Mrv1652302241718332D          

 41 41  0  0  1  0            999 V2000
    5.2224   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9849   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803   -2.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -2.7770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6204   -3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7474   -4.9204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.3480    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.6020    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
  7 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  CHG  4  28  -1  29  -1  40   1  41   1
M  END
> <DATABASE_ID>
DBSALT002341

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CC(C)CN(C[C@@H](OP([O-])([O-])=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N3O9PS.2Na/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21;;/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32);;/q;2*+1/p-2/t21-,23-,24+;;/m0../s1

> <INCHI_KEY>
FZMGUXZZROZJIT-KMIZVRHLSA-L

> <FORMULA>
C25H34N3Na2O9PS

> <MOLECULAR_WEIGHT>
629.57

> <EXACT_MASS>
629.15487642

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08046822124216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-amino-N-(2-methylpropyl)-N-[(2R,3S)-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenyl-2-(phosphonooxy)butyl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.918751501181241

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.280487011775452

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226719408768485

> <JCHEM_PKA_STRONGEST_BASIC>
2.447282443018397

> <JCHEM_POLAR_SURFACE_AREA>
183.38000000000002

> <JCHEM_REFRACTIVITY>
142.71099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-amino-N-(2-methylpropyl)-N-[(2R,3S)-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenyl-2-(phosphonooxy)butyl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002341

> <NAME>
Fosamprenavir sodium

> <DRUG_DRUGBANK_ID>
DB01319

> <DRUG_NAME>
Fosamprenavir

> <CAS_NUMBER>
226700-80-7

> <UNII>
XSG28FSA0W

$$$$