11483754
  -OEChem-10061700043D

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M  END
> <DATABASE_ID>
DB05959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C=C2CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3C2=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1

> <INCHI_KEY>
YQJWOUQGXATDAE-ACNBBOPNSA-N

> <FORMULA>
C20H25NO2

> <MOLECULAR_WEIGHT>
311.425

> <EXACT_MASS>
311.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.230955672397165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S,11S,15R)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,13-tetraene-5-carboxamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.6109250890000006

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.8940954271789

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7962831977468973

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
93.06649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,11S,15R)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6,13-tetraene-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$