71296114
  -OEChem-05092408492D

 56 58  0     1  0  0  0  0  0999 V2000
    6.4942    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885    5.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    2.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    2.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    3.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    4.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5923    4.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2622    3.8425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7263    3.8425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3961    5.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    5.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    5.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244    5.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244    4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2183    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2183    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244    4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    4.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    3.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    3.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893    3.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    5.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    5.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    5.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817    5.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    4.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    4.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    4.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    4.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    6.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    6.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569    6.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    6.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    3.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    6.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111    6.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    3.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111    3.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601    4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  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 22  1  0  0  0  0
 11  6  1  1  0  0  0
  6 48  1  0  0  0  0
 12  7  1  1  0  0  0
  7 49  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  1  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
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  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 30  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAEAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAHwAQCAAADBThmA4wBoLABgCAAiBCAAACCAAgIAAIiIAOCIgPNiKEsRqGeCCm0BGbqAeQwPAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25F2NO4.ClH/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;1H/t17-,18+,21-,22+;

> <PUBCHEM_IUPAC_INCHIKEY>
JWEXHQAEWHKGCW-FNLXBVDKSA-N

> <PUBCHEM_EXACT_MASS>
441.1518423

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26ClF2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1518423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  32  5
19  21  8
19  23  8
20  22  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  29  8
28  30  8
11  6  5
12  7  5
9  31  5

$$$$