11162818
  -OEChem-05092415322D

 45 46  0     0  0  0  0  0  0999 V2000
    8.4173    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    5.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    3.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    3.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    3.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 23  1  0  0  0  0
  3 45  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11162818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQCAAADATBmAQwBoLAAgCAAiBCAAACAAAgIAAIiIAOCIgIZyKCERKQcAAl0BWImAeA4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C4H10N2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-2-6-4-3-5-1/h1-9,15-17H;5-6H,1-4H2/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
YDCZWXGZMULCPK-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
314.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCN1.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCN1.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
84.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
10  15  8
11  18  8
11  19  8
14  17  8
15  16  8
16  20  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$