Mrv1652306242018332D          

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M  END
> <DATABASE_ID>
CDB006172

> <DATABASE_NAME>
CDB

> <SMILES>
[H]C(=C(C(O)=NCCC1=CC=C(O)C=C1)C(=C(\[H])C1=CC(OC)=C(O)C=C1)\C(O)=NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+

> <INCHI_KEY>
FGAVHWSCPSBSMG-CZYCKNNWSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.69

> <EXACT_MASS>
624.247166127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.32361376164545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediimidic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.843091384090508

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.266231633640812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432233626609182

> <JCHEM_PKA_STRONGEST_BASIC>
5.4639075417603475

> <JCHEM_POLAR_SURFACE_AREA>
164.56

> <JCHEM_REFRACTIVITY>
177.89620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediimidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006172

> <GENERIC_NAME>
Linoleic acid

$$$$