6C3
  Mrv0541 02241213162D          

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M  END
> <DATABASE_ID>
DB07202

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(=C1)C1=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)

> <INCHI_KEY>
QINNOQKHPLWGBK-UHFFFAOYSA-N

> <FORMULA>
C19H13ClN2O2

> <MOLECULAR_WEIGHT>
336.772

> <EXACT_MASS>
336.066555377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3383271656811785e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33956131959695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
3.7183900833333325

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772179578052612

> <JCHEM_PKA_STRONGEST_BASIC>
0.5464177884360026

> <JCHEM_POLAR_SURFACE_AREA>
55.13

> <JCHEM_REFRACTIVITY>
103.99980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE

$$$$