56444531
  -OEChem-05062413532D

 50 53  0     0  0  0  0  0  0999 V2000
    3.9771   -0.7223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.2094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.2275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098   -3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670   -2.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4562   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668   -4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7044   -0.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    0.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -1.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -0.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -2.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -2.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0700   -3.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4768   -2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1775   -4.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9595   -4.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3562   -4.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    4.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    4.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    2.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  6 26  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 33  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
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 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56444531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwQQAAAADAzF3haz15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShuxxPI6aeYyeCeCAACAAAKAAAQAAQAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-1-propanoyl-indoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-1-(1-oxopropyl)-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-1-propionyl-indoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19F2N3O3S/c1-2-19(28)27-10-9-13-11-14(7-8-17(13)27)20(29)26-22-25-16(12-31-22)15-5-3-4-6-18(15)30-21(23)24/h3-8,11-12,21H,2,9-10H2,1H3,(H,25,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HMFUCFFBFQFOMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
443.11151897

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.11151897

> <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  22  8
1  25  8
12  13  8
12  14  8
13  15  8
14  17  8
15  18  8
17  18  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  22  8
9  23  8

$$$$