53347941
  -OEChem-05122420392D

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    6.1105   -0.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5714    4.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5887   -0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9865   -0.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820   -2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1405   -4.2077    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
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M  END
> <PUBCHEM_COMPOUND_CID>
53347941

> <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>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15PIFAisAyVydACC+KllKjkJiDU+bNiMJ7LkvZuEMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O4S/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/h5-6,9-13H,4,7-8H2,1-3H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
RVQOWIXXQMMANY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
437.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.14092740

> <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  21  8
1  22  8
11  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8
19  21  8
24  25  8
24  26  8
25  28  8
26  27  8
27  29  8
28  29  8
7  19  8
7  22  8

$$$$