45503879
  -OEChem-05102411292D

 41 43  0     0  0  0  0  0  0999 V2000
    2.0000   -2.8184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45503879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAiF2AiwwYLAAAiMAiVSUACDAIAlChBIiBkAdMgIYDLglZGUIQhglADoyYcYiACOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-fluoro-N-[2-[[(Z)-3-(2-thienyl)prop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-fluoro-N-[2-[[(Z)-1-oxo-3-thiophen-2-ylprop-2-enyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-fluoro-<I>N</I>-[2-[[(<I>Z</I>)-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-fluoro-N-[2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranyl-N-[2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-fluoro-N-[2-[[(Z)-3-(2-thienyl)acryloyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15FN2O2S/c21-16-8-2-1-7-15(16)20(25)23-18-10-4-3-9-17(18)22-19(24)12-11-14-6-5-13-26-14/h1-13H,(H,22,24)(H,23,25)/b12-11-

> <PUBCHEM_IUPAC_INCHIKEY>
MNTIGOZDXUNECW-QXMHVHEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
366.08382706

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2NC(=O)C=CC3=CC=CS3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2NC(=O)/C=C\C3=CC=CS3)F

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.08382706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  22  8
1  26  8
10  14  8
11  15  8
11  16  8
13  14  8
15  18  8
16  19  8
18  21  8
19  21  8
22  24  8
24  25  8
25  26  8
7  8  8
7  9  8
8  10  8
9  13  8

$$$$