68555
  -OEChem-10061700193D

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    2.2372   -2.1472   -1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803   -0.3130   -0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.9837   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.9900   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -0.2896    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.0567   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    0.0625   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -1.0014    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -2.0485    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    3.2466   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.6134    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.0545    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    2.1526    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -1.6501   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    3.9654    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    4.2268   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.3372   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.8496   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    0.3087    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -2.0160   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -0.4887   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4000   -2.8735    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9357   -1.6285    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8353    3.2564    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    4.4827    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8748   -2.8870   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

> <INCHI_KEY>
WDKXLLJDNUBYCY-UHFFFAOYSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.3847

> <EXACT_MASS>
307.178358293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990144411140965

> <JCHEM_AVERAGE_POLARIZABILITY>
34.363647764305895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(methylamino)ethyl]-2-[(2-methylpropanoyl)oxy]phenyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.521822050000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.005889188215189

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
84.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$