857537
  -OEChem-04262408502D

 48 49  0     0  0  0  0  0  0999 V2000
    4.5981    1.6193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    3.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    4.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    5.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    3.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    6.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    6.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    5.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    4.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970    4.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    5.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725    2.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
857537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYAAAADQzl0waz1ofMFAiqACdydACS2AthIrAdyAA+bIiMLiLEuZuGOCjk3BPI6AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)thio]-N-p-phenetyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N4O2S/c1-5-21-16(12(3)4)19-20-17(21)24-11-15(22)18-13-7-9-14(10-8-13)23-6-2/h7-10,12H,5-6,11H2,1-4H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FZQGWGPIMJDNQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
348.16199719

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC)C(C)C

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.16199719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8
4  13  8
4  9  8
5  6  8
5  9  8
6  13  8

$$$$