Mrv1718010261720012D          

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    1.0587   -6.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01571

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]NC([H])([H])[C@]([H])(O[H])C([H])([H])OC1=C(C([H])=C([H])C([H])=C1[H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2/t15-/m0/s1

> <INCHI_KEY>
HIGKMVIPYOFHBP-HNNXBMFYSA-N

> <FORMULA>
C18H21NO3

> <MOLECULAR_WEIGHT>
299.37

> <EXACT_MASS>
299.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45688045982875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2S)-3-amino-2-hydroxypropoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2248118030000006

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.568687194682365

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094363976585896

> <JCHEM_PKA_STRONGEST_BASIC>
9.119801006060593

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
86.15920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2S)-3-amino-2-hydroxypropoxy]phenyl}-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01571

> <NAME>
(S)-N-Despropylpropafenone

> <UNII>
9M54HA5P1Q

$$$$