56442891
  -OEChem-04162401452D

 47 50  0     0  0  0  0  0  0999 V2000
    3.7891    1.9766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    5.7728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    6.4773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    4.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.9766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -6.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -6.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -5.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -6.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -7.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -7.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486   -6.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    3.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    6.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    4.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    5.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    5.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 15 37  1  0  0  0  0
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 16 38  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 42  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>
56442891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAGAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADQyF3hKx15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuEMShu1RPI6aeYyaCeCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F2N3O3S/c22-20(23)29-17-4-2-1-3-15(17)16-11-30-21(25-16)26-19(28)13-7-9-14(10-8-13)24-18(27)12-5-6-12/h1-4,7-12,20H,5-6H2,(H,24,27)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MOEBAMNNVYAONF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
429.09586891

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F

> <PUBCHEM_CACTVS_TPSA>
109

> <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  23  8
1  26  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
21  24  8
21  25  8
22  26  8
24  27  8
25  28  8
27  29  8
28  29  8
9  22  8
9  23  8

$$$$