D8G
  Mrv0541 02241213332D          

 23 26  0  0  0  0            999 V2000
   -0.4748    1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.9113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07628

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(SC(C)=C2)C2=C1C(=O)N(CC1=CC=CC=C1F)N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3

> <INCHI_KEY>
IEWYEWDDQWYJLU-UHFFFAOYSA-N

> <FORMULA>
C17H14FN3OS

> <MOLECULAR_WEIGHT>
327.376

> <EXACT_MASS>
327.08416098

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.819306403173333e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.6362917541573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.855588078333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4180154766735193

> <JCHEM_POLAR_SURFACE_AREA>
37.6

> <JCHEM_REFRACTIVITY>
89.71010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

$$$$