69517747
  -OEChem-05062413322D

 31 32  0     1  0  0  0  0  0999 V2000
    8.3003   -0.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69517747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOYAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGwAACAAADBSgmBIyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzaGMRqCeCCl4BUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 7-hydroxy-2-(trifluoromethyl)-2<I>H</I>-chromene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 7-oxidanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11F3O4/c1-2-19-12(18)9-5-7-3-4-8(17)6-10(7)20-11(9)13(14,15)16/h3-6,11,17H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRBGDPSNUKPVBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
288.06094331

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11F3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
288.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06094331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
10  14  8
11  15  8
14  18  8
15  17  8
17  18  8
8  13  3

$$$$