2104373
  -OEChem-04182414292D

 46 48  0     0  0  0  0  0  0999 V2000
    7.0014    0.4201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334   -3.9468    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    2.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -1.3012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -0.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -1.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -4.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    3.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    4.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    4.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307    0.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9884   -0.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -2.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594   -2.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -4.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -5.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
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 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
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 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2104373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAAAAAB+AAAHgQYAAAADAzF3wSzkZfNkAiuA6ZyZACT0KtnCLBd2Tm4RNiIKPrgnbGEAYhgmALoyUcciwA+gAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-acetyl-3,5-dimethyl-1<I>H</I>-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O2S2/c1-5-22-17(14-7-6-8-25-14)20-21-18(22)26-9-13(24)16-10(2)15(12(4)23)11(3)19-16/h6-8,19H,5,9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KXYHSWVNVDYDNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
388.10276824

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=NN=C1SCC(=O)C2=C(C(=C(N2)C)C(=O)C)C)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=NN=C1SCC(=O)C2=C(C(=C(N2)C)C(=O)C)C)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.10276824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
2  21  8
2  26  8
21  24  8
24  25  8
25  26  8
5  10  8
5  12  8
6  19  8
6  20  8
7  19  8
7  8  8
8  20  8
9  10  8
9  11  8

$$$$