102669
  -OEChem-10061700213D

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   -1.0288    2.1887    1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    0.1259   -0.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9188   -0.6772   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.0987   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.2517   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6900    2.7831    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.9142    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -1.7045   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -1.4719    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.3553   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.8126    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -2.6028   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.3358    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.3460   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -2.6568   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2813   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3789    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0976   -1.6805   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13413

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCC1(CCC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)

> <INCHI_KEY>
BFMBKRQFMIILCH-UHFFFAOYSA-N

> <FORMULA>
C17H24N2O2

> <MOLECULAR_WEIGHT>
288.391

> <EXACT_MASS>
288.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.571535091532866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(diethylamino)ethyl]-3-phenylpiperidine-2,6-dione

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.9964788992050821

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69953099890089

> <JCHEM_PKA_STRONGEST_BASIC>
9.956061195307244

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
83.80660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenglutarimide

> <JCHEM_VEBER_RULE>
0

$$$$