57358748
  -OEChem-05052405512D

 27 29  0     0  0  0  0  0  0999 V2000
    7.2746    1.7896    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57358748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAAAAAADACgmAIwAMAAAACAAiBCAAACAAAgAAAIiAAACIgIJiKAERCAMAAkwAEIiAeAwPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-anthrylmethanolate

> <PUBCHEM_IUPAC_CAS_NAME>
1-anthracenylmethanolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
anthracen-1-ylmethanolate

> <PUBCHEM_IUPAC_NAME>
anthracen-1-ylmethanolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
anthracen-1-ylmethanolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-anthrylmethanolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11O/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-9H,10H2/q-1

> <PUBCHEM_IUPAC_INCHIKEY>
RHZUVFJBSILHOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
207.080989970

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11O-

> <PUBCHEM_MOLECULAR_WEIGHT>
207.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C[O-]

> <PUBCHEM_CACTVS_TPSA>
23.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.080989970

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  13  8
11  15  8
12  16  8
15  16  8
2  3  8
2  6  8
2  7  8
3  8  8
3  9  8
4  11  8
4  5  8
4  6  8
5  12  8
5  8  8
7  10  8
9  13  8

$$$$