Mrv1652309272007302D          

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M  END
> <DATABASE_ID>
T3D2801

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

> <INCHI_KEY>
CYQFCXCEBYINGO-IAGOWNOFSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.4617

> <EXACT_MASS>
314.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95694121819908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
5.944157107333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342429150192967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893304388168227

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
96.73350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
THC

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2801

> <NAME>
delta9-Tetrahydrocannabinol

> <CAS>
1972-08-3

> <SYNONYMS>
(-)- delta 9-Tetrahydrocannabinol; (-)-delta 1-Tetrahydrocannabinol; (-)-delta 9-THC; (-)-delta 9-trans-Tetrahydrocannabinol; (-)-delta9-trans-Tetrahydrocannabinol; (-)-trans-delta 1-Tetrahydrocannabinol; (-)-trans-delta 9-Tetrahydrocannabinol; (-)-trans-delta 9-THC; (L)-delta 1-Tetrahydrocannabinol; 1-trans-delta 9-Tetrahydrocannabinol; 1-trans-delta-9-Tetrahydrocannabinol; 14C-delta 1-Tetrahydrocannabinol; 3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,D)pyran-1-ol; 6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol; delta 1-Tetrahydrocannabinol; delta 1-THC; delta 9-Tetrahydrocannabinol; delta 9-Thc; delta 9-THC; delta 9-trans-Tetrahydrocannabinol; delta(1)-Tetrahydrocannabinol; delta(9)-THC; delta-9-Tetrahydrocannabinol; delta-9-THC; Dronabinol; Dronabinolum; Exocyclic delta (9)(11)-Tetrahydrocannabiol; L-delta 1-trans-Tetrahydrocannabinol; L-trans-delta 9-Tetrahydrocannabinol; Marinol; Primolut; Tetrahydrocannabinol; THC; trans-delta (-)-9-Tetrahydrocannabinol; trans-delta 9-Tetrahydrocannabinol; Δ9-tetrahydrocannabinol; δ9-Tetrahydrocannabinol

> <TYPES>
Organic Compound; Ether; Drug; Analgesic, Non-Narcotic; Plant Toxin; Antiemetic; Analgesic; Hallucinogen; Psychotropic Drug; Metabolite; Natural Compound; Cannabinoid Receptor Agonist

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