Mrv1652310201622402D          

 34 37  0  0  0  0            999 V2000
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0875   -3.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3070   -3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 26 33  1  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11701

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1N(CC(=O)NC1=CC=C(C=C1)C1=NOC=N1)C(=O)C1CCS(=O)(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)

> <INCHI_KEY>
MNHNIVNAFBSLLX-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O5S

> <MOLECULAR_WEIGHT>
482.56

> <EXACT_MASS>
482.162391127

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.338306503650735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[N-(2,6-dimethylphenyl)-1-(1,1-dioxo-1lambda6-thian-4-yl)formamido]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.6129528906666657

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.463931546028778

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.186671852548661

> <JCHEM_PKA_STRONGEST_BASIC>
-2.007146550059687

> <JCHEM_POLAR_SURFACE_AREA>
122.47

> <JCHEM_REFRACTIVITY>
140.6136

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[N-(2,6-dimethylphenyl)-1-(1,1-dioxo-1lambda6-thian-4-yl)formamido]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11701

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amenamevir

> <SYNONYMS>
Amenamevir

$$$$