Mrv1652310201623162D          

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M  END
> <DATABASE_ID>
DB12051

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC=C2NC(=NS(=O)(=O)C2=C1)C1=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2N(CC2=CC=C(F)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1

> <INCHI_KEY>
DEKOYVOWOVJMPM-RLHIPHHXSA-N

> <FORMULA>
C25H25FN4O6S2

> <MOLECULAR_WEIGHT>
560.62

> <EXACT_MASS>
560.119955052

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.98112090537653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.0^{2,7}]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
0.7772164693333335

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.278808395267275

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.502400864225763

> <JCHEM_PKA_STRONGEST_BASIC>
0.6852534743539451

> <JCHEM_POLAR_SURFACE_AREA>
145.23999999999998

> <JCHEM_REFRACTIVITY>
138.60539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.0^{2,7}]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12051

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Setrobuvir

> <SYNONYMS>
Setrobuvir

$$$$