60423858
  -OEChem-05092406152D

 46 47  0     0  0  0  0  0  0999 V2000
    3.9170    1.2969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    4.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    5.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    5.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    3.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    6.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    7.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    6.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.9276    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 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  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 20  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 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 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>
60423858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLQ+rJgNJqKksRuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylsulfanyl]-N-propyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]-N-propylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-<I>N</I>-propylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-propylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-propyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]-N-propyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O3S2/c1-4-7-18-16(20)11-23-9-13-10-24-17(19-13)12-5-6-14(21-2)15(8-12)22-3/h5-6,8,10H,4,7,9,11H2,1-3H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SXYKTCJTEZFTPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
366.10718492

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)CSCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)CSCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <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>
10  14  8
10  16  8
12  21  8
14  17  8
16  22  8
17  19  8
19  22  8
2  11  8
2  21  8
7  11  8
7  12  8

$$$$