71627302
  -OEChem-04232415422D

 40 43  0     0  0  0  0  0  0999 V2000
    6.9338    1.6251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6822    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389   -1.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892   -1.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -2.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -2.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    1.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    2.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    1.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8770   -1.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 38  1  0  0  0  0
  5 25  1  0  0  0  0
  5 39  1  0  0  0  0
  6 27  1  0  0  0  0
  6 40  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 25  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  2  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71627302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAGgAACAAADASAmAAyDsAAAgCIAqDSCAACAAAkIAAAiAEGCMgIJzaCFRKAcUAl4BUImQeI7PTO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-carboxy-2,7,9-trihydroxy-4-methyl-6-oxo-11H-tetracen-5-olate

> <PUBCHEM_IUPAC_CAS_NAME>
3-carboxy-2,7,9-trihydroxy-4-methyl-6-oxo-11H-tetracen-5-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-carboxy-2,7,9-trihydroxy-4-methyl-6-oxo-11<I>H</I>-tetracen-5-olate

> <PUBCHEM_IUPAC_NAME>
3-carboxy-2,7,9-trihydroxy-4-methyl-6-oxo-11H-tetracen-5-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-carboxy-4-methyl-2,7,9-tris(oxidanyl)-6-oxidanylidene-11H-tetracen-5-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-carboxy-2,7,9-trihydroxy-6-keto-4-methyl-11H-tetracen-5-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BJSNGVYBQJIGRT-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
365.06612775

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13O7-

> <PUBCHEM_MOLECULAR_WEIGHT>
365.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.06612775

> <PUBCHEM_TOTAL_CHARGE>
-1

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

$$$$