44601516
  -OEChem-05012417302D

 33 35  0     0  0  0  0  0  0999 V2000
    5.1854   -2.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858    1.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    0.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    0.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -1.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -0.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134    2.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097    2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921    3.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9697    2.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44601516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBUAAAGgAACAAADASgmAIyBsAABgCIAqBSAAACCAAkIAAIiAEGCMgMNjKENRqAMSAkwBEIqYeIyPCO4AADAAAQAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-(hydroxymethylene)-7-methoxy-3,4-dihydrophenanthren-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(hydroxymethylidene)-7-methoxy-3,4-dihydrophenanthren-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-2-(hydroxymethylidene)-7-methoxy-3,4-dihydrophenanthren-1-one

> <PUBCHEM_IUPAC_NAME>
(2E)-2-(hydroxymethylidene)-7-methoxy-3,4-dihydrophenanthren-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-7-methoxy-2-(oxidanylmethylidene)-3,4-dihydrophenanthren-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-(hydroxymethylene)-7-methoxy-3,4-dihydrophenanthren-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O3/c1-19-12-4-7-13-10(8-12)2-6-15-14(13)5-3-11(9-17)16(15)18/h2,4,6-9,17H,3,5H2,1H3/b11-9+

> <PUBCHEM_IUPAC_INCHIKEY>
FWAIOFYCRRENLB-PKNBQFBNSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
254.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
254.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)C(=CO)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)/C(=C/O)/CC3

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
10  15  8
12  13  8
14  16  8
15  17  8
16  17  8
4  7  8
4  8  8
7  12  8
8  10  8
8  14  8

$$$$