Mrv1652310211603012D          

 24 27  0  0  0  0            999 V2000
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   -2.9557   -4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1307   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0862   -2.4705    0.0000 N   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
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    0.7145   -0.4125    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
    2.1434   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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  9 14  1  0  0  0  0
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 19 20  2  0  0  0  0
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 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12888

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3

> <INCHI_KEY>
KSGCNXAZROJSNW-UHFFFAOYSA-N

> <FORMULA>
C19H15NO3S

> <MOLECULAR_WEIGHT>
337.39

> <EXACT_MASS>
337.077264521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96788720497304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.683418127333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4308956442628435

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
102.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12888

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ezutromid

> <SYNONYMS>
5-(Ethylsulfonyl)-2-(naphthalen-2-yl)benzo(d)oxazole; Benzoxazole, 5-(ethylsulfonyl)-2-(2-naphthalenyl)-; Ezutromid

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