Mrv1902 02031922232D          

 56 59  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT002836

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC3=C(C=CC=C3)C=C1)[C@@H](C2)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O5.CH4O3S/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;1-5(2,3)4/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);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1

> <INCHI_KEY>
IRHXGOXEBNJUSN-YOXDLBRISA-N

> <FORMULA>
C39H54N6O8S

> <MOLECULAR_WEIGHT>
766.96

> <EXACT_MASS>
766.372383897

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80501883961082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediamide; methanesulfonic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.1554067860000012

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237090747446972

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.608144981559613

> <JCHEM_PKA_STRONGEST_BASIC>
8.474118686853256

> <JCHEM_POLAR_SURFACE_AREA>
166.75

> <JCHEM_REFRACTIVITY>
186.67319999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saquinavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002836

> <NAME>
Saquinavir mesylate

> <DRUG_DRUGBANK_ID>
DB01232

> <DRUG_NAME>
Saquinavir

> <CAS_NUMBER>
149845-06-7

> <UNII>
UHB9Z3841A

$$$$