56443910
  -OEChem-04252412262D

 47 50  0     0  0  0  0  0  0999 V2000
    6.4617    0.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    3.5883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    2.5702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854   -3.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8426   -1.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8426   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4262   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1533   -2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1318   -3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800    0.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916    0.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8871   -1.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8871   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274   -1.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0039   -3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -3.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596   -2.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    2.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56443910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwQQAAAADAzF3haz15PIFAisAyVydACC+KllKjkJiDU+bNiMJrLkvZuEMShuxxPI6aeYyeCeCAACAAAKAAAQAAQAABQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F2N3O3S/c1-12(27)26-9-8-13-10-14(6-7-17(13)26)19(28)25-21-24-16(11-30-21)15-4-2-3-5-18(15)29-20(22)23/h2-7,10-11,20H,8-9H2,1H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
KLMBPBZSHIHZRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
429.09586891

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.4

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

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

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.09586891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  25  8
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
22  25  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8
9  21  8
9  22  8

$$$$