51202036
  -OEChem-05241317132D

 52 53  0     0  0  0  0  0  0999 V2000
    5.4345   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    4.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    4.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    6.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    6.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    7.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    6.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    4.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  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 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 14 20  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 34  1  0  0  0  0
 16 38  1  0  0  0  0
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 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51202036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O4S/c1-12(2)20-17(23)10-22(3)18(24)9-14-11-27-19(21-14)13-6-7-15(25-4)16(8-13)26-5/h6-8,11-12H,9-10H2,1-5H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
RJBMPSODDBLETC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
391.156577

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4845

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.156577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  20  8
14  20  8
19  21  8
19  22  8
21  23  8
22  25  8
23  24  8
24  25  8
8  14  8
8  18  8

$$$$