10150
  -OEChem-04232403272D

 31 33  0     0  0  0  0  0  0999 V2000
    7.8167    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9105    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1341    1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAAiAEGCMgIJzaCFRKAcUAl4BUImYfL7PTO4QADCAAYAADCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4,5,7-tetrahydroxy-2-methyl-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1,4,5,7-tetrakis(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4,5,7-tetrahydroxy-2-methyl-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VWDXGKUTGQJJHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
286.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.04773803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  18  8
13  15  8
14  17  8
15  17  8
16  20  8
18  19  8
19  20  8
7  13  8
7  8  8
8  14  8
9  10  8
9  16  8

$$$$
