10377
  -OEChem-04202400182D

 29 29  0     0  0  0  0  0  0999 V2000
    2.0000   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amylresorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IRMPFYJSHJGOPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
180.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  11  8
11  13  8
12  13  8
7  10  8
7  9  8
9  12  8

$$$$