23444
  -OEChem-05042416262D

 28 28  0     0  0  0  0  0  0999 V2000
    2.3100    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADgCggAIACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAHKyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(hydroxymethyl)cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(hydroxymethyl)cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(hydroxymethyl)cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[1-(hydroxymethyl)cyclohexyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(hydroxymethyl)cyclohexyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-methylolcyclohexyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
WMJPAYUKEVEBCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
172.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
172.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(CC(=O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(CC(=O)O)CO

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.109944368

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$