6028554
  -OEChem-05122413462D

 33 36  0     0  0  0  0  0  0999 V2000
    5.5185    2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    1.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    1.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   -2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    3.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    4.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -3.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6028554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAADx1AAAHgAACAAADAThmAYwBsMABkCIAqlSkACCCAAkIAAIiAGODMgOJjKGtTuHeSjkxjGYuYeY3/LOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-furylmethyl)-6-hydroxy-benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-furanylmethyl)-6-hydroxybenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(furan-2-ylmethyl)-6-hydroxybenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-(furan-2-ylmethyl)-6-hydroxybenzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(furan-2-ylmethyl)-6-oxidanyl-benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furfuryl)-6-hydroxy-benzo[de]isoquinoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11NO4/c19-14-7-6-13-15-11(14)4-1-5-12(15)16(20)18(17(13)21)9-10-3-2-8-22-10/h1-8,19H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
VRUYSTBKLVDWHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
293.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
293.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CC4=CC=CO4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CC4=CC=CO4)O

> <PUBCHEM_CACTVS_TPSA>
70.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1  19  8
1  22  8
13  17  8
14  18  8
15  17  8
16  18  8
19  20  8
20  21  8
21  22  8
6  7  8
6  8  8
6  9  8
7  13  8
8  14  8
9  15  8
9  16  8

$$$$