4229979
  -OEChem-05261301252D

 50 53  0     1  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    1.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1280    2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    3.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4229979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAGAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAGgIAAAAADBagmCIyDoAABACIAqDSCAICCAAkJUAIiAFGC8gNJjeFNx6COWCk4BEKqYfIyPCOQCABAACICACAQAIAARAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-methyl-4-oxo-2-phenyl-chromen-3-yl) 2-(2,4-dichlorophenoxy)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenoxy)propanoic acid (7-methyl-4-oxo-2-phenyl-1-benzopyran-3-yl) ester

> <PUBCHEM_IUPAC_NAME>
(7-methyl-4-oxo-2-phenylchromen-3-yl) 2-(2,4-dichlorophenoxy)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-methyl-4-oxidanylidene-2-phenyl-chromen-3-yl) 2-[2,4-bis(chloranyl)phenoxy]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenoxy)propionic acid (4-keto-7-methyl-2-phenyl-chromen-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18Cl2O5/c1-14-8-10-18-21(12-14)31-23(16-6-4-3-5-7-16)24(22(18)28)32-25(29)15(2)30-20-11-9-17(26)13-19(20)27/h3-13,15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MKJXXAGAGGDSEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
468.053129

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18Cl2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
469.31342

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC(=O)C(C)OC4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC(=O)C(C)OC4=C(C=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.053129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
13  14  8
14  17  8
15  21  8
15  22  8
16  17  8
18  36  3
21  24  8
22  25  8
24  27  8
25  27  8
26  28  8
26  29  8
28  30  8
29  31  8
3  10  8
3  9  8
30  32  8
31  32  8
8  12  8
8  16  8
8  9  8
9  13  8

$$$$