Mrv1718004241818432D          

 49 53  0  0  0  0            999 V2000
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    2.1434   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9129   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0882    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0551    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
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 17  9  1  0  0  0  0
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 22 13  1  0  0  0  0
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 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
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 33 32  1  0  0  0  0
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 46 41  1  0  0  0  0
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 48 44  1  0  0  0  0
 49 42  1  0  0  0  0
 49 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02064

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4.C21H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13;1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24);10-12,16-17,22-23H,4-9,13H2,1-3H3

> <INCHI_KEY>
CLTPUHBYBKHTOT-UHFFFAOYSA-N

> <FORMULA>
C42H58O7

> <MOLECULAR_WEIGHT>
674.919

> <EXACT_MASS>
674.418254208

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41496591912029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.1358497063333335

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.342580356722154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.01559065689106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893308454707734

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
98.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-Hydroxy-THC; 11-nor-9-Carboxy-THC

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02064

> <NAME>
11-Nor-9-carboxy-THC (THC-COOH)

$$$$