30843
  -OEChem-01162021213D

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    2.7471   -2.5307    0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8050   -0.3091    0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9210    0.7503    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8545   -1.8183   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.7042    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -2.8356   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.0424    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.4070   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6343    2.0025    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    2.3672   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    2.6649   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    0.4347   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.0423    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3605   -0.4994   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5809    0.8529    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3900   -0.3401   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4059    0.5609    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.2295   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    2.2375    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    2.8863   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08997

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CC[C@@](C2CCN(CC3=CC=CC=C3)CC2)(C(=O)N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1

> <INCHI_KEY>
LQQIVYSCPWCSSD-HSZRJFAPSA-N

> <FORMULA>
C23H26N2O2

> <MOLECULAR_WEIGHT>
362.4647

> <EXACT_MASS>
362.199428086

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9784301835195395

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51678226907438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1'-benzyl-3-phenyl-[3,4'-bipiperidine]-2,6-dione

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3830662353333327

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68951715187842

> <JCHEM_PKA_STRONGEST_BASIC>
8.657104590532573

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
106.34

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

$$$$