63047698
  -OEChem-04252407582D

 36 37  0     1  0  0  0  0  0999 V2000
    7.9128    2.9852    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
    6.4347    3.6433    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
    7.2437    2.2420    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
    5.4641   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.8512    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
    7.3726    1.6356    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
    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
    7.6650    4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63047698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3ga2h5LIFAisAyVzVACC+KB3KjgIyJWerMgNZiKksTuUMCpk1hGKqIew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O3S/c1-9(16-14(17)11-7-20-8-15-11)10-4-5-12(18-2)13(6-10)19-3/h4-9H,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IHHXWMVSIWRBCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
292.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.36

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

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

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  17  8
1  20  8
10  12  8
11  14  8
12  13  8
13  14  8
16  17  8
6  16  8
6  20  8
7  9  3
8  10  8
8  11  8

$$$$