60542099
  -OEChem-05142401202D

 40 41  0     1  0  0  0  0  0999 V2000
    3.9170    2.3317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.3419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    4.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.1407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    2.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    2.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    5.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60542099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAyF3gKyh5JIFAisAyVyVACC+KBhKjgIiDU2rJgNJqKksRuEMCpk0BGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3S2/c1-9(14(16)18)21-7-11-8-22-15(17-11)10-4-5-12(19-2)13(6-10)20-3/h4-6,8-9H,7H2,1-3H3,(H2,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
SOICYPJSLDCSTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
338.07588479

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N)SCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)N)SCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.07588479

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  18  3
11  16  8
13  15  8
14  19  8
15  17  8
17  19  8
2  12  8
2  16  8
6  11  8
6  12  8
8  13  8
8  14  8

$$$$