17587082
  -OEChem-04242404132D

 50 52  0     0  0  0  0  0  0999 V2000
    9.6448   -1.1058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   -5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -1.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638   -3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705   -4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528   -3.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663   -5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472   -3.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105   -2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   -5.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695   -3.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015   -6.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829   -5.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -5.1140    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 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 12 34  1  0  0  0  0
 14 19  2  0  0  0  0
 14 35  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17587082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuEMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-thiazolyl]acetamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-methoxyphenyl)thiazol-4-yl]-N-veratryl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O4S/c1-25-17-7-5-15(6-8-17)21-23-16(13-28-21)11-20(24)22-12-14-4-9-18(26-2)19(10-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IUYZFVXUKXDFMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
398.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  17  8
1  20  8
11  20  8
12  15  8
14  19  8
15  16  8
16  19  8
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  11  8
7  17  8
9  12  8
9  14  8

$$$$