122635
  -OEChem-04282423132D

 31 33  0     0  0  0  0  0  0999 V2000
    5.5301    1.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -2.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -2.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAAiAEGCMgIJzaCFRKAcUAl4BUImQeI7PTO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,8-trihydroxy-6-methyl-10<I>H</I>-anthracen-9-one

> <PUBCHEM_IUPAC_NAME>
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-1,6,8-tris(oxidanyl)-10H-anthracen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LAJSXCAVRQXZIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
256.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
256.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  14  8
12  16  8
13  17  8
14  16  8
15  18  8
17  18  8
6  11  8
6  8  8
7  13  8
7  9  8
8  12  8
9  15  8

$$$$
