Mrv0541 10221219202D          

 25 25  0  0  0  0            999 V2000
    1.8741   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -4.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -2.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
  1 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 14 20  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 18 24  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003824

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CC\C(C)=C\C\C(C)=C\C\C(C)=C\CC1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-17(2)9-10-18(3)11-12-19(4)13-14-20(5)15-16-21-7-6-8-22(24)23(21)25/h6-9,11,13,15,24-25H,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+

> <INCHI_KEY>
FQASEYLIIUVQGW-QIRCYJPOSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.499

> <EXACT_MASS>
340.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.478426768208166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,5E,8E)-3,6,9,12-tetramethyltrideca-2,5,8,11-tetraen-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
6.740119002

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.663643999598339

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206228182645257

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2954389432422575

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
111.8674

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,5E,8E)-3,6,9,12-tetramethyltrideca-2,5,8,11-tetraen-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23434

> <GENERIC_NAME>
3-(all-trans-tetraprenyl)benzene-1,2-diol

$$$$