5318517
  -OEChem-03022010293D

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    1.4036   -2.0426   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8195    0.3184    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    1.2308   -0.8102 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0322   -0.2856    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

> <INCHI_KEY>
BOJKULTULYSRAS-OTESTREVSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.6766076735972206e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.267134293031674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.6623216726666663

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.523095966386341

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.477875995202613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854554977528654

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
94.93049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$