24875489
  -OEChem-05201910313D

 44 44  0     0  0  0  0  0  0999 V2000
    1.4079   -1.2783    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.1911   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327    1.6014   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4316    2.3778    0.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    1.5703    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507    0.0002   -1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1996    1.0219    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -1.2758    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323   -0.6831   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.6507   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -1.2889    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.2045    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543   -0.7403   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.6469    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685    0.7526   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.8354    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799   -1.4740   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.2439    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.0463   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.0331   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    0.6847    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    0.5054   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    2.1154    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -2.3609    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -1.1057    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.4028   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.8665   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    0.4381    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.8313   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978   -1.0880    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -2.3780   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.9629    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -2.2941    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620   -1.2755   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285   -0.9319   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7376    0.3487    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -2.3159   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    0.7440    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797   -1.5448   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.5282    1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653    2.5333    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212    2.9510    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950    2.4869   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231    1.3583    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 41  1  0  0  0  0
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  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
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  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
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 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CC=C(OC(=O)CCCCCCC(=O)NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)

> <INCHI_KEY>
XDZAHHULFQIBFE-UHFFFAOYSA-N

> <FORMULA>
C16H21NO6

> <MOLECULAR_WEIGHT>
323.345

> <EXACT_MASS>
323.1368874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41646901739206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{[7-(hydroxycarbamoyl)heptanoyl]oxy}benzoate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.376996820333334

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.287179433025084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90753817298148

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462817171880893

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
82.0998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 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

$$$$