53377439
  -OEChem-05132421222D

 55 58  0     0  0  0  0  0  0999 V2000
    6.1105   -0.8941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8373   -5.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6215    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -3.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5267   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158   -5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749   -1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865   -0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1405   -4.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472   -3.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5682    1.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5982    5.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53377439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzl3gaz15PIFAisAyVydAKC+KllKjkJiDV+bNiOJ7LkvZ+FMShtxxfY6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[4-[1-(2-methoxy-1-oxoethyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]benzamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O5S/c1-29-12-21(27)26-7-6-15-8-14(4-5-20(15)26)19-13-32-23(24-19)25-22(28)16-9-17(30-2)11-18(10-16)31-3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QKSHBFODFUXUIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
453.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.13584202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  21  8
1  22  8
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
19  21  8
25  26  8
25  27  8
26  29  8
27  28  8
28  30  8
29  30  8
8  19  8
8  22  8

$$$$