22386
  DSViewer          3D                             0

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.4458    1.0467   -0.5978 O   0  0  0  0  0  0  0  0  0  1
    3.8675    1.0513   -0.4827 C   0  0  0  0  0  0  0  0  0  2
    2.5569    0.5081    0.1208 C   0  0  3  0  0  0  0  0  0  3
    5.0733    0.4844    0.2913 C   0  0  0  0  0  0  0  0  0  4
    2.5319   -1.0303    0.0190 C   0  0  0  0  0  0  0  0  0  5
    6.3767    1.0329   -0.3168 C   0  0  0  0  0  0  0  0  0  6
    3.9357    0.7515   -1.5285 H   0  0  0  0  0  0  0  0  0  7
    3.8733    2.1392   -0.4150 H   0  0  0  0  0  0  0  0  0  8
    2.4894    0.8069    1.1768 H   0  0  0  0  0  0  0  0  0  9
    5.0065    0.7834    1.3374 H   0  0  0  0  0  0  0  0  0 10
    5.0700   -0.6034    0.2229 H   0  0  0  0  0  0  0  0  0 11
    3.3784   -1.4449    0.5662 H   0  0  0  0  0  0  0  0  0 12
    2.5964   -1.3267   -1.0280 H   0  0  0  0  0  0  0  0  0 13
    1.6032   -1.4081    0.4466 H   0  0  0  0  0  0  0  0  0 14
    7.2302    0.6323    0.2303 H   0  0  0  0  0  0  0  0  0 15
    6.3804    2.1208   -0.2488 H   0  0  0  0  0  0  0  0  0 16
    6.4439    0.7344   -1.3630 H   0  0  0  0  0  0  0  0  0 17
    0.6041    0.7004   -0.2101 H   0  0  0  0  0  0  0  0  0 18
  1  3  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
27.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-pentanol

> <PUBCHEM_IUPAC_NAME>
pentan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JYVLIDXNZAXMDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
88.0888

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
88.1482

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.0888

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  1  3

$$$$
