70143296
  -OEChem-04262403092D

 56 59  0     0  0  0  0  0  0999 V2000
    3.2018   11.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   14.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   12.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   12.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   13.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   11.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   13.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   11.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   13.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   11.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   14.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   12.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   12.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   11.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   14.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   13.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   14.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   11.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   13.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   10.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   14.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   11.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   15.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   12.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   14.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 29  1  0  0  0  0
  3 54  1  0  0  0  0
  4 30  1  0  0  0  0
  4 55  1  0  0  0  0
  5 34  1  0  0  0  0
  5 56  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 33  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 51  1  0  0  0  0
 32 34  2  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70143296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI6PSOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;3-phenylchromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenylchromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;isoflavone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O2.C14H12O3/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-10H;1-9,15-17H/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
DBRRSEMZEPKCNV-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
450.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  9  8
10  14  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
21  25  8
21  26  8
22  27  8
22  28  8
25  30  8
26  29  8
27  32  8
28  33  8
29  31  8
30  31  8
32  34  8
33  34  8
6  12  8
6  8  8
6  9  8
7  11  8
7  8  8
9  13  8

$$$$