4619
  -OEChem-10051720433D

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    3.3875   -0.0114    0.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6888    0.3299    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6070   -1.7576    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    1.4043    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0463   -2.6919    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -2.4560   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.1984   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    3.2297   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    2.3913   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943   -3.0666   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.0504    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.2036   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -1.2751    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.2932   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5543    1.6178    3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9489   -1.4558    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -1.0016   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    3.7425   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.7746   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9179    1.4232   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -3.1719    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0243    2.5971    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -3.8329   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3

> <INCHI_KEY>
IQADUMSPOQKAAO-UHFFFAOYSA-N

> <FORMULA>
C20H33NO3

> <MOLECULAR_WEIGHT>
335.4809

> <EXACT_MASS>
335.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961672405097737

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35427249509168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.430310994999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.97200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$