60611996
  -OEChem-04252405012D

 46 47  0     0  0  0  0  0  0999 V2000
    6.3301    2.4420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.5353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    3.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856    5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    3.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2520    4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    5.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    5.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60611996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAAAAADAzF3gayh5MIFAisAyVyVACC+aBhKjgIiBQerIgNJiKksRuEMCpkxhGKqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-methylthiazol-2-yl)sulfanyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-2-thiazolyl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-<I>N</I>-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-2-[(4-methylthiazol-2-yl)thio]-N-veratryl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O3S2/c1-5-19(16(20)11-24-17-18-12(2)10-23-17)9-13-6-7-14(21-3)15(8-13)22-4/h6-8,10H,5,9,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MAYFHGLRGFGTPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
366.10718492

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CSC2=NC(=CS2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CSC2=NC(=CS2)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.10718492

> <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>
12  15  8
13  18  8
15  17  8
17  18  8
2  19  8
2  23  8
22  23  8
7  19  8
7  22  8
9  12  8
9  13  8

$$$$