56444288
  -OEChem-04262420022D

 52 54  0     0  0  0  0  0  0999 V2000
    6.4617   -3.8933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.3145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.3900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -2.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    4.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    4.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    4.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303    2.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    3.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303    3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103    3.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    2.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673   -1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -4.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -4.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 41  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56444288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADgyF3hKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuEMShu1RPI6aecyKCOAAAAQAAIAAAAAACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-3-(2,2-dimethylpropanoylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-3-[(2,2-dimethyl-1-oxopropyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-3-(2,2-dimethylpropanoylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-3-(2,2-dimethylpropanoylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-(2,2-dimethylpropanoylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-3-(pivaloylamino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F2N3O3S/c1-22(2,3)19(29)25-14-8-6-7-13(11-14)18(28)27-21-26-16(12-31-21)15-9-4-5-10-17(15)30-20(23)24/h4-12,20H,1-3H3,(H,25,29)(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
NOWCEOZONWIJLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
445.12716904

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=C3OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=C3OC(F)F

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.12716904

> <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  24  8
1  27  8
15  16  8
15  18  8
16  17  8
17  19  8
18  20  8
19  20  8
22  25  8
22  26  8
23  27  8
25  28  8
26  29  8
28  30  8
29  30  8
9  23  8
9  24  8

$$$$