Mrv1572004191602572D          

 34 39  0  0  0  0            999 V2000
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    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3427    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM010349

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+

> <INCHI_KEY>
ORACIQIJMCYPHQ-MDZDMXLPSA-N

> <FORMULA>
C28H18N2O2

> <MOLECULAR_WEIGHT>
414.464

> <EXACT_MASS>
414.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
48.924360785888155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.055866531333332

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4590261331716104

> <JCHEM_POLAR_SURFACE_AREA>
52.06

> <JCHEM_REFRACTIVITY>
145.04620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis-

> <CAS>
1533-45-5

$$$$