60542098
  -OEChem-04232420562D

 53 55  0     1  0  0  0  0  0999 V2000
    3.9170    1.3536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.3201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.8851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    5.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    5.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    6.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.1626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3347    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    4.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    4.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    5.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    6.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    5.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    5.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    6.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    6.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    6.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    3.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    2.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    1.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    1.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60542098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJqKksRuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O3S2/c1-13(19(23)21-15-6-4-5-7-15)26-11-16-12-27-20(22-16)14-8-9-17(24-2)18(10-14)25-3/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ITGOMPCYJJDRDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
406.13848504

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1CCCC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1CCCC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.13848504

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  3
17  19  8
2  18  8
2  19  8
20  21  8
20  22  8
21  23  8
22  25  8
23  24  8
24  25  8
7  17  8
7  18  8

$$$$