60407998
  -OEChem-05042406342D

 39 40  0     0  0  0  0  0  0999 V2000
    5.4071   -0.0587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    2.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    3.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    3.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    5.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    5.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    4.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60407998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-ethylacetamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-ethyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3S/c1-4-16-14(18)8-11-9-21-15(17-11)10-5-6-12(19-2)13(7-10)20-3/h5-7,9H,4,8H2,1-3H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UWEVMPJRQWOZDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
306.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  10  8
1  15  8
11  13  8
12  17  8
13  16  8
16  17  8
5  10  8
5  9  8
7  11  8
7  12  8
9  15  8

$$$$