447994
  -OEChem-10051719463D

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   -6.6573   -1.8589   -1.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7260    0.8331   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -0.3785    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -2.6058    0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -2.0853    0.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.7384   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.0671    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.2726    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.0869    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.9991   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    2.3278   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.5817    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.2610    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.7938   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.7990    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -0.3536   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    1.3460    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    0.1661    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113   -1.2414   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -0.0021    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0483   -1.5095    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -0.8898    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -1.1161    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -0.0738   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -1.4517    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -0.7665   -2.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.7058    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    2.9724   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.4957    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    3.7734   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.2881    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    1.2552    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.4278    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    1.1280    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8868   -2.1999    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2854   -1.0971    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -1.5881   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.8920   -3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.2199   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -1.5316   -2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266   -0.6650    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
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 30 43  1  0  0  0  0
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 30 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+

> <INCHI_KEY>
QKHWJUMLYAYZFS-ONEGZZNKSA-N

> <FORMULA>
C21H16FNO7

> <MOLECULAR_WEIGHT>
413.3526

> <EXACT_MASS>
413.091080076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0008493210343195

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09210029592363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.617782038666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781728238606439

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9039532092657496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.17001341781634

> <JCHEM_POLAR_SURFACE_AREA>
119.09000000000002

> <JCHEM_REFRACTIVITY>
105.01489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$