Mrv0541 02231217052D          

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M  END
> <DATABASE_ID>
DB03642

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=VBPPNJCVXGAZDD-WOJBJXKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.38432479573602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
526.188605402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H30N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.3743832873333335

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
526.605

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67828268584946

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.028945645484185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0367444749170915

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
136.25149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4R)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide

$$$$