yl]benzen-1-olate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.760130515

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.247829986214137

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.278020680429891

> <JCHEM_PKA_STRONGEST_BASIC>
-5.974791023226887

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
55.794000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$