Mrv1909 12072114142D          

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M  END
> <DATABASE_ID>
DBSALT003213

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CO.[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N3O7S.C3H8O2/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-3(5)2-4/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3-5H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1

> <INCHI_KEY>
LMVMDGVDHYKETG-VBTXLZOXSA-N

> <FORMULA>
C30H45N3O9S

> <MOLECULAR_WEIGHT>
623.76

> <EXACT_MASS>
623.287651215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9966794990579185

> <JCHEM_AVERAGE_POLARIZABILITY>
57.355917427398225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]carbamate; propane-1,2-diol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.8168176063333332

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23135852263432

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588299257233066

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099633984333

> <JCHEM_POLAR_SURFACE_AREA>
140.42

> <JCHEM_REFRACTIVITY>
142.34060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanediol; darunavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003213

> <NAME>
Darunavir propylene glycolate

> <DRUG_DRUGBANK_ID>
DB01264

> <DRUG_NAME>
Darunavir

> <CAS_NUMBER>
1447721-06-3

> <UNII>
6M6D7F3VC7

$$$$