Mrv1652306031608352D          

 36 38  0  0  0  0            999 V2000
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  2  0  0  0  0
 24 11  1  0  0  0  0
 24 13  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 18  1  0  0  0  0
 29 16  2  0  0  0  0
 29 23  1  0  0  0  0
 30 17  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 33 27  1  0  0  0  0
 34 20  1  0  0  0  0
 34 28  1  0  0  0  0
 35 21  1  0  0  0  0
 35 29  1  0  0  0  0
 36 22  1  0  0  0  0
 36 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044809

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(COC1=CC(OCC(O)COC2=CC=CC=C2CC=C)=CC=C1)COC1=CC=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O6/c1-3-10-23-12-5-7-16-29(23)35-21-25(31)19-33-27-14-9-15-28(18-27)34-20-26(32)22-36-30-17-8-6-13-24(30)11-4-2/h3-9,12-18,25-26,31-32H,1-2,10-11,19-22H2

> <INCHI_KEY>
BXCXZWPOMVONJG-UHFFFAOYSA-N

> <FORMULA>
C30H34O6

> <MOLECULAR_WEIGHT>
490.596

> <EXACT_MASS>
490.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40196388545867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propoxy}phenoxy)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.882474080666667

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.943472564763717

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.34141257343559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3925956202758467

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
140.5884

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propoxy}phenoxy)-3-[2-(prop-2-en-1-yl)phenoxy]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1'-(1,3-phenylenedioxy)bis(3-(2-(prop-2-enyl)phenoxy)propan-2-ol)

$$$$