53393833
  -OEChem-05211305172D

 52 55  0     0  0  0  0  0  0999 V2000
    8.2414   -1.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    2.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    0.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    1.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106   -0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -0.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0562   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4520    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4682    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562   -1.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0610   -1.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    1.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0720    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    1.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1781    1.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7714    2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -2.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0576    2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6609    3.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789    3.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -0.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0648   -2.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -3.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -0.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
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  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53393833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgQQAAAADAzF3ga/1/PMFAisAzV3dACC+Kl1KjkJ2DU+bNiMJ/LkvZuEMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[4-[1-(1-oxopropyl)-5-indolyl]-2-thiazolyl]benzamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-dimethoxy-N-[4-(1-propanoylindol-5-yl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethoxy-N-[4-(1-propionylindol-5-yl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O4S/c1-4-21(27)26-8-7-15-9-14(5-6-20(15)26)19-13-31-23(24-19)25-22(28)16-10-17(29-2)12-18(11-16)30-3/h5-13H,4H2,1-3H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IIZCUMCIPCQWPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
435.125277

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.49554

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1C=CC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.125277

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  20  8
1  22  8
10  12  8
10  13  8
11  12  8
11  16  8
13  15  8
14  16  8
18  20  8
23  25  8
23  26  8
25  28  8
26  27  8
27  29  8
28  29  8
6  15  8
6  9  8
7  18  8
7  22  8
9  10  8
9  14  8

$$$$