Mrv1909 03042305452D          

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   -0.2934    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1355    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17584

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC=C1N1CCN(CC2=CC=C(COC3=CC=CC4=C3CN([C@H]3CCC(=O)NC3=O)C4=O)C=C2)CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1

> <INCHI_KEY>
YTINZZFBHWSAGL-NDEPHWFRSA-N

> <FORMULA>
C32H30FN5O4

> <MOLECULAR_WEIGHT>
567.621

> <EXACT_MASS>
567.228182629

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.601790047008373

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67330659662146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({4-[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}oxy)methyl]phenyl}methyl)piperazin-1-yl]-3-fluorobenzonitrile

> <JCHEM_LOGP>
3.366310326333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.03263129837103

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611536718632797

> <JCHEM_PKA_STRONGEST_BASIC>
7.17937732097939

> <JCHEM_POLAR_SURFACE_AREA>
105.97999999999999

> <JCHEM_REFRACTIVITY>
155.70279999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17584

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mezigdomide

> <SYNONYMS>
4-(4-((4-(((2-((3s)-2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1h-isoindol-4- yl)oxy)methyl)phenyl)methyl)piperazin-1-yl)-3-fluorobenzonitrile; Benzonitrile, 4-(4-((4-(((2-((3s)-2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1h-isoindol-4-yl)oxy)methyl)phenyl)methyl)-1-piperazinyl)-3-fluoro-

$$$$