69754028
  -OEChem-05102403572D

 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
    6.3301   -0.4050    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
    7.2241    0.1297    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
    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
    7.2125    1.1296    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
    2.0000    0.0950    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
    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
    7.8325    1.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4419    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 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  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 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  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>
69754028

> <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>
2-fluoro-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pent-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-fluoro-3-(7-methoxy-2,2,4-trimethyl-1-benzopyran-6-yl)-2-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-fluoro-3-(7-methoxy-2,2,4-trimethylchromen-6-yl)pent-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
2-fluoro-3-(7-methoxy-2,2,4-trimethylchromen-6-yl)pent-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranyl-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pent-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-fluoro-3-(7-methoxy-2,2,4-trimethyl-chromen-6-yl)pent-2-enoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
YIVQXWQVEVCCGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
320.14238731

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FO4

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C(C(=O)O)F)C1=C(C=C2C(=C1)C(=CC(O2)(C)C)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=C(C(=O)O)F)C1=C(C=C2C(=C1)C(=CC(O2)(C)C)C)OC

> <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  15  8
13  14  8
14  16  8
15  16  8
18  20  1
7  10  8
7  13  8

$$$$