Mrv1909 12181922072D          

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M  END
> <DATABASE_ID>
DB02704

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]([C@H](O)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1

> <INCHI_KEY>
GQKBYZPVKVXMJL-LAFNQVRVSA-N

> <FORMULA>
C40H44N2O6

> <MOLECULAR_WEIGHT>
648.7872

> <EXACT_MASS>
648.31993715

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.416678561759275e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97704231340853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.693756718

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.005747793706634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.499658934894825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7497955405640855

> <JCHEM_POLAR_SURFACE_AREA>
139.12

> <JCHEM_REFRACTIVITY>
183.75259999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02704

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4R,5R)-3,4-Dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide

> <SYNONYMS>
Diol-Based HIV-1 protease inhibitor 4

$$$$