53262913
  -OEChem-05082412542D

 50 53  0     0  0  0  0  0  0999 V2000
    5.5227   -0.6972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925   -4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497   -2.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497   -1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035   -1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604   -3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1871   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -2.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -1.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -0.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -3.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345   -2.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5527   -3.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594   -3.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4421   -5.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8389   -4.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   -2.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    4.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    3.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    5.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53262913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShsxxPI6aeY3MLOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S/c1-3-20(26)25-11-10-16-12-15(6-9-19(16)25)18-13-29-22(23-18)24-21(27)14-4-7-17(28-2)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PIFHZYGNKJORDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
407.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

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

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

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  21  8
10  11  8
10  12  8
11  13  8
12  15  8
13  16  8
15  16  8
18  20  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8
6  18  8
6  21  8

$$$$