7618
  -OEChem-01170813152D

 25 24  0     0  0  0  0  0  0999 V2000
    7.7331    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYAAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAACEAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(bis(2-hydroxyethyl)amino)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(bis(2-hydroxyethyl)amino)ethanol

> <PUBCHEM_IUPAC_NAME>
2-(bis(2-hydroxyethyl)amino)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(bis(2-hydroxyethyl)amino)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(bis(2-hydroxyethyl)amino)ethanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <PUBCHEM_CACTVS_XLOGP>
-2.1

> <PUBCHEM_EXACT_MASS>
149.105193

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
149.1882

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

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

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.105193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
7852884

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
1392

> <PUBCHEM_SUBSTANCE_SYNONYM>
102-71-6
Triethanolamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
102-71-6

> <PUBCHEM_XREF_EXT_ID>
1392

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/nheerl/dsstox/index.html

> <PUBCHEM_CID_ASSOCIATIONS>
7618  1

$$$$