6869610
  -OEChem-05042419392D

 36 37  0     0  0  0  0  0  0999 V2000
    5.4921    2.5094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    3.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    3.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    3.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443    3.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    3.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146    3.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    1.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839    1.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQIAAAADATF2Aa3FoYIFAiiAjBjJAASWAtwoJANyAAuCJiMLqKkMRqAMCAkyBEIqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(4-methoxyphenyl)-N-[3-(2-methylallylsulfanyl)-1,2,4-triazol-4-yl]methanimine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylthio)-1,2,4-triazol-4-yl]methanimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(4-methoxyphenyl)-<I>N</I>-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine

> <PUBCHEM_IUPAC_NAME>
(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(4-methoxyphenyl)-N-[3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-yl]methanimine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-[3-(2-methylallylthio)-1,2,4-triazol-4-yl]-p-anisylidene-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N4OS/c1-11(2)9-20-14-17-15-10-18(14)16-8-12-4-6-13(19-3)7-5-12/h4-8,10H,1,9H2,2-3H3/b16-8+

> <PUBCHEM_IUPAC_INCHIKEY>
WPTCXMMAUXKQBK-LZYBPNLTSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
288.10448232

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
288.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)CSC1=NN=CN1N=CC2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)CSC1=NN=CN1/N=C/C2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.10448232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
12  14  8
12  15  8
3  11  8
3  18  8
5  11  8
5  6  8
6  18  8
7  10  8
7  9  8
9  14  8

$$$$