17466281
  -OEChem-06192423192D

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    4.5981    1.4827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7281    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17466281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIAAAAADAbhmCYyDoMABACIAiHSGAICCAAgJUAIiABOC8gOJyOFMx6DOiClxhWYqYeA4CwOIAAACAAICABAAAAQABAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-(2-oxochromen-7-yl)oxy-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-[(2-oxo-1-benzopyran-7-yl)oxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-chlorophenoxy)ethyl]-<I>N</I>-methyl-2-(2-oxochromen-7-yl)oxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-chloranylphenoxy)ethyl]-N-methyl-2-(2-oxidanylidenechromen-7-yl)oxy-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-chlorophenoxy)ethyl]-2-(2-ketochromen-7-yl)oxy-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18ClNO5/c1-22(10-11-25-17-5-3-2-4-16(17)21)19(23)13-26-15-8-6-14-7-9-20(24)27-18(14)12-15/h2-9,12H,10-11,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LOTRZXIFUSPCHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
387.0873504

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
387.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCOC1=CC=CC=C1Cl)C(=O)COC2=CC3=C(C=C2)C=CC(=O)O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCOC1=CC=CC=C1Cl)C(=O)COC2=CC3=C(C=C2)C=CC(=O)O3

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.0873504

> <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>
0

> <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>
13  16  8
13  17  8
14  15  8
14  18  8
14  20  8
15  16  8
17  18  8
19  22  8
19  23  8
20  21  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
4  15  8
4  24  8

$$$$
