Mrv1909 08192022132D          

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M  END
> <DATABASE_ID>
DBSALT002995

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO.OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H47N5O4.C2H6O.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-2-3;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);3H,2H2,1H3;(H2,1,2,3,4)/t28-,29+,31+,32-,33+;;/m1../s1

> <INCHI_KEY>
QDNVAYDEAGXHTB-NOYQBWMBSA-N

> <FORMULA>
C38H55N5O9S

> <MOLECULAR_WEIGHT>
757.94

> <EXACT_MASS>
757.372049545

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3630376205851609

> <JCHEM_AVERAGE_POLARIZABILITY>
68.55136649565577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide; ethanol; sulfuric acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.809930858

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.19962888378413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.007129051305679

> <JCHEM_PKA_STRONGEST_BASIC>
6.755975173520154

> <JCHEM_POLAR_SURFACE_AREA>
118.02999999999999

> <JCHEM_REFRACTIVITY>
175.89409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002995

> <NAME>
Indinavir sulfate ethanolate

> <DRUG_DRUGBANK_ID>
DB00224

> <DRUG_NAME>
Indinavir

> <UNII>
34OB95C8AE

$$$$