3344
  -OEChem-01162020423D

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   -3.0543    0.4893    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6717    0.0491    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    0.6200   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.0586    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.3108   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -1.0525   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.5840    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.1329    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.1611    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.0193   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -1.5786    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    0.6017   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268   -0.6973   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.0445    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1325   -1.0224   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NCC2(CCN(CCC3=CC=CC=C3)CC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)

> <INCHI_KEY>
FVNFBBAOMBJTST-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O2

> <MOLECULAR_WEIGHT>
260.3315

> <EXACT_MASS>
260.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9894764103897893

> <JCHEM_AVERAGE_POLARIZABILITY>
29.142678595061895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.604863093333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.2889280168664

> <JCHEM_PKA_STRONGEST_BASIC>
8.973262987347749

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
73.72550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

$$$$