44015994
  -OEChem-05102412172D

 54 56  0     0  0  0  0  0  0999 V2000
    5.8412   -1.2813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    6.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -6.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -6.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -1.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5322   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    2.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    3.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    6.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -4.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -4.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -3.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -6.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    7.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    7.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    7.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -7.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -7.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -7.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -7.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -7.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -7.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 31  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 22 41  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
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 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44015994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gazl5LIFAisAyVydACC+KllKjkJiJU+LMiMJzqk/RuEMSht1xeIqae66ByOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethoxy-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxo-ethyl]thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dimethoxy-<I>N</I>-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
3,5-dimethoxy-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethoxy-N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-keto-2-(m-anisylamino)ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O5S/c1-28-17-6-4-5-14(7-17)12-23-20(26)10-16-13-31-22(24-16)25-21(27)15-8-18(29-2)11-19(9-15)30-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,26)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IKSNPGNNIXKKCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
441.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CNC(=O)CC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CNC(=O)CC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.13584202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
1  20  8
11  15  8
11  16  8
13  20  8
15  18  8
16  21  8
17  24  8
17  25  8
18  22  8
21  22  8
24  27  8
25  26  8
26  28  8
27  28  8
8  13  8
8  19  8

$$$$