1319
  Mrv0541 02231215222D          

 39 41  0  0  1  0            999 V2000
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    3.3810    1.9964    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    3.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6185   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    4.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
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 15  3  1  1  0  0  0
 22  4  1  6  0  0  0
  4 27  1  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01319

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
MLBVMOWEQCZNCC-OEMFJLHTSA-N

> <FORMULA>
C25H36N3O9PS

> <MOLECULAR_WEIGHT>
585.607

> <EXACT_MASS>
585.190986967

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9129066578558356

> <JCHEM_AVERAGE_POLARIZABILITY>
57.529565260721945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S)-1-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.918751501181241

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.280487011775452

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226719408768483

> <JCHEM_PKA_STRONGEST_BASIC>
2.447282443018397

> <JCHEM_POLAR_SURFACE_AREA>
177.72000000000003

> <JCHEM_REFRACTIVITY>
144.95439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01319

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosamprenavir

> <SYNONYMS>
FOS-APV; Fosamprenavir

> <PRODUCTS>
Fosamprenavir Calcium; Lexiva; Telzir

> <SALTS>
Fosamprenavir calcium; Fosamprenavir sodium

$$$$