Mrv2304 05082321332D          

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M  END
> <DATABASE_ID>
DB17757

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@](CN1C=NN=N1)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(C=N1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m1/s1

> <INCHI_KEY>
UDGASIIGNCBLSI-PMERELPUSA-N

> <FORMULA>
C31H20F4N6O2

> <MOLECULAR_WEIGHT>
584.535

> <EXACT_MASS>
584.15838656

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7102024416494732

> <JCHEM_AVERAGE_POLARIZABILITY>
56.92207768533382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(2-{6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile

> <JCHEM_LOGP>
5.793283594

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
109.74000000000001

> <JCHEM_REFRACTIVITY>
155.81779999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2-{6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxymethyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17757

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VT-1598

> <SYNONYMS>
4-((4-(2-(6-((2r)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1h-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)benzonitrile; Benzonitrile, 4-((4-(2-(6-((2r)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1h-tetrazol-1-yl)propyl)-3-pyridinyl)ethynyl)phenoxy)methyl)-

$$$$