60542125
  -OEChem-05221306522D

 47 49  0     1  0  0  0  0  0999 V2000
    3.9170    1.6609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.0127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    4.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    5.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    5.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    6.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.4699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3347    2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    5.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    6.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    6.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    5.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    6.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    1.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60542125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJqKksRuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O3S2/c1-11(17(21)19-13-5-6-13)24-9-14-10-25-18(20-14)12-4-7-15(22-2)16(8-12)23-3/h4,7-8,10-11,13H,5-6,9H2,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
OKPWYNPYECKLGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
378.107185

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.50888

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1CC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1CC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.107185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  3
15  17  8
18  19  8
18  20  8
19  21  8
2  16  8
2  17  8
20  23  8
21  22  8
22  23  8
7  15  8
7  16  8

$$$$