4706344
  -OEChem-06191312132D

 53 56  0     1  0  0  0  0  0999 V2000
    4.6660   -3.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -4.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -4.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    2.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -2.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9886    3.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -2.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -1.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793   -3.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -3.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815   -0.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144   -0.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -3.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -2.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848    0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -4.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819   -4.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -3.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200    1.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    2.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1812    4.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    3.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
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  8 52  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 12  2  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
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 16 36  1  0  0  0  0
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 19 23  1  0  0  0  0
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 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 28  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
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 29 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4706344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAFiBQAAAHgAQAAAADCzhmAYyBoNABACIAqFSEAKCCAAkIAAIiAFODMgOJj6EtR+HOWjm9hGYqYeY2OOOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-(3-methoxypropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(3-methoxypropyl)-3,9-dioxo-1H-[1]benzopyrano[2,3-c]pyrrol-1-yl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-(3-methoxypropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-(3-methoxypropyl)-3,9-bis(oxidanylidene)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[3,9-diketo-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O6/c1-29-12-4-11-25-20(14-7-9-15(10-8-14)30-13-18(24)26)19-21(27)16-5-2-3-6-17(16)31-22(19)23(25)28/h2-3,5-10,20H,4,11-13H2,1H3,(H2,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DSNIQQJMTVODHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
422.147786

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
422.43058

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCN1C(C2=C(C1=O)OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)OCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCN1C(C2=C(C1=O)OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)OCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.147786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  18  8
10  12  8
10  15  8
14  19  8
14  20  8
15  17  8
17  18  8
17  22  8
18  25  8
19  23  8
20  24  8
22  27  8
23  26  8
24  26  8
25  28  8
27  28  8
9  14  3

$$$$