6880
  -OEChem-06231013062D

 23 23  0     0  0  0  0  0  0999 V2000
    5.1350    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACAAAkIAAIiAEGCMgJNzaCNRqCcUAl4BELuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl 2-hydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl 2-hydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl 2-oxidanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid 2-hydroxyethyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

> <PUBCHEM_NIST_INCHIKEY>
LVYLCBNXHHHPSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
182.057909

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.1733

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)OCCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)OCCO)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
5  7  8
5  8  8
7  11  8
8  12  8

$$$$