4986791
  -OEChem-05052413472D

 57 61  0     1  0  0  0  0  0999 V2000
    4.6660   -1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -2.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    3.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.0026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619   -1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619   -1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619   -3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3458    3.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    0.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -0.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    1.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    3.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -2.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6819   -2.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   -3.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    3.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7535    3.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069    4.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736    2.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525    3.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    4.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -4.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819   -4.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  5 51  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 23 42  1  0  0  0  0
 24 29  1  0  0  0  0
 24 43  1  0  0  0  0
 25 30  2  0  0  0  0
 25 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4986791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAQAAAAAwYMEAAAAAAFiBUAAAHgAACAAADCzhmAYyBoMABgCIAqFSEAKCCAAkIAAIiAFOjMgPJj6GtR+HeWvk5hGbuYe42POOIAABAAAIQABAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-ethoxy-4-hydroxy-phenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1<I>H</I>-chromeno[2,3-c]pyrrole-3,9-dione

> <PUBCHEM_IUPAC_NAME>
1-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-ethoxy-4-oxidanyl-phenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-ethoxy-4-hydroxy-phenyl)-2-p-anisyl-1H-chromeno[2,3-c]pyrrole-3,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23NO6/c1-3-33-22-14-17(10-13-20(22)29)24-23-25(30)19-6-4-5-7-21(19)34-26(23)27(31)28(24)15-16-8-11-18(32-2)12-9-16/h4-14,24,29H,3,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NBZXABDUHQDOGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
457.15253745

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2CC4=CC=C(C=C4)OC)OC5=CC=CC=C5C3=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2CC4=CC=C(C=C4)OC)OC5=CC=CC=C5C3=O)O

> <PUBCHEM_CACTVS_TPSA>
85.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.15253745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  18  8
11  17  8
11  19  8
14  15  8
15  18  8
15  22  8
16  24  8
16  25  8
17  20  8
18  23  8
19  21  8
20  26  8
21  26  8
22  27  8
23  28  8
24  29  8
25  30  8
27  28  8
29  31  8
30  31  8
8  11  3
9  10  8
9  14  8

$$$$