Mrv1652310201622562D          

 31 34  0  0  0  0            999 V2000
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -6.4759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5865   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -2.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3711   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427   -0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9842   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2104   -2.5960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349   -2.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252   -3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4258   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127   -2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11877

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(COC2=CC=C(C=N2)C(=O)N2CCS(=O)(=O)CC2)C(=NO1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3

> <INCHI_KEY>
VCGRFBXVSFAGGA-UHFFFAOYSA-N

> <FORMULA>
C21H20FN3O5S

> <MOLECULAR_WEIGHT>
445.47

> <EXACT_MASS>
445.110770093

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62256898780731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-{[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy}pyridine-3-carbonyl)-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.615066348333333

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3368839975497653

> <JCHEM_POLAR_SURFACE_AREA>
102.6

> <JCHEM_REFRACTIVITY>
111.33629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-{[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy}pyridine-3-carbonyl)-1lambda6-thiomorpholine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11877

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Basmisanil

> <SYNONYMS>
Basmisanil

$$$$