51486338
  -OEChem-05092410422D

 49 50  0     1  0  0  0  0  0999 V2000
    5.4071   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    3.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5103    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    3.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    4.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    5.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    6.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    7.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    6.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  9  6  1  1  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 24  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  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
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51486338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-ethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-N-ethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-<I>N</I>-ethylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-ethylpropanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-ethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O4S/c1-5-19-17(23)11(2)20-16(22)9-13-10-26-18(21-13)12-6-7-14(24-3)15(8-12)25-4/h6-8,10-11H,5,9H2,1-4H3,(H,19,23)(H,20,22)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JMLXGRDHKGSCLD-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
377.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)[C@@H](C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  8
1  18  8
14  18  8
15  19  8
15  20  8
19  21  8
20  23  8
21  22  8
22  23  8
9  6  5
8  14  8
8  16  8

$$$$