Mrv1909 04202016032D          

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M  END
> <DATABASE_ID>
DB15675

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12COCCN1C(=O)C1=C(O)C(=O)C=CN1N2[C@@H]1C2=C(SCC3=C1C=CC(F)=C3F)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1

> <INCHI_KEY>
FIDLLEYNNRGVFR-CTNGQTDRSA-N

> <FORMULA>
C24H19F2N3O4S

> <MOLECULAR_WEIGHT>
483.49

> <EXACT_MASS>
483.106433604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005674207346877914

> <JCHEM_AVERAGE_POLARIZABILITY>
45.52856171419015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.791228073666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.245816608995238

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8403983898601729

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000002

> <JCHEM_REFRACTIVITY>
124.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15675

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Baloxavir

> <SYNONYMS>
Baloxavir

$$$$