250039
  -OEChem-05221308162D

 31 32  0     0  0  0  0  0  0999 V2000
    6.3301   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
250039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwQIAAAADACl2gqyhZAABAiiAiBiQACSDABgKhAYmDg2bJgMJqKksZuKuCDkyBEo6AcggAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethoxy-6-[(4-fluorophenyl)methylsulfanyl]pyridazine

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethoxy-6-[(4-fluorophenyl)methylthio]pyridazine

> <PUBCHEM_IUPAC_NAME>
3-ethoxy-6-[(4-fluorophenyl)methylsulfanyl]pyridazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethoxy-6-[(4-fluorophenyl)methylsulfanyl]pyridazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethoxy-6-[(4-fluorobenzyl)thio]pyridazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13FN2OS/c1-2-17-12-7-8-13(16-15-12)18-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBPPMMOCXNRZCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
264.073262

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
264.318523

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=NN=C(C=C1)SCC2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=NN=C(C=C1)SCC2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
60.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.073262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
12  13  8
14  16  8
15  16  8
4  10  8
4  5  8
5  15  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$