Mrv0541 02241214212D          

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M  END
> <DATABASE_ID>
DB01346

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
YHRUERMOPBDCFD-UHFFFAOYSA-N

> <FORMULA>
C32H36N4O5

> <MOLECULAR_WEIGHT>
556.652

> <EXACT_MASS>
556.268570282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.994144828212664

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12081320410812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691276

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.69359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01346

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinidine barbiturate

$$$$