220
  Mrv0541 02231214312D          

 42 45  0  0  1  0            999 V2000
    3.7935    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5654   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
 20  3  1  6  0  0  0
  4 27  2  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21  8  1  6  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  6  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  6  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00220

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O4S/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/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)/t22-,23+,26-,27-,29+/m0/s1

> <INCHI_KEY>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

> <FORMULA>
C32H45N3O4S

> <MOLECULAR_WEIGHT>
567.782

> <EXACT_MASS>
567.313077633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9324484208965914

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80887390066656

> <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-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.718828143647705

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.13390296436287

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.317773750807884

> <JCHEM_PKA_STRONGEST_BASIC>
8.177132490975124

> <JCHEM_POLAR_SURFACE_AREA>
101.89999999999999

> <JCHEM_REFRACTIVITY>
162.67449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00220

> <SECONDARY_ACCESSION_NUMBERS>
APRD00003

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nelfinavir

> <SYNONYMS>
Nelfinavir

> <PRODUCTS>
Viracept; Viracept -250mg; Viracept -50mg

> <SALTS>
Nelfinavir mesylate

$$$$