21102
  -OEChem-10061700273D

 38 39  0     0  0  0  0  0  0999 V2000
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   -3.3618    1.2904   -0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.4691   -1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -0.9732   -1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.0611    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    0.5850    0.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.8089   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.5696    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    0.1968    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.0267   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.9022   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.9075    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -1.2905   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.5190    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -2.0988    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.3548   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.4275   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -2.5529    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -1.7173    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    0.0000   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    0.7210   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    2.2643    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    3.6146   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -1.5015   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    1.7659    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -2.1463   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.0714    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2638   -3.5584    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594   -2.0713    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464    1.3954    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    1.7546   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8786    3.8718   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
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 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(OC(=O)C2=CC=CC=C2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

> <INCHI_KEY>
FEJKLNWAOXSSNR-UHFFFAOYSA-N

> <FORMULA>
C17H15NO5

> <MOLECULAR_WEIGHT>
313.309

> <EXACT_MASS>
313.095022587

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.933176541543958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidophenyl 2-(acetyloxy)benzoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.4796525703333328

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.65703808349199

> <JCHEM_PKA_STRONGEST_BASIC>
-4.372800870132345

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
83.8563

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benorilate

> <JCHEM_VEBER_RULE>
0

$$$$