Mrv1652306031608412D          

 60 65  0  0  0  0            999 V2000
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    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
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 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
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 60 52  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044936

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(O)=NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(C=C1)C1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(C=C1)N=C(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H60N2O6/c1-3-5-7-9-11-13-15-17-19-29-43(55)53-41-33-31-35(45-47(41)51(59)39-27-23-21-25-37(39)49(45)57)36-32-34-42(54-44(56)30-20-18-16-14-12-10-8-6-4-2)48-46(36)50(58)38-26-22-24-28-40(38)52(48)60/h21-28,31-34H,3-20,29-30H2,1-2H3,(H,53,55)(H,54,56)

> <INCHI_KEY>
ZKKKLLCZQLMYEQ-UHFFFAOYSA-N

> <FORMULA>
C52H60N2O6

> <MOLECULAR_WEIGHT>
809.06

> <EXACT_MASS>
808.44513766

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
98.57906018262454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4'-[(1-hydroxydodecylidene)amino]-9,9',10,10'-tetraoxo-9H,9'H,10H,10'H-[1,1'-bianthracene]-4-yl}dodecanimidic acid

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
14.845033434666664

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.346561441313701

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.69240210131925

> <JCHEM_PKA_STRONGEST_BASIC>
0.4259529125514831

> <JCHEM_POLAR_SURFACE_AREA>
133.45999999999998

> <JCHEM_REFRACTIVITY>
244.68820000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4'-[(1-hydroxydodecylidene)amino]-9,9',10,10'-tetraoxo-[1,1'-bianthracene]-4-yl}dodecanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
dodecanamide, N,N'-(9,9',10,10'-tetrahydro-9,9',10,10'-tetraoxo(1,1'-bianthracene)-4,4'-diyl)bis-

> <CAS>
136897-58-0

$$$$