Mrv1652306031607502D          

 33 38  0  0  0  0            999 V2000
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   -8.4161    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7016    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7016    0.3020    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
   -2.4176    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044169

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(OC(=N2)C2=CC=C(C=CC3=CC=C(C=C3)C3=NC4=CC=CC=C4O3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3

> <INCHI_KEY>
SOTPOQQKAUOHRO-UHFFFAOYSA-N

> <FORMULA>
C29H20N2O2

> <MOLECULAR_WEIGHT>
428.491

> <EXACT_MASS>
428.152477892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
51.35989405143448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-5-methyl-1,3-benzoxazole

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
7.569287920666666

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7224879142972213

> <JCHEM_POLAR_SURFACE_AREA>
52.06

> <JCHEM_REFRACTIVITY>
150.08740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-5-methyl-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(2-Benzoxazolyl)-4'-(5-methyl-2-benzoxazolyl)stilbene

> <CAS>
5242-49-9

$$$$