40565857
  -OEChem-01072116283D

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    1.2484   -3.9420    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4573    0.4092   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3478    0.7388   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.4731    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    1.1322   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.8667    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    1.1961    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNC[C@H](O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3/t18-/m0/s1

> <INCHI_KEY>
LUTWDNUXHDYZRA-SFHVURJKSA-N

> <FORMULA>
C21H27NO4

> <MOLECULAR_WEIGHT>
357.45

> <EXACT_MASS>
357.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946151118102452

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77821528002478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-hydroxy-2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <JCHEM_LOGP>
2.4103519023966635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.08718906222308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.221070693037515

> <JCHEM_PKA_STRONGEST_BASIC>
9.884890195278015

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
102.18729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$