68755096
  -OEChem-04262416412D

 62 64  0     1  0  0  0  0  0999 V2000
    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
    3.5301    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    7.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    6.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    5.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5923    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2622    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7263    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3961    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4583    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2183    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2183    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1244    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    6.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    0.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2111    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    7.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    7.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
 14  5  1  1  0  0  0
  5 53  1  0  0  0  0
 15  6  1  6  0  0  0
  6 54  1  0  0  0  0
  7 34  1  0  0  0  0
  7 61  1  0  0  0  0
  8 35  1  0  0  0  0
  8 62  1  0  0  0  0
  9 34  2  0  0  0  0
 10 35  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  1  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  1  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 31  2  0  0  0  0
 27 56  1  0  0  0  0
 28 32  2  0  0  0  0
 28 57  1  0  0  0  0
 29 33  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68755096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PYAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAHwAQCAAADBThmA4wDoLABgCIAiDSCAICCAAgIAAIiIBOCIgPNiKEsRqGeCCm0BGbqAeQwPAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25F2NO4.C2H2O4/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;3-1(4)2(5)6/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;(H,3,4)(H,5,6)/t17-,18-,21-,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VDIMACROVWLJGJ-VCVZPGOSSA-N

> <PUBCHEM_EXACT_MASS>
495.17047314

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27F2NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
495.5

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

> <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.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.17047314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  36  5
13  37  5
22  24  8
22  26  8
23  25  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  32  8
31  33  8
14  5  5
15  6  6

$$$$