Mrv2304 09122316492D          

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M  END
> <DATABASE_ID>
DB18119

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(OC)C=C2N=C(OC(=O)C2=C1)C1=CC=CC=C1SC

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4S/c1-4-22-15-9-12-13(10-14(15)21-2)19-17(23-18(12)20)11-7-5-6-8-16(11)24-3/h5-10H,4H2,1-3H3

> <INCHI_KEY>
JTQBMTFVGGUDPN-UHFFFAOYSA-N

> <FORMULA>
C18H17NO4S

> <MOLECULAR_WEIGHT>
343.4

> <EXACT_MASS>
343.087829205

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003144477010542605

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21473447911349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-4H-3,1-benzoxazin-4-one

> <JCHEM_LOGP>
4.026458105333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4982357118266534

> <JCHEM_POLAR_SURFACE_AREA>
57.12

> <JCHEM_REFRACTIVITY>
96.5445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-3,1-benzoxazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18119

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SXR-1096

> <SYNONYMS>
4h-3,1-benzoxazin-4-one, 6-ethoxy-7-methoxy-2-(2-(methylthio)phenyl)-; 6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-bensoxazin-4-one

$$$$