654376
  -OEChem-10051721063D

 37 40  0     0  0  0  0  0  0999 V2000
    4.1107   -1.8436    0.3822 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -2.2530   -0.4359 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    2.1535   -0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    1.3999   -0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -0.1211   -1.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.4522   -1.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.6054   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.5749    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821   -0.7053   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -0.7287    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    0.9836   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.7183    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -1.7408   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -0.5248    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.8402   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.0592   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    0.1011   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -0.8265    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -1.0762    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.3205    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -1.0336    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    1.3632    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    0.1860    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    1.6555    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -2.7926   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    3.2270   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    3.1918    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    3.1709    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.7450   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325    0.9917   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -1.3828    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    0.0935    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -1.4191    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.2458   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415   -1.9502    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    2.3129    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611    0.2192    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$