Mrv1652306031608352D          

 55 57  0  0  0  0            999 V2000
  -10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8756    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33 27  1  0  0  0  0
 33 29  2  0  0  0  0
 34 19  1  0  0  0  0
 34 30  2  0  0  0  0
 35 20  1  0  0  0  0
 35 31  2  0  0  0  0
 36 28  2  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 21  1  0  0  0  0
 39 37  2  0  0  0  0
 40 22  1  0  0  0  0
 40 38  2  0  0  0  0
 41 32  1  0  0  0  0
 42 33  1  0  0  0  0
 43  5  1  0  0  0  0
 43  6  1  0  0  0  0
 43 13  1  0  0  0  0
 43 34  1  0  0  0  0
 44  7  1  0  0  0  0
 44  8  1  0  0  0  0
 44 14  1  0  0  0  0
 44 35  1  0  0  0  0
 45  9  1  0  0  0  0
 45 10  1  0  0  0  0
 45 15  1  0  0  0  0
 45 37  1  0  0  0  0
 46 11  1  0  0  0  0
 46 12  1  0  0  0  0
 46 16  1  0  0  0  0
 46 38  1  0  0  0  0
 47 23  1  4  0  0  0
 47 41  2  0  0  0  0
 48 24  1  4  0  0  0
 48 42  2  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 53 25  1  0  0  0  0
 53 39  1  0  0  0  0
 54 26  1  0  0  0  0
 54 40  1  0  0  0  0
 55 36  1  0  0  0  0
 55 51  1  0  0  0  0
 55 52  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044805

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(C)C1=CC(=C(OCCCN=C(O)C2=CC(=CC(=C2)C(O)=NCCCOC2=C(C=C(C=C2)C(C)(C)CC)C(C)(C)CC)S(O)=O)C=C1)C(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N2O6S/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)53-25-17-23-47-41(49)32-27-33(29-36(28-32)55(51)52)42(50)48-24-18-26-54-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52)

> <INCHI_KEY>
UPETWPXBOBKJEQ-UHFFFAOYSA-N

> <FORMULA>
C46H68N2O6S

> <MOLECULAR_WEIGHT>
777.12

> <EXACT_MASS>
776.479809092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47699206560772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulfinobenzene-1,3-dicarboximidic acid

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
10.37731024976178

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.446754969029423

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5774870776330561

> <JCHEM_PKA_STRONGEST_BASIC>
4.971315069001375

> <JCHEM_POLAR_SURFACE_AREA>
120.94000000000003

> <JCHEM_REFRACTIVITY>
230.10049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N3-bis({3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl})-5-sulfinobenzene-1,3-dicarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-bis(3-(2,4-di-tert-pentylphenoxy)propylcarbamoyl)benzenesulfinic acid

$$$$