3003906
  -OEChem-06201305322D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3003906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQYAAAADAjhmAYzCILABACsAyHyGASSAAAgAAkciAEIBIiIIC6IkRGGIAh6qQIIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-benzyl-5-oxo-3-thioxo-1,2,4-triazine-6-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-oxo-2-(phenylmethyl)-3-sulfanylidene-1,2,4-triazine-6-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 2-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazine-6-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-oxidanylidene-2-(phenylmethyl)-3-sulfanylidene-1,2,4-triazine-6-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-5-keto-3-thioxo-1,2,4-triazine-6-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O3S/c1-2-19-12(18)10-11(17)14-13(20)16(15-10)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UDUKSHKZUWJBJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
291.067762

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.32562

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=NN(C(=S)NC1=O)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=NN(C(=S)NC1=O)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.067762

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
13  16  8
15  17  8
16  17  8
5  10  8
5  6  8
6  11  8
7  10  8
7  14  8
9  12  8
9  13  8

$$$$