145937
  -OEChem-05102418122D

 39 42  0     0  0  0  0  0  0999 V2000
    6.0682   -0.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5486    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4088    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -2.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1248    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -3.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365   -0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305    2.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138    0.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  9 26  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAACASAkAAwBoAABgCAACBCAAACCAAgIAAAiAAGiIgNJyKGMRqCeCOlwBULuAfAYAwAAQAACAAAQAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_NAME>
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3,5-bis(oxidanyl)phenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H

> <PUBCHEM_IUPAC_INCHIKEY>
PCZZRBGISTUIOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
372.04813196

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12O9

> <PUBCHEM_MOLECULAR_WEIGHT>
372.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.04813196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
10  12  8
11  15  8
12  16  8
13  14  8
13  18  8
14  19  8
15  17  8
16  17  8
18  21  8
19  20  8
20  21  8
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8

$$$$