56443899
  -OEChem-05072423362D

 49 51  0     0  0  0  0  0  0999 V2000
    3.7891    2.3026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    2.0265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    3.7491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    3.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -6.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    5.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    6.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    6.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295    3.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  2  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 38  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
 17 19  1  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 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56443899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADQyF3hKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuEMShu1RPI6aeYyaCeCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19F2N3O3S/c1-12(2)18(27)24-14-9-7-13(8-10-14)19(28)26-21-25-16(11-30-21)15-5-3-4-6-17(15)29-20(22)23/h3-12,20H,1-2H3,(H,24,27)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DXSOJVUEULGFNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
431.11151897

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.11151897

> <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  24  8
1  26  8
12  17  8
12  18  8
15  19  8
15  20  8
16  22  8
16  25  8
17  19  8
18  20  8
21  26  8
22  27  8
25  28  8
27  29  8
28  29  8
9  21  8
9  24  8

$$$$