1601
  Mrv0541 02231215352D          

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    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01601

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

> <INCHI_KEY>
InChIKey=KJHKTHWMRKYKJE-SUGCFTRWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19510804922831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
628.362470666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H48N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.687642082666667

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MASS>
628.8008

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97623170978601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.392426040910603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5303767692993353

> <JCHEM_POLAR_SURFACE_AREA>
120

> <JCHEM_REFRACTIVITY>
179.3637

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lopinavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01601

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lopinavir

$$$$