IHX
  Mrv0541 02241213462D          

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M  END
> <DATABASE_ID>
DB07969

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=C(C=C(C=C2N=C1)C(F)(F)F)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3

> <INCHI_KEY>
QNCYYRHIUFGGJX-UHFFFAOYSA-N

> <FORMULA>
C20H19F3N4O

> <MOLECULAR_WEIGHT>
388.3863

> <EXACT_MASS>
388.151095865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7515275432965237

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83631014238915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.070207859666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.753920323612041

> <JCHEM_PKA_STRONGEST_BASIC>
7.484784073175983

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
101.33340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

$$$$