31236
  DSViewer          3D                             0

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6293    0.5810    0.0001 O   0  0  0  0  0  0  0  0  0  1
    5.1972    3.2083    0.0004 O   0  0  0  0  0  0  0  0  0  2
    3.9542    1.1284    0.0002 C   0  0  0  0  0  0  0  0  0  3
    2.6647   -0.8210    0.0001 C   0  0  0  0  0  0  0  0  0  4
    3.8751    2.6648    0.0003 C   0  0  0  0  0  0  0  0  0  5
    1.5215   -1.5053    0.0001 C   0  0  0  0  0  0  0  0  0  6
    3.9472   -1.5442    0.0003 C   0  0  0  0  0  0  0  0  0  7
    1.5413   -2.9707    0.0001 C   0  0  0  0  0  0  0  0  0  8
    3.9627   -2.8762    0.0003 C   0  0  0  0  0  0  0  0  0  9
    2.7027   -3.6229    0.0002 C   0  0  0  0  0  0  0  0  0 10
    4.4859    0.7923    0.8904 H   0  0  0  0  0  0  0  0  0 11
    4.4860    0.7923   -0.8899 H   0  0  0  0  0  0  0  0  0 12
    3.3436    3.0014    0.8903 H   0  0  0  0  0  0  0  0  0 13
    3.3438    3.0015   -0.8899 H   0  0  0  0  0  0  0  0  0 14
    0.5697   -0.9742   -0.0000 H   0  0  0  0  0  0  0  0  0 15
    4.8852   -0.9890    0.0003 H   0  0  0  0  0  0  0  0  0 16
    0.6043   -3.5276    0.0000 H   0  0  0  0  0  0  0  0  0 17
    4.9128   -3.4103    0.0004 H   0  0  0  0  0  0  0  0  0 18
    2.7154   -4.7128    0.0002 H   0  0  0  0  0  0  0  0  0 19
    5.1479    4.1967    0.0004 H   0  0  0  0  0  0  0  0  0 20
  1  3  1  0  0  0
  1  4  1  0  0  0
  2  5  1  0  0  0
  2 20  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  7  9  2  0  0  0
  7 16  1  0  0  0
  8 10  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
77.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASgkAIwBoAABgCAACBCAAACCAAgIAAIiAAGCIgNNiKEMRqCOCCkwBELqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenoxyethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenoxyethanol

> <PUBCHEM_IUPAC_NAME>
2-phenoxyethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenoxyethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenoxyethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
138.068

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
138.164

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

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

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.068

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
