3395
  -OEChem-05201910363D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.8741    1.0052    2.0627 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    0.0522   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    1.8231    1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -2.1965   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.2940    0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    2.1528   -0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5876    1.5682   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    3.6357   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.5559    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.0651   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    0.5052   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    1.3605    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890    1.0190    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.5282   -1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -0.0535   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.8641    0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4375   -1.4100    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949    0.7646   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076   -0.4264    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.9485    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    0.2263   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -1.1303    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.7844    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -4.1542   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    2.0891   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    4.2133   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    3.7994    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    4.0507   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.9467    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    1.0772   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    0.1313   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -0.8923    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -2.0617    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.8242   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.4765    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -0.2348   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -1.2185    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -3.0048    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    0.8633   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340   -1.5495    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -4.0828   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -4.6221   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -4.7715   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 29  1  0  0  0  0
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 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(OC(C)=O)OC(=O)C(C)C1=CC(F)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3

> <INCHI_KEY>
ALIVXCSEERJYHU-UHFFFAOYSA-N

> <FORMULA>
C19H19FO4

> <MOLECULAR_WEIGHT>
330.355

> <EXACT_MASS>
330.126737255

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14843382853408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.180458962333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832955801564646

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
87.15740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$