154000
  -OEChem-03111912193D

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    3.7274    0.1234   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -1.1777    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    2.1859   -3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCOC2=CC=C(CC3C(=O)NOC3=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)

> <INCHI_KEY>
QBQLYIISSRXYKL-UHFFFAOYSA-N

> <FORMULA>
C22H20N2O5

> <MOLECULAR_WEIGHT>
392.411

> <EXACT_MASS>
392.137221752

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.31536853645733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)-1,2-oxazolidine-3,5-dione

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.3978654190000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.978211537122206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.650723237400104

> <JCHEM_PKA_STRONGEST_BASIC>
0.93306425546629

> <JCHEM_POLAR_SURFACE_AREA>
90.66000000000001

> <JCHEM_REFRACTIVITY>
114.56660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
0

$$$$