5310801
  -OEChem-04192417132D

 33 35  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MQAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHwAQAAAADAzBmA8wzoLABACIAqRWQACCCAAlIgAIiIEO7MgdJjLEtZukMSpk0BFO6ceazLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(3-fluorophenyl)amino]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-9,18H,10H2/b7-6-

> <PUBCHEM_IUPAC_INCHIKEY>
KEZGKNMBDPIMBJ-SREVYHEPSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
285.08012141

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
285.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C(=O)C=CNC3=CC(=CC=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C(=O)/C=C\NC3=CC(=CC=C3)F

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.08012141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  11  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$