8184
  DSViewer          3D                             0

 36 35  0  0  0  0  0  0  0  0999 V2000
   -0.1262    0.4417    0.0000 O   0  0  0  0  0  0  0  0  0  1
    7.3176    0.4832    0.0002 C   0  0  0  0  0  0  0  0  0  2
    6.0610   -0.4038    0.0002 C   0  0  0  0  0  0  0  0  0  3
    8.5724   -0.4062    0.0002 C   0  0  0  0  0  0  0  0  0  4
    4.8075    0.4876    0.0002 C   0  0  0  0  0  0  0  0  0  5
    9.8277    0.4826    0.0002 C   0  0  0  0  0  0  0  0  0  6
    3.5496   -0.3975    0.0001 C   0  0  0  0  0  0  0  0  0  7
   11.0838   -0.4055    0.0001 C   0  0  0  0  0  0  0  0  0  8
    2.2969    0.4956    0.0001 C   0  0  0  0  0  0  0  0  0  9
   12.3395    0.4843    0.0002 C   0  0  0  0  0  0  0  0  0 10
    1.0375   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0 11
   13.5971   -0.4034    0.0001 C   0  0  0  0  0  0  0  0  0 12
    7.3182    1.1123   -0.8899 H   0  0  0  0  0  0  0  0  0 13
    7.3182    1.1122    0.8904 H   0  0  0  0  0  0  0  0  0 14
    6.0599   -1.0328   -0.8900 H   0  0  0  0  0  0  0  0  0 15
    6.0599   -1.0330    0.8903 H   0  0  0  0  0  0  0  0  0 16
    8.5723   -1.0354    0.8903 H   0  0  0  0  0  0  0  0  0 17
    8.5723   -1.0352   -0.8900 H   0  0  0  0  0  0  0  0  0 18
    4.8091    1.1166    0.8904 H   0  0  0  0  0  0  0  0  0 19
    4.8091    1.1167   -0.8899 H   0  0  0  0  0  0  0  0  0 20
    9.8275    1.1118   -0.8899 H   0  0  0  0  0  0  0  0  0 21
    9.8275    1.1116    0.8904 H   0  0  0  0  0  0  0  0  0 22
    3.5476   -1.0265   -0.8901 H   0  0  0  0  0  0  0  0  0 23
    3.5476   -1.0267    0.8902 H   0  0  0  0  0  0  0  0  0 24
   11.0841   -1.0346    0.8902 H   0  0  0  0  0  0  0  0  0 25
   11.0841   -1.0345   -0.8900 H   0  0  0  0  0  0  0  0  0 26
    2.2992    1.1246    0.8903 H   0  0  0  0  0  0  0  0  0 27
    2.2993    1.1247   -0.8899 H   0  0  0  0  0  0  0  0  0 28
   12.3389    1.1134   -0.8899 H   0  0  0  0  0  0  0  0  0 29
   12.3389    1.1133    0.8904 H   0  0  0  0  0  0  0  0  0 30
    1.0350   -1.0174    0.8901 H   0  0  0  0  0  0  0  0  0 31
    1.0351   -1.0173   -0.8902 H   0  0  0  0  0  0  0  0  0 32
   14.4868    0.2261    0.0002 H   0  0  0  0  0  0  0  0  0 33
   13.5981   -1.0329   -0.8898 H   0  0  0  0  0  0  0  0  0 34
   13.5981   -1.0330    0.8899 H   0  0  0  0  0  0  0  0  0 35
   -0.9366   -0.1262   -0.0000 H   0  0  0  0  0  0  0  0  0 36
  1 11  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 13  1  0  0  0
  2 14  1  0  0  0
  3  5  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  6  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  7  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
undecan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-undecanol

> <PUBCHEM_IUPAC_NAME>
undecan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
undecan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
undecan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.6

> <PUBCHEM_EXACT_MASS>
172.183

> <PUBCHEM_MOLECULAR_FORMULA>
C11H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
172.308

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.183

> <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

$$$$
