TC8
  Mrv0541 02241214122D          

 21 23  0  0  0  0            999 V2000
   -1.0434    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.1223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.7652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.7098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08602

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=NC2=CC=CC=C2C(=O)N1C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3

> <INCHI_KEY>
BFNBJSXMXXQLAW-UHFFFAOYSA-N

> <FORMULA>
C15H10F2N2OS

> <MOLECULAR_WEIGHT>
304.315

> <EXACT_MASS>
304.048190052

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.794900401442921e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43040664415337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,6-difluorophenyl)-2-(methylsulfanyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.314399531333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3186547008987146

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
80.41630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

$$$$