76617
  -OEChem-04262413222D

 59 59  0     0  0  0  0  0  0999 V2000
    2.0000   -6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    6.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    5.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    6.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 58  1  0  0  0  0
  2 22  1  0  0  0  0
  2 59  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  2  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-pentadecylbenzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-pentadecylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-pentadecylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-pentadecylbenzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-pentadecylbenzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-pentadecylresorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KVVSCMOUFCNCGX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
320.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  19  8
17  20  8
19  22  8
20  21  8
21  23  8
22  23  8

$$$$