60428466
  -OEChem-05072401282D

 43 45  0     1  0  0  0  0  0999 V2000
    7.4128    3.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5765    3.6238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    4.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552    1.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8462    1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    3.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  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 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  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 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60428466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADCzF3gayh5LIFAisAyVyVACD+KBnKjhIiL2+rNgNZqKksTuUMCpk1hGqqIew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-thienyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-thienyl)thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O3S2/c1-11(12-6-7-14(22-2)15(9-12)23-3)19-17(21)13-10-25-18(20-13)16-5-4-8-24-16/h4-11H,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CCGMUCNMESHKCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
374.07588479

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CSC(=N2)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CSC(=N2)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.07588479

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  19  8
11  13  8
12  15  8
13  14  8
14  15  8
17  19  8
2  20  8
2  25  8
20  22  8
22  24  8
24  25  8
7  17  8
7  18  8
8  10  3
9  11  8
9  12  8

$$$$