645727
  -OEChem-05072418102D

 40 42  0     0  0  0  0  0  0999 V2000
    3.7320    0.6374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    4.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.7307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    4.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    3.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    3.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    3.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    3.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    4.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    4.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    4.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  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  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHwQIAAAADATl2w6zFIcMFEiqAqpypACS2AtkILAdyCEuDNiMLrqkvRuGOSjmyBOIqYesiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-ethyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-ethyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-ethyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KYNCAVWXFPWLDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
345.09472610

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=C(OC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=C(OC=C3)C

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.09472610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  12  8
10  14  8
14  17  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  12  8
3  17  8
5  11  8
5  8  8
6  7  8
6  8  8
7  11  8

$$$$