Mrv1572004191604112D          

 31 35  0  0  0  0            999 V2000
   -4.0788    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    2.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014735

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC2=C(OC(=N2)C2=CC=C(S2)C2=NC3=C(O2)C=CC(=C3)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3

> <INCHI_KEY>
AIXZBGVLNVRQSS-UHFFFAOYSA-N

> <FORMULA>
C26H26N2O2S

> <MOLECULAR_WEIGHT>
430.57

> <EXACT_MASS>
430.171499259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.69050798749676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
7.579992163666667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.07060668497599398

> <JCHEM_POLAR_SURFACE_AREA>
52.06

> <JCHEM_REFRACTIVITY>
143.59720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-

> <CAS>
7128-64-5

$$$$