121887
  Mrv2104 03092313232D          

 27 28  0  0  0  0            999 V2000
   -4.7488  -21.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499  -21.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350  -22.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186  -21.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214  -21.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368  -20.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085  -20.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925  -21.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795  -20.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634  -21.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825  -19.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495  -20.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655  -21.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785  -20.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945  -21.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950  -21.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101  -22.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240  -21.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183  -20.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025  -20.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463  -19.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407  -22.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647  -22.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298  -20.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633  -20.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635  -19.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238  -19.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  9 10  1  0  0  0  0
 12 21  1  0  0  0  0
  2  3  1  0  0  0  0
 18 22  1  0  0  0  0
  9 11  1  0  0  0  0
  2 23  1  0  0  0  0
  5  6  2  0  0  0  0
 19 24  1  0  0  0  0
 10 12  1  0  0  0  0
  1 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002275

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

> <INCHI_KEY>
OELMAFBLFOKZJD-UHFFFAOYNA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.449

> <EXACT_MASS>
376.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0015837336670147296

> <JCHEM_AVERAGE_POLARIZABILITY>
41.81186808956666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.9637475983333337

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.57808187030167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.976033076010715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725858104017634

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
103.5848

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$