6882260
  -OEChem-04162413332D

 33 34  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
    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
    2.8660   -2.2694    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
    4.5411    2.8184    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
    6.2353    3.1785    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   -3.7694    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
    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
    2.3334    2.6268    0.0000 H   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
    7.3152    2.2630    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
    8.5191    3.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  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
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6882260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQIAAAADATF2Aa3FoYIFAiiAjBjJAASWAtwoJANyAAuCJiMLqKEMRqAMCAkyBEIqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+

> <PUBCHEM_IUPAC_INCHIKEY>
VMCBRVRDYZAYNS-OQLLNIDSSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
274.08883226

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
274.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=NN2C=NN=C2SCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)/C=N/N2C=NN=C2SCC=C

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.08883226

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

$$$$