37482
  -OEChem-04241816513D

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M  END
> <DATABASE_ID>
DBMET02063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(CO)CCC3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3

> <INCHI_KEY>
YCBKSSAWEUDACY-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37264175410124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.663385950666666

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.15741868828038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342413799705275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7299672945679365

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
98.50819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-Hydroxy-THC

> <JCHEM_VEBER_RULE>
0

$$$$