Mrv0541 02241220352D          

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M  END
> <DATABASE_ID>
CHEM026897

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3

> <INCHI_KEY>
PIZIMOGOEZLCMG-UHFFFAOYSA-N

> <FORMULA>
C38H34N2O8

> <MOLECULAR_WEIGHT>
646.6852

> <EXACT_MASS>
646.231516074

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
67.4388223175404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.703786723666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284903248840935

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789507675429325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.345446581627736

> <JCHEM_POLAR_SURFACE_AREA>
140

> <JCHEM_REFRACTIVITY>
182.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bis(5-hydroxynoracronycine)

$$$$