Mrv1652306031607092D          

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    1.3184   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
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 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043677

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OC2=CC=C(N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO2/c1-21(2,15-3-9-18(23)10-4-15)16-5-11-19(12-6-16)24-20-13-7-17(22)8-14-20/h3-14,23H,22H2,1-2H3

> <INCHI_KEY>
QGBHQEBQOHITDU-UHFFFAOYSA-N

> <FORMULA>
C21H21NO2

> <MOLECULAR_WEIGHT>
319.404

> <EXACT_MASS>
319.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85646891569939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.019901966666667

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.079662813825749

> <JCHEM_PKA_STRONGEST_BASIC>
4.3030482988731045

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
108.2354

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-{2-[4-(4-Aminophenoxy)phenyl]-2-propanyl}phenol

$$$$