54021785
  -OEChem-04192408032D

 44 47  0     0  0  0  0  0  0999 V2000
   13.0435   -0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2345    1.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2345   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0435    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126   -2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2126    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737   -2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1724   -0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648   -2.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3292    1.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3292   -1.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648    2.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -2.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -2.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -2.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  3 44  1  0  0  0  0
  4 28  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  3  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  3  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54021785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAACx/gAAHgAACAAADAyhngIyzLIIFkCoA6zyzASCiCQnMiAImCG2fNgOZvrEtbuXOajmwBHY+cfb2aOeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-methyl-penta-2,4-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-methylpenta-2,4-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methylpenta-2,4-dienoic acid

> <PUBCHEM_IUPAC_NAME>
5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methylpenta-2,4-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methyl-penta-2,4-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-methyl-penta-2,4-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O4/c1-14(12-20(25)26)6-7-15-8-9-16-17(13-15)24-22(19-5-3-11-28-19)21(23-16)18-4-2-10-27-18/h2-13H,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KZKXYJDZODHTEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
372.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)O)C=CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CO3)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC(=O)O)C=CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CO3)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
89.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  23  8
11  12  8
12  16  8
13  16  8
14  18  8
15  19  8
17  22  1
18  20  8
19  21  8
2  15  8
2  24  8
20  23  8
21  24  8
25  27  1
5  7  8
5  9  8
6  10  8
6  8  8
7  11  8
7  8  8
8  13  8
9  10  8

$$$$