71316864
  -OEChem-05302104322D

 60 62  0     1  0  0  0  0  0999 V2000
    5.3301    4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -3.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -4.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -3.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
 13  5  1  6  0  0  0
  5 48  1  0  0  0  0
 14  6  1  1  0  0  0
  6 49  1  0  0  0  0
 15  7  1  6  0  0  0
  7 50  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 51  1  0  0  0  0
 10 20  2  0  0  0  0
 12 11  1  1  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  1  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71316864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAHwAACAAADBThmBYyDoMABgCIAiDSCAICCAAgIAAIiAFOCIgPNjaEsR6OeCCn4BGbqAf6/KZOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ROQAUFRWFXOLOE-FEKBJPIOSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
485.16613665

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26F3NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)C3C(C(C(C(O3)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.16613665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  11  5
16  20  5
21  18  3
22  23  8
22  24  8
23  26  8
24  27  8
25  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
13  5  6
14  6  5
15  7  6

$$$$
