Mrv0541 07091309062D          

 24 27  0  0  0  0            999 V2000
    7.4913   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -2.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
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 16 12  2  0  0  0  0
 17 14  1  0  0  0  0
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 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 14  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00126

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC(O)=C2C3C4OC4(C)CCC3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3

> <INCHI_KEY>
VSQGBNUBIDZRPJ-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012553246516988925

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59836616249879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.0^{2,7}.0^{13,15}]pentadeca-2,4,6-trien-3-ol

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.121329329

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.900698416633276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142420664829111

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
95.41699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00126

> <NAME>
9-alpha,10-alpha-epoxyhexahydrocannabinol

$$$$