70587781
  -OEChem-05052416512D

 28 27  0     0  0  0  0  0  0999 V2000
    1.7320    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    6.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    6.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
82.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4BQOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylbenzene-1,3-diol;propane

> <PUBCHEM_IUPAC_CAS_NAME>
5-methylbenzene-1,3-diol;propane

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methylbenzene-1,3-diol;propane

> <PUBCHEM_IUPAC_NAME>
5-methylbenzene-1,3-diol;propane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylbenzene-1,3-diol;propane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylresorcinol;n-propane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O2.C3H8/c1-5-2-6(8)4-7(9)3-5;1-3-2/h2-4,8-9H,1H3;3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JVWCFNCDYCRYEI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
168.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC.CC1=CC(=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC.CC1=CC(=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  6  8
6  9  8
7  9  8

$$$$