Mrv1652303202018592D          

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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CDB000766

> <DATABASE_NAME>
CDB

> <SMILES>
OC1=CC=C(CCNC(=O)C2=C(C(=O)NCCC3=CC=C(O)C=C3)C(C3=CC=C(O)C(O)=C3)=C3C=C(O)C(O)=CC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)

> <INCHI_KEY>
CLNINZAIEQRASP-UHFFFAOYSA-N

> <FORMULA>
C34H30N2O8

> <MOLECULAR_WEIGHT>
594.62

> <EXACT_MASS>
594.200215934

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
63.093990111467015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.963457369333334

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.07377518061463

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611810643771637

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958315506011691

> <JCHEM_POLAR_SURFACE_AREA>
179.57999999999998

> <JCHEM_REFRACTIVITY>
166.21519999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N2,N3-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000766

> <GENERIC_NAME>
Cannabisin A

$$$$