6261987
  -OEChem-05241311142D

 39 40  0     1  0  0  0  0  0999 V2000
    8.0622    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6261987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MQAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIQAAAADB6hmCoyyILABACIAiXSWAKCAAAhBwAIiAFAZsgKJCLBs5XHMAhglADY6YcQgAAOAAAQAAIBABAAACAABAIAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl] (E)-3-(2-chloro-6-fluoro-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-chloro-6-fluorophenyl)-2-propenoic acid [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME>
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[[2,5-bis(chloranyl)phenyl]amino]-1-oxidanylidene-propan-2-yl] (E)-3-(2-chloranyl-6-fluoranyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-chloro-6-fluoro-phenyl)acrylic acid [2-(2,5-dichloroanilino)-2-keto-1-methyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13Cl3FNO3/c1-10(18(25)23-16-9-11(19)5-7-14(16)21)26-17(24)8-6-12-13(20)3-2-4-15(12)22/h2-10H,1H3,(H,23,25)/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
PYOWYLATQBNPIO-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
414.994505

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13Cl3FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.658123

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=C(C=CC(=C1)Cl)Cl)OC(=O)C=CC2=C(C=CC=C2Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=C(C=CC(=C1)Cl)Cl)OC(=O)/C=C/C2=C(C=CC=C2Cl)F

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.994505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  18  8
14  17  8
15  22  8
15  23  8
17  20  8
18  20  8
22  24  8
23  25  8
24  26  8
25  26  8
9  11  3

$$$$