448009
  -OEChem-04262416462D

 28 27  0     0  0  0  0  0  0999 V2000
    2.9030    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
448009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIihgAIAAABAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAGEAAAAACAIAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <PUBCHEM_IUPAC_NAME>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-3-(2-hydroxyethyl)pentane-1,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
GKODZWOPPOTFGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
163.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C7H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
163.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)C(CCO)(CCO)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)C(CCO)(CCO)N

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$