932
  Mrv0541 02231215072D          

 42 45  0  0  1  0            999 V2000
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    1.6500   -3.7530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5094    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5574    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
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 10 31  1  0  0  0  0
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 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00932

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@@]1(CCC2=CC=CC=C2)CC(=O)C([C@H](CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)=C(O)O1

> <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/h5-14,18,20,25,36,38H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1

> <INCHI_KEY>
InChIKey=NZPXPXAGXYTROM-FYBSXPHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.306488222530206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
602.206227481

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H33F3N2O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
7.814358602666668

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
602.664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.837460347555121

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.956315951648602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2995759069429247

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
163.55739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tipranavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00932

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tipranavir

> <BRANDS>
Aptivus

$$$$