Mrv1652306031607482D          

 25 28  0  0  0  0            999 V2000
    2.5195    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044151

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC2(CC(C)(C)C3=CC(O)=C(O)C=C23)C2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3

> <INCHI_KEY>
POFMQEVZKZVAPQ-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.419

> <EXACT_MASS>
340.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.40516453469563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,3',3'-tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-5,5',6,6'-tetrol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.711368178666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776313707960535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17237991211221

> <JCHEM_PKA_STRONGEST_BASIC>
-6.264018279076663

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
107.76229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,3',3'-tetramethyl-2H,2'H-1,1'-spirobi[indene]-5,5',6,6'-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1'-Spirobi(indane-5,6-diol), 3,3,3',3'-tetramethyl-

> <CAS>
122465-36-5

$$$$