53393833
  -OEChem-05032419422D

 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
    3.3566   -0.2642    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
    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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   11.9222    0.2311    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
   10.1901   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1576   -2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2196    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.5768    2.4764    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
    3.7634    0.6494    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
    3.1756    1.4584    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
    2.0000    3.0764    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
   14.7714   -2.1431    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
    9.6803    2.1404    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
   14.6609   -3.7703    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
    6.4947    0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    3.0428    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
    2.5590    1.3936    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
    1.7455   -0.4335    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
    1.9352    3.6930    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
    2.0648    2.4598    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
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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_MARKUP>
3,5-dimethoxy-<I>N</I>-[4-(1-propanoylindol-5-yl)-1,3-thiazol-2-yl]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>
435.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <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>
435.12527733

> <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  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

$$$$