69805598
  -OEChem-04192419242D

108114  0     1  0  0  0  0  0999 V2000
   13.9885    9.3248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885    3.3342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    7.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9942    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4583    9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3244    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58108  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69805598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PcAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAACRVAAAHwAQCAAADBThmA4wBoLABgCAAiBCAAACCAAgIAAIiIAOCIgPNiKEsRqGeCCm0BGbqAeQwPAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl)-2-hydroxyethyl]amino]ethanol

> <PUBCHEM_IUPAC_NAME>
1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-fluoranyl-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoranyl-3,4-dihydro-2H-chromen-2-yl)-2-oxidanyl-ethyl]amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C22H25F2NO4/c2*23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h2*3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
AXEWXHMATOWVLQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
810.35032921

> <PUBCHEM_MOLECULAR_FORMULA>
C44H50F4N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
810.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
810.35032921

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  10  3
21  11  3
22  12  3
15  23  3
16  24  3
17  25  3
18  26  3
35  39  8
35  43  8
36  40  8
36  44  8
37  41  8
37  45  8
38  42  8
38  46  8
39  47  8
40  48  8
41  49  8
42  50  8
43  51  8
44  52  8
45  53  8
46  54  8
47  55  8
48  56  8
49  57  8
50  58  8
51  55  8
52  56  8
53  57  8
54  58  8
19  9  3

$$$$