46238988
  -OEChem-04252406522D

 46 47  0     0  0  0  0  0  0999 V2000
    3.5301    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    7.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    7.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    7.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    8.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    8.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    8.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    8.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    6.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    6.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    7.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    7.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    7.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    7.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    6.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46238988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAThmAYyBoLABgCIAqBSAAACCAAkIAAIiIEOCMgMJzaGNRqAcWAl8BWIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;N-ethylethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;N-ethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;<I>N</I>-ethylethanamine

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;N-ethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethylethanamine;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethylamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.C4H11N/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;1-3-5-4-2/h1-7,16-18H;5H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MFEYILVNJRYFHW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
343.14197277

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNCC.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCC.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.14197277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  9  8
11  17  8
11  18  8
12  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  12  8
7  9  8
8  10  8
8  13  8
9  14  8

$$$$