5446871
  -OEChem-05211321442D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3301    0.8625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    6.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    2.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002    4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098    2.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1765    2.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917    1.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270    0.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9046    1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    3.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    5.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    6.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    4.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5446871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAAABAAAAHgQYAAAADAzl2AazyIPiBAioAqXSeACSAABlAhANiAEIbMiIJjLAvZmGMQhk1API6Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[[2-[[4-ethyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[[4-ethyl-5-(4-oxo-1-cyclohexa-2,5-dienylidene)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[[2-[[4-ethyl-5-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[2-[[4-ethyl-5-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[[4-ethyl-5-(4-ketocyclohexa-2,5-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O4S/c1-3-25-19(14-8-10-17(26)11-9-14)23-24-21(25)30-13-18(27)22-16-7-5-6-15(12-16)20(28)29-4-2/h5-12,23H,3-4,13H2,1-2H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AMNYHMRNUXUHJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
426.136176

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.48878

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=C2C=CC(=O)C=C2)NN=C1SCC(=O)NC3=CC=CC(=C3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=C2C=CC(=O)C=C2)NN=C1SCC(=O)NC3=CC=CC(=C3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.136176

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  23  8
21  25  8
23  24  8
24  26  8
25  27  8
26  27  8

$$$$