448138
  -OEChem-10051721263D

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   -6.8811   -0.8190   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    0.9067   -0.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    1.0595    0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    0.0257    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.1354    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.0767   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.2587   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.0544    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -1.3296    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.1439    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.0502    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.3337    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.1631   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.3428    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -2.6132    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.1483   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.8630   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -0.2495   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   -1.1982    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    0.4526   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554   -0.8786    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426    1.1355   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    0.7737    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -0.9449    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1333   -2.2718   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=CO1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

> <INCHI_KEY>
SLPKYEWAKMNCPT-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.3896

> <EXACT_MASS>
326.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.596691923150712e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687060844582874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.658161351666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.663824201958512

> <JCHEM_POLAR_SURFACE_AREA>
61.290000000000006

> <JCHEM_REFRACTIVITY>
92.5515

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$