977140
  -OEChem-05092417182D

 35 37  0     0  0  0  0  0  0999 V2000
    6.5856   -1.4975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    2.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924    1.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731    3.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    4.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -1.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -1.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
977140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQIAAAADAShmwKzFoYIFEiqAqtytASS2AtmIKAfiCGmDNiOLraEvTuHOWju6RMYqYeY2SKOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FLJAMCIHLYTQCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
315.06776246

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CO3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CO3)SC

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.06776246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  15  8
13  16  8
14  18  8
15  17  8
16  17  8
18  19  8
19  20  8
2  14  8
2  20  8
5  12  8
5  6  8
6  10  8
7  10  8
7  12  8
8  11  8
8  13  8

$$$$