11601669
  -OEChem-06071811573D

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    1.2555    0.2402   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1859   -0.1824    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -1.2827    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -1.0557   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -1.7364   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.1015   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    1.7511    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8253   -1.0879   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -2.9960   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.9408    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -0.1515   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    1.0384   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.2148   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    1.4790   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -0.2876   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.1549    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    0.0460    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.5331    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.8924   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.6440    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.2783    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -2.1363    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -0.9330    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -1.4282   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -3.2594   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -3.8346   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -2.8788   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    3.6096    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    2.6264    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    3.5211    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.8714   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -2.1413    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    2.1359   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.6449   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793    0.3023   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14050

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCC)C=C1O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1

> <INCHI_KEY>
REOZWEGFPHTFEI-JKSUJKDBSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03538928416489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.436063796666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.584308311904227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12923170318424

> <JCHEM_PKA_STRONGEST_BASIC>
-5.723957169761687

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.3289

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$