Mrv0541 09031308382D          

 25 27  0  0  1  0            999 V2000
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    8.4043   -6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -6.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6989   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -5.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833   -4.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1200   -4.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -4.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8289   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2569   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   -7.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3901   -7.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3657   -5.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587   -6.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -7.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00470

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.004524819778073779

> <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_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00470

> <SECONDARY_ACCESSION_NUMBERS>
APRD00571

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Dronabinol

> <SYNONYMS>
.DELTA.1-THC; (-)-delta9-trans-Tetrahydrocannabinol; 1-trans-delta-9-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-9-tetrahydrocannabinol; delta-9-THC; delta(1)-tetrahydrocannabinol; delta(9)-THC; delta9-tetrahydrocannabinol; Dronabinol; Dronabinolum; Tetrahydrocannabinol; THC; Δ9-tetrahydrocannabinol

> <PRODUCTS>
Dronabinol; Marinol; Marinol Cap 10mg; Sativex; Syndros

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