57322265
  -OEChem-04252407072D

 54 57  0     1  0  0  0  0  0999 V2000
    2.0000    1.6618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9885    1.6618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5923    0.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622   -0.3623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7263   -0.3623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2183    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2183   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3803    1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2588    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8569    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6601   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 47  1  0  0  0  0
  6 11  1  0  0  0  0
  6 48  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  1  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  6  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 24 51  1  0  0  0  0
 25 29  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57322265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAHwAQCAAADBThmA4wBoLABgCAAiBCAAACCAAgIAAIiIAOCIgPNiKEsRqGeCCm0BGbqAeQwPAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(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/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17?,18?,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KOHIRBRYDXPAMZ-OWXVKCJTSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
405.17516460

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25F2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
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)O[C@@H]1C(CNCC([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.17516460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
18  20  8
18  22  8
19  21  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  28  8
27  29  8
10  5  3
11  6  3
8  10  5
9  11  6

$$$$