Mrv1652306031609112D          

 32 38  0  0  0  0            999 V2000
    9.4579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27  1  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012780

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H14N2O4/c1-27-23(29)15-7-3-11-13-5-9-17-22-18(26(32)28(2)25(17)31)10-6-14(20(13)22)12-4-8-16(24(27)30)21(15)19(11)12/h3-10H,1-2H3

> <INCHI_KEY>
PJQYNUFEEZFYIS-UHFFFAOYSA-N

> <FORMULA>
C26H14N2O4

> <MOLECULAR_WEIGHT>
418.408

> <EXACT_MASS>
418.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
44.267968371223944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,18-dimethyl-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>
3.41

> <JCHEM_LOGP>
3.161110813333334

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.971302514956393

> <JCHEM_POLAR_SURFACE_AREA>
74.76

> <JCHEM_REFRACTIVITY>
119.47979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,18-dimethyl-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>
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-dimethyl-

> <CAS>
5521-31-3

> <SYNONYMS>
2,9-dimethylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone

$$$$