Mrv1572004221603552D          

 50 52  0  0  1  0            999 V2000
    2.8103    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1910   -1.9617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8103   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -0.3117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0958    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.7242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3813    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    0.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    0.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -0.3117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -2.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    0.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 21  1  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 28 16  2  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  1  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 26 33  1  6  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
 34 32  1  4  0  0  0
 35 18  1  0  0  0  0
 35 19  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 29 37  1  1  0  0  0
 30 38  1  4  0  0  0
 39 31  1  0  0  0  0
 40 20  1  0  0  0  0
 40 24  1  0  0  0  0
 45 41  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  2  0  0  0  0
 45 44  2  0  0  0  0
 22 46  1  6  0  0  0
 23 47  1  6  0  0  0
 26 48  1  6  0  0  0
 27 49  1  6  0  0  0
 29 50  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000885

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@](O)(CN1C[C@@]2([H])CCCC[C@@]2([H])C[C@@]1([H])C(O)=NC(C)(C)C)[C@]([H])(CSC1=CC=CC=C1)N=C(O)C1=C(C)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

> <INCHI_KEY>
NQHXCOAXSHGTIA-SKXNDZRYSA-N

> <FORMULA>
C33H49N3O7S2

> <MOLECULAR_WEIGHT>
663.89

> <EXACT_MASS>
663.301193278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09648264815513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[hydroxy(3-hydroxy-2-methylphenyl)methylidene]amino}-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboximidic acid; methanesulfonic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.8762627890458154

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.10974963775637

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.469929784348138

> <JCHEM_PKA_STRONGEST_BASIC>
9.07779384388329

> <JCHEM_POLAR_SURFACE_AREA>
108.88000000000001

> <JCHEM_REFRACTIVITY>
163.7179

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonic acid; nelfinavir mesilate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000885

> <NAME>
Nelfinavir mesylate

> <DRUG_DRUGBANK_ID>
DB00220

> <DRUG_NAME>
Nelfinavir

> <CAS_NUMBER>
159989-65-8

> <UNII>
98D603VP8V

$$$$