25229546
  -OEChem-10051721243D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.8409   -2.7543    0.2608 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.5048    1.8757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.0668   -2.1051 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.1974   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.0865   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.7063   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    0.6723   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.2112   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.0127   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.6724   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.3999    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    1.6821   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.0094    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -0.2986   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.9976   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    1.3440   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    0.0050   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002    1.2979    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.0100   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    0.7882   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -2.7326    2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    2.7325   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -2.0387   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    2.1246   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -0.2590   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    1.9193    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -0.4071   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    1.0126   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -3.5356    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.7799    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -2.8883    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BFNBJSXMXXQLAW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$