56443786
  -OEChem-04262420212D

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    5.9641   -1.6847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    5.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -0.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    4.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    2.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    1.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    3.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    2.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -0.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -2.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -6.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    4.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    5.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8933    6.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    6.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 27  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 18  1  0  0  0  0
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 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
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 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56443786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAyF3hKz15LIFAisAyVydACC+KlhKjkJiDU2bJiMJrLkvZuEMChu1RPI6CeYyKCOCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-acetamidophenyl)-N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-acetamidophenyl)-N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]acetamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-acetamidophenyl)-N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F2N3O3S/c1-12(26)23-14-8-6-13(7-9-14)10-18(27)25-20-24-16(11-29-20)15-4-2-3-5-17(15)28-19(21)22/h2-9,11,19H,10H2,1H3,(H,23,26)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YWTPYIUXQIGBNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
417.09586891

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.09586891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  23  8
10  13  8
10  14  8
12  20  8
12  22  8
13  18  8
14  19  8
15  23  8
17  18  8
17  19  8
20  24  8
22  25  8
24  26  8
25  26  8
8  15  8
8  21  8

$$$$