1588914
  -OEChem-06191309142D

 61 64  0     0  0  0  0  0  0999 V2000
   14.0368   -3.3429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4819   -3.7050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2458   -1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    3.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6097   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5233   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5406   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2098   -2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0549   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008   -3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9503   -2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9684   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7594   -3.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7774   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6729   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1637   -2.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564   -2.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9693   -0.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1766   -0.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863   -2.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6790   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1589   -2.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162   -2.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6945   -4.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3438   -1.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
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  4 26  1  0  0  0  0
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  5 30  1  0  0  0  0
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  8 22  1  0  0  0  0
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  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  2  0  0  0  0
 10 26  2  0  0  0  0
 11 20  3  0  0  0  0
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 12 38  1  0  0  0  0
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 31 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
1588914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
802

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABmAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB8AAAHgYYAAAADAbl2yaxl4fMFAi+BiNydACz2IthLfkdyBA+T4iMriPlu5uGOCjk3BPo6A+wwMAOgCAAAACACAAAQAAAAQgQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5-[3-[2,4-bis(chloranyl)phenoxy]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-triazol-3-yl]thio]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25Cl2N5O2S2/c1-2-11-32-22(8-5-12-34-20-10-9-16(26)13-19(20)27)30-31-25(32)35-15-23(33)29-24-18(14-28)17-6-3-4-7-21(17)36-24/h2,9-10,13H,1,3-8,11-12,15H2,(H,29,33)

> <PUBCHEM_IUPAC_INCHIKEY>
GDCSCDVKHVBISX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
561.082672

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25Cl2N5O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
562.5343

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C#N)CCCOC4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C#N)CCCOC4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
561.082672

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  26  8
16  17  8
16  18  8
18  19  8
3  17  8
3  19  8
30  32  8
30  33  8
32  34  8
33  35  8
34  36  8
35  36  8
8  22  8
8  26  8
9  10  8
9  22  8

$$$$