30219
  -OEChem-02011917163D

 53 54  0     1  0  0  0  0  0999 V2000
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   -0.7155    2.7109   -2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.1383    1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1215   -0.1606    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    1.8744   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    1.0797    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    2.0247    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.0792    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.7627   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.9691    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    2.1702   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.5463    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.6836    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -0.8553    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.0469   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    1.6509   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -1.2258    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -2.3540    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847   -2.6117   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.6286   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -2.9695    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -3.9294   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -1.6022   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    0.0601    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.6864    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    2.1748   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.5114    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    2.3111    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.9401    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.5990   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.3596    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    2.6992   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.5827    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    1.2823    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.1498    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -1.5998    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.9006   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.8707   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622   -1.2033    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049   -0.4780   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -3.1280    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -3.3655    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   -2.6430   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1177   -2.2524   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655   -3.9643   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144   -2.9768    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    2.8113   -3.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -3.7688   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -4.6477    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9948   -1.9025   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -0.5926   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3

> <INCHI_KEY>
UVOLYTDXHDXWJU-UHFFFAOYSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.009582974687476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.599667950666665

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466670918233351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.914895724333238

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
99.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabigerol

> <JCHEM_VEBER_RULE>
1

$$$$