976329
  -OEChem-05102422152D

 28 30  0     0  0  0  0  0  0999 V2000
    3.4782   -3.0867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.3134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    1.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -0.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    2.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    3.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    2.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -0.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
976329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWJEgAAAAAAAAAAAAAAB+AAAHgQIAAAACASl0wKzFYYIFEiuAKtytAST2ItmKLBfiDmmDNiOLrKkvTuHGSjsyRM4qYaYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(2-furyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-thienyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(2-furanyl)-5-(methylthio)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-thiophen-2-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(2-furyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-thienyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N3O2S2/c1-18-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-19-9/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WAZLNMJDGBJWQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
291.01361889

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9N3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
291.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC(=NN1C(=O)C2=CC=CS2)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC(=NN1C(=O)C2=CC=CS2)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.01361889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  12  8
1  18  8
11  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  18  8
3  11  8
3  17  8
5  6  8
5  9  8
6  8  8
7  8  8
7  9  8

$$$$