56642907
  -OEChem-04242413362D

 42 44  0     0  0  0  0  0  0999 V2000
    2.1963   -2.0229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -2.0229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -0.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -4.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233    3.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    4.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    0.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    1.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802    1.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -0.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    1.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    2.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313   -3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -4.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    3.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    4.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    4.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  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 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAGAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgIQAAAADA7hmCYwCILABACIAqTWSACCAAAkBwAIiIEICsgIJjaJNxiCMQAk8AEIrUeIyKCOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl (2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl (2<I>Z</I>)-3-(2,6-dichlorophenyl)-3-oxo-2-(1<I>H</I>-pyridin-2-ylidene)propanoate

> <PUBCHEM_IUPAC_NAME>
benzyl (2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) (2Z)-3-[2,6-bis(chloranyl)phenyl]-3-oxidanylidene-2-(1H-pyridin-2-ylidene)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3-(2,6-dichlorophenyl)-3-keto-2-(1H-pyridin-2-ylidene)propionic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15Cl2NO3/c22-15-9-6-10-16(23)18(15)20(25)19(17-11-4-5-12-24-17)21(26)27-13-14-7-2-1-3-8-14/h1-12,24H,13H2/b19-17-

> <PUBCHEM_IUPAC_INCHIKEY>
NZLJFCSOKLCNRS-ZPHPHTNESA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
399.0428987

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15Cl2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=O)C(=C2C=CC=CN2)C(=O)C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC(=O)/C(=C\2/C=CC=CN2)/C(=O)C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.0428987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
10  16  8
12  17  8
12  18  8
15  22  8
16  23  8
17  25  8
18  26  8
22  24  8
23  24  8
25  27  8
26  27  8

$$$$