79Z
  Mrv0541 02241213172D          

 31 34  0  0  0  0            999 V2000
    2.1861    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    1.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -1.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -1.9428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -1.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7 28  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 12  2  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 26 24  2  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07238

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(OC2=CC(N(CCO)S(C)(=O)=O)=C(C=C12)C1CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)

> <INCHI_KEY>
WTDWVLJJJOTABN-UHFFFAOYSA-N

> <FORMULA>
C22H23FN2O5S

> <MOLECULAR_WEIGHT>
446.492

> <EXACT_MASS>
446.131170751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1836760590520375e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60691579729564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-2-(4-fluorophenyl)-6-[N-(2-hydroxyethyl)methanesulfonamido]-N-methyl-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.6046104826666665

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978961036002119

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.33788227864454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.634359676214156

> <JCHEM_POLAR_SURFACE_AREA>
99.85000000000001

> <JCHEM_REFRACTIVITY>
114.36509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07238

> <SECONDARY_ACCESSION_NUMBERS>
DB12516

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nesbuvir

> <SYNONYMS>
Nesbuvir

$$$$