5289330
  -OEChem-10051721223D

 36 37  0     0  0  0  0  0  0999 V2000
    2.5287    1.0987    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    1.8186    1.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.0384   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -3.1821   -0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.0278   -0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128    1.5011    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    1.4882    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.1512    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    1.0916    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.7664    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.0753    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.1559    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    2.2845   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    2.2830   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    2.6811   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993   -0.9895   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.5036    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -2.1709   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.6850    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -2.5187   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -2.2093   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    0.0196    2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158   -0.8596    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    0.4970    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -0.0967    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -1.7074    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    2.5965   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    2.5941   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    3.2996   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -0.7579   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.1278    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -2.8205   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8021   -1.9562    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554   -3.4386   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -2.2090   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.5627   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
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 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08524

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON(CCOC1=CC=CC(=C1)C(=O)C1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2

> <INCHI_KEY>
ZHFKBNAHHTUQBH-UHFFFAOYSA-N

> <FORMULA>
C16H15NO4

> <MOLECULAR_WEIGHT>
285.2946

> <EXACT_MASS>
285.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05121585613064644

> <JCHEM_AVERAGE_POLARIZABILITY>
29.057764975561327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.2449099466666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2677629812816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851326629579364

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
77.76440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$