Mrv0541 02231215202D          

 49 53  0  0  1  0            999 V2000
    4.5080   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8510   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    4.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    3.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
 23  2  1  6  0  0  0
  3 31  2  0  0  0  0
  4 39  2  0  0  0  0
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  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
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 32  9  1  6  0  0  0
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 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01232

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
InChIKey=QWAXKHKRTORLEM-LINFGICFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82916837378781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
670.38426874

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H50N6O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.1554067860000012

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
670.8408

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237090747445006

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60814498158932

> <JCHEM_PKA_STRONGEST_BASIC>
8.474118644309314

> <JCHEM_POLAR_SURFACE_AREA>
166.75

> <JCHEM_REFRACTIVITY>
186.67319999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01232

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Saquinavir

$$$$