71398
  -OEChem-05122401012D

 44 45  0     1  0  0  0  0  0999 V2000
    4.2690    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 41  1  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4 22  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwPAOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>S</I>,3<I>R</I>)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S,3R)-4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+

> <PUBCHEM_IUPAC_INCHIKEY>
HCZKYJDFEPMADG-TXEJJXNPSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
302.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  13  8
11  15  8
12  14  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  21  8
20  22  8
5  9  5
6  10  6

$$$$