Mrv0541 05041412122D          

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M  END
> <DATABASE_ID>
DB00932

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1

> <INCHI_KEY>
SUJUHGSWHZTSEU-FYBSXPHGSA-N

> <FORMULA>
C31H33F3N2O5S

> <MOLECULAR_WEIGHT>
602.664

> <EXACT_MASS>
602.206227481

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9793196499581511

> <JCHEM_AVERAGE_POLARIZABILITY>
60.870599181758486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.138675971333333

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.176697930820934

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.959012616983649

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3068735009068

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
154.57229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00932

> <SECONDARY_ACCESSION_NUMBERS>
APRD01306

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tipranavir

> <SYNONYMS>
Tipranavir

> <PRODUCTS>
Aptivus

> <SALTS>
Tipranavir disodium

$$$$