25213
 OpenBabel05082101102D

 41 40  0  0  0  0  0  0  0  0999 V2000
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    8.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    2.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    8.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    6.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    6.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    8.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   10.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25213

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADAThmAYwDoMAAgCIAiDSCAACAAAkIAAIiAEOCMgKNzaCFRKAcUAl4BGYmYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_NAME>
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxybenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(2-hydroxyethyl)amino]ethanol;2-oxidanylbenzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[bis(2-hydroxyethyl)amino]ethanol;salicylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
UEVAMYPIMMOEFW-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
287.136887

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H21NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
287.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)O.C(CO)N(CCO)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)O.C(CO)N(CCO)CCO

>  <PUBCHEM_CACTVS_TPSA>
122

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.136887

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$
