NMPC 140-2-(2-Hydroxyethoxy) ethanol (88234459)
 OpenBabel01112401323D

 33 31  0  0  0  0  0  0  0  0999 V2000
    1.0445    0.0809    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.9571    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -2.7989    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    3.1398    3.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    0.0809    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.5642   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    2.8104   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -0.6727   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    2.1314    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.6008    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    2.8459    2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.4098    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.1227    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.2490   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    1.5809   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    3.6752   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    2.9116    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.1585   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.2039   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.2496    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    1.8064    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.8789    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.1365    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    2.1924    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    3.7815    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.5032    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    3.7158    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.4567    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.2763    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    0.4647    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.6026    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -0.9551    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.6595   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
88234459

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
52.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAACAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

>  <PUBCHEM_IUPAC_NAME>
ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanol;2-[2-(2-hydroxyethyloxy)ethoxy]ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O4.C2H6O/c7-1-3-9-5-6-10-4-2-8;1-2-3/h7-8H,1-6H2;3H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PGLCQGZWMZPHPF-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
196.13107373

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H20O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCO.C(COCCOCCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCO.C(COCCOCCO)O

>  <PUBCHEM_CACTVS_TPSA>
79.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.13107373

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
