60619825
  -OEChem-05032421132D

 52 54  0     0  0  0  0  0  0999 V2000
    6.7796   -2.3441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -2.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -3.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    2.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    1.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    3.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    1.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    2.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    3.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    4.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    4.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    3.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054    0.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    3.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    3.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -1.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -1.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -3.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252   -4.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -3.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
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 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60619825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgBwAAAHgQAAAAADQzF3geyj5MIFAisAyVyVACC+KBhKjgIiDU+rJgdJrqk9RukMCpkxhGuqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-ethyl-N-(2-ethylbutyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-ethyl-N-(2-ethylbutyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-<I>N</I>-ethyl-<I>N</I>-(2-ethylbutyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethyl-N-(2-ethylbutyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethyl-N-(2-ethylbutyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-ethyl-N-(2-ethylbutyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O3S/c1-4-14(5-2)11-22(6-3)19(23)10-16-12-26-20(21-16)15-7-8-17-18(9-15)25-13-24-17/h7-9,12,14H,4-6,10-11,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DQTNZLJPEPMLFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
374.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)CN(CC)C(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)CN(CC)C(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.16641387

> <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>
1  18  8
1  19  8
17  18  8
20  21  8
20  24  8
21  22  8
22  23  8
23  25  8
24  25  8
6  17  8
6  19  8

$$$$