Mrv1572004221605332D          

 43 44  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3033   -4.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.3858   -4.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 23 27  1  1  0  0  0
 27 25  2  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 25 29  1  4  0  0  0
 35 13  1  0  0  0  0
 35 17  1  0  0  0  0
 21 36  1  6  0  0  0
 36 25  1  0  0  0  0
 24 37  1  6  0  0  0
 38 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 32  2  0  0  0  0
 38 37  1  0  0  0  0
 39 22  1  0  0  0  0
 39 28  1  0  0  0  0
 39 33  2  0  0  0  0
 39 34  2  0  0  0  0
 21 41  1  1  0  0  0
 23 42  1  1  0  0  0
 24 43  1  6  0  0  0
M  CHG  3  29  -1  30  -1  40   2
M  END
> <DATABASE_ID>
DBSALT001228

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N3O9PS.Ca/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/p-2/t21-,23-,24+;/m0./s1

> <INCHI_KEY>
PMDQGYMGQKTCSX-HQROKSDRSA-L

> <FORMULA>
C25H34CaN3O9PS

> <MOLECULAR_WEIGHT>
623.67

> <EXACT_MASS>
623.1379288

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.688949092546935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium N-[(2S,3R)-3-(hydrogen phosphonatooxy)-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]-1-[(3S)-oxolan-3-yloxy]methanecarboximidate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.647485124850519

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8633091835345876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3630201414611753

> <JCHEM_PKA_STRONGEST_BASIC>
2.4289305159290535

> <JCHEM_POLAR_SURFACE_AREA>
186.86999999999995

> <JCHEM_REFRACTIVITY>
155.17360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium N-[(2S,3R)-3-(hydrogen phosphonatooxy)-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]-1-[(3S)-oxolan-3-yloxy]methanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001228

> <NAME>
Fosamprenavir calcium

> <DRUG_DRUGBANK_ID>
DB01319

> <DRUG_NAME>
Fosamprenavir

> <CAS_NUMBER>
226700-81-8

> <UNII>
ID1GU2627N

$$$$