11011966
  -OEChem-04232402462D

 44 46  0     0  0  0  0  0  0999 V2000
    5.5103    2.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    2.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    2.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    2.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940    0.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812    1.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236   -0.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    0.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11011966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBUAAAGgAACAAADwSAmAAyBsAAAgCIAqBSAAACAAAkIAAIiAEEiMgJJjKCFRKAcQEkwBEJmQeKzPDP4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthren-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one

> <PUBCHEM_IUPAC_NAME>
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1-dimethyl-5,6-bis(oxidanyl)-7-propan-2-yl-2,3-dihydrophenanthren-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthren-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10,21-22H,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CEIJAQIIDANFLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
298.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
708

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  16  8
13  15  8
14  15  8
14  18  8
16  19  8
17  18  8
17  19  8
6  13  8
6  7  8
7  12  8

$$$$
