Mrv0541 02241219532D          

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   -0.7125    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7174   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB011510

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+

> <INCHI_KEY>
CHEMZHJQHCVLFI-MKICQXMISA-N

> <FORMULA>
C24H28N2O6

> <MOLECULAR_WEIGHT>
440.4889

> <EXACT_MASS>
440.194736638

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8713069438121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.588963716

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.189739112698744

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.587680337400167

> <JCHEM_PKA_STRONGEST_BASIC>
1.8237274544330115

> <JCHEM_POLAR_SURFACE_AREA>
117.12

> <JCHEM_REFRACTIVITY>
123.98680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,E)-terrestribisamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011510

> <GENERIC_NAME>
Diferuloylputrescine

$$$$