Mrv2104 03172310322D          

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    7.2395  -20.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527  -21.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556  -20.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227  -20.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395  -21.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690  -20.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227  -21.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095  -20.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0822  -20.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0928  -20.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5088  -20.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185  -20.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0684  -21.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7884  -20.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
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  6  8  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002273

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(CC\C(O)=C\C(=O)CCC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/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/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13-

> <INCHI_KEY>
PNTMRHGYQCMNCZ-SSZFMOIBSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.417

> <EXACT_MASS>
372.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014835801558695556

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15146447275596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <JCHEM_LOGP>
3.801830063666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.966490333458077

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.891939662220803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.560723474727813

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
104.0704

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$