701
  Mrv0541 02231214562D          

 35 37  0  0  1  0            999 V2000
    3.7935   -1.1931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.0345    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
    4.6185   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1069    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
    3.7935    3.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515    1.2819    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
    1.6500    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    4.5774    0.0000 C   0  0  0  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
    3.0398    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8694    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
    7.3659    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
 11  2  1  1  0  0  0
 17  3  1  6  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 24  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 35  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00701

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN(C[C@@H](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/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
YMARZQAQMVYCKC-OEMFJLHTSA-N

> <FORMULA>
C25H35N3O6S

> <MOLECULAR_WEIGHT>
505.627

> <EXACT_MASS>
505.224656557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.403846352264946e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
53.571101275153275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.426952677

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.241567005895979

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.614255356778303

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099248148067

> <JCHEM_POLAR_SURFACE_AREA>
131.19

> <JCHEM_REFRACTIVITY>
134.0815

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00701

> <SECONDARY_ACCESSION_NUMBERS>
APRD00605

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amprenavir

> <SYNONYMS>
(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate; Amprenavir; Amprénavir; Amprenavirum

> <PRODUCTS>
Agenerase

> <INTERNATIONAL_BRANDS>
Agemerase; Prozei

$$$$