69672285
  -OEChem-05132418082D

 53 53  0     0  0  0  0  0  0999 V2000
    3.4641    0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    7.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    6.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    8.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 45  1  0  0  0  0
  4 30  1  0  0  0  0
  4 49  1  0  0  0  0
  5 30  2  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
  8 31  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  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 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69672285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAUCAAADASAmAAwDoBAAgCIAiDSGAACAAAkIAAIiAEGCMkIJzKCFRKAcQAlwBUImYeI6DSOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid;carbamic acid amino ester;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid;carbamic acid amino ester;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C7H6O2.CH4N2O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;8-7(9)6-4-2-1-3-5-6;2-1(4)5-3/h1-9,15-17H;1-5H,(H,8,9);3H2,(H2,2,4)/b2-1+;;

> <PUBCHEM_IUPAC_INCHIKEY>
QOXKIXQTANQNOJ-SEPHDYHBSA-N

> <PUBCHEM_EXACT_MASS>
426.14270105

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(=O)(N)ON

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

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.14270105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <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
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$