Mrv1572004121621402D          

 44 45  0  0  0  0            999 V2000
    2.5096    0.7285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    1.1379    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.3216    2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1968    1.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1871    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    1.8932    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8985    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    2.8630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.9897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    1.7470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    2.0833    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6617    2.1905    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.7513   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11  8  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 14 21  1  0  0  0  0
 15  1  2  0  0  0  0
 16  1  2  0  0  0  0
 17  4  1  0  0  0  0
 18 11  1  0  0  0  0
 19  3  2  0  0  0  0
 20  5  1  0  0  0  0
 21 20  2  0  0  0  0
 22 23  2  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 25  6  1  0  0  0  0
 26  6  1  0  0  0  0
 12 27  1  6  0  0  0
 28 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 35  1  0  0  0  0
 10 33  1  6  0  0  0
 12 34  1  1  0  0  0
 35 36  2  0  0  0  0
 36 20  1  0  0  0  0
 37 31  1  0  0  0  0
 38 31  2  0  0  0  0
 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 41 39  1  0  0  0  0
 42 38  1  0  0  0  0
 43 37  2  0  0  0  0
 44 42  2  0  0  0  0
 18  9  2  0  0  0  0
 14 32  2  0  0  0  0
  7 12  1  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  4   5  -1  17  -1  29   1  30   1
M  END
> <DATABASE_ID>
DBSALT001882

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CCC[C@@]1(CCC2=CC=CC=C2)CC([O-])=C([C@H](CC)C2=CC=CC([N-]S(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H32F3N2O5S.2Na/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;;/h5-14,18,20,25H,3-4,15-17,19H2,1-2H3,(H,37,38);;/q-1;2*+1/p-1/t25-,30-;;/m1../s1

> <INCHI_KEY>
ZBWMQTUSVWBMQE-KPHXKKTMSA-M

> <FORMULA>
C31H31F3N2Na2O5S

> <MOLECULAR_WEIGHT>
646.63

> <EXACT_MASS>
646.17011633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.62792574606914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-[3-({[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}azanidyl)phenyl]propyl]-3,6-dihydro-2H-pyran-4-olate

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
7.138675971333333

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9755552212329714

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429634397020796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.306793695425529

> <JCHEM_POLAR_SURFACE_AREA>
105.62

> <JCHEM_REFRACTIVITY>
164.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2R)-6-oxo-2-(2-phenylethyl)-2-propyl-5-[(1R)-1-(3-{[5-(trifluoromethyl)pyridin-2-ylsulfonyl]azanidyl}phenyl)propyl]-3H-pyran-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001882

> <NAME>
Tipranavir disodium

> <DRUG_DRUGBANK_ID>
DB00932

> <DRUG_NAME>
Tipranavir

> <CAS_NUMBER>
191150-83-1

> <UNII>
9BAN2XG1ZW

$$$$