8113
  -OEChem-01170813032D

 18 17  0     0  0  0  0  0  0999 V2000
    7.7331    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
28.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADhgAYAAALAAgAAAAAAAAAAAAAAAAAAAIAIAAACEAAAAAAAAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-hydroxyethylamino)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-hydroxyethylamino)ethanol

> <PUBCHEM_IUPAC_NAME>
2-(2-hydroxyethylamino)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-hydroxyethylamino)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-hydroxyethylamino)ethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <PUBCHEM_CACTVS_XLOGP>
-1.6

> <PUBCHEM_EXACT_MASS>
105.078979

> <PUBCHEM_MOLECULAR_FORMULA>
C4H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
105.13564

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)NCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)NCCO

> <PUBCHEM_CACTVS_TPSA>
52.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.078979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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_SUBSTANCE_ID>
8992

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06772

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 4.3.3.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
111-42-2
C06772
Diethanolamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
111-42-2

> <PUBCHEM_XREF_EXT_ID>
C06772

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C06772

> <PUBCHEM_CID_ASSOCIATIONS>
8113  1

$$$$