56444431
  -OEChem-05052407252D

 51 54  0     1  0  0  0  0  0999 V2000
   10.4777   -3.1739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.8254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.1063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4282   -2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272   -3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670   -2.2234    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7567   -0.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506   -1.4186    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1670   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7883   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323   -1.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7044   -0.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   -2.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706   -1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506   -0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -3.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -2.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990   -4.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -4.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   -3.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    4.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    2.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  7 22  2  0  0  0  0
  8 27  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 45  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56444431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwQQQAAADCzF3haz15LIFAqsAyVydHCC+KllKjkJiDU+bNiMJrLkvZuEMShuwRPI6aeYyeCeCAACAAAKAAAQAAQAABQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19F2N3O4S2/c1-12-9-14-10-13(7-8-17(14)26(12)32(2,28)29)19(27)25-21-24-16(11-31-21)15-5-3-4-6-18(15)30-20(22)23/h3-8,10-12,20H,9H2,1-2H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KGPZUCBSDXAIIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
479.07850477

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19F2N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
479.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.07850477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  23  8
11  24  8
12  16  3
14  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8
2  23  8
2  26  8
24  26  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$