Mrv1652306031606392D          

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M  END
> <DATABASE_ID>
CHEM043174

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(CN2C(=O)C3=CC=C4C5=CC=C6C(=O)N(CC7=CC=C(OC)C=C7)C(=O)C7=C6C5=C(C=C7)C5=C4C3=C(C=C5)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H26N2O6/c1-47-23-7-3-21(4-8-23)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-22-5-9-24(48-2)10-6-22)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3

> <INCHI_KEY>
LQDAMBYDGRGJGA-UHFFFAOYSA-N

> <FORMULA>
C40H26N2O6

> <MOLECULAR_WEIGHT>
630.656

> <EXACT_MASS>
630.179086565

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
67.93885698636203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.294714516666667

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.50879104149938

> <JCHEM_POLAR_SURFACE_AREA>
93.22000000000001

> <JCHEM_REFRACTIVITY>
181.63140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,9-bis(p-methoxybenzyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

> <CAS>
83524-75-8

$$$$