69731594
  -OEChem-05102405492D

 44 45  0     0  0  0  0  0  0999 V2000
    4.5981    1.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268   -2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277   -2.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501   -1.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1325   -0.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887   -2.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347   -2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -1.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    1.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    1.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    1.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    1.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7565    2.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 44  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  3  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69731594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGwAACAAADESAmAIyDoAABgCIAiDSCAACCAAgIAAAiAAGCMgMJyKEMRqCOCClwBUIuQeA4OwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-ethyl-7-methoxy-2,2-dimethyl-chromen-6-yl)-2-fluoro-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-ethyl-7-methoxy-2,2-dimethyl-1-benzopyran-6-yl)-2-fluoro-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-ethyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-ethyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-ethyl-7-methoxy-2,2-dimethyl-chromen-6-yl)-2-fluoranyl-but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-ethyl-7-methoxy-2,2-dimethyl-chromen-6-yl)-2-fluoro-but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21FO4/c1-6-11-9-18(3,4)23-15-8-14(22-5)12(7-13(11)15)10(2)16(19)17(20)21/h7-9H,6H2,1-5H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
SPRKUSWNTXBBQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
320.14238731

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(OC2=CC(=C(C=C21)C(=C(C(=O)O)F)C)OC)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(OC2=CC(=C(C=C21)C(=C(C(=O)O)F)C)OC)(C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.14238731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
14  15  8
15  17  8
16  17  8
19  21  1
9  10  8
9  14  8

$$$$