622545
  -OEChem-02011917183D

 43 45  0     0  0  0  0  0  0999 V2000
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    0.3020    2.8006    0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.1335    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.8750   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.3804   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.4118    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -0.7849    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -3.3097   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -2.5555    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.9363   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    1.5364   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.8114    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.3621    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.5827    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    1.4578   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.5582    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    0.3356    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    0.2222   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    0.5635   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721    2.7000   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -0.5181   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -3.6659   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -3.0275   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5407   -3.4347    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -1.8872   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    2.5260   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.7568    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    2.4719    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.1050    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -0.6196    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2503    0.5659   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9081    3.5079    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9846    3.4683    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.5189   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4990   -0.4125   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
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  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=CC(O)=C2C(OC(C)(C)C3=C2C=C(C)C=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3

> <INCHI_KEY>
SVTKBAIRFMXQQF-UHFFFAOYSA-N

> <FORMULA>
C19H22O2

> <MOLECULAR_WEIGHT>
282.383

> <EXACT_MASS>
282.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.481578278971256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6,9-trimethyl-3-propyl-6H-benzo[c]chromen-1-ol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.523593693666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.318551965781628

> <JCHEM_PKA_STRONGEST_BASIC>
-4.922118860962297

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
86.53429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
1

$$$$