69912481
  -OEChem-04162412452D

 55 59  0     1  0  0  0  0  0999 V2000
    9.3832    3.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    2.9418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3797    1.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1932    4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475    5.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    1.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3814    2.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3832    3.9453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4298    2.6379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4326    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3814    2.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    5.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.1174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4409   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -4.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -5.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872    4.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    2.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204    4.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    5.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1480    5.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294    5.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    0.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    6.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -2.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -2.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -4.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -5.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -6.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -6.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
 14  5  1  1  0  0  0
  5 40  1  0  0  0  0
 15  6  1  1  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
 16  8  1  6  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  2  0  0  0  0
 10 28  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 49  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  6  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69912481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAWJEAAA8QAAAAAAAAFgB/AAAHwAQCAAADVzhnxY18L/MFgCgAzZjZACCgC0xEqAJ2KA4dJiLeCLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)ethylamino]-9-purinyl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(hydroxymethyl)-2-[6-[2-(3<I>H</I>-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl]-5-methylol-3-(trifluoromethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3N6O4/c22-21(23,24)20(33)16(32)14(8-31)34-19(20)30-10-29-15-17(27-9-28-18(15)30)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,9-11,14,16,19,31-33H,5-6,8H2,(H,25,27,28)/t11?,14-,16-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OQCJKIFLXXJZQC-MPASUWBKSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
478.15763766

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(C=N2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(C=N2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@]([C@@H]([C@H](O5)CO)O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.15763766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  20  8
10  28  8
12  23  8
12  28  8
17  19  6
20  22  8
22  23  8
24  25  3
27  30  8
27  31  8
30  32  8
31  33  8
32  34  8
33  34  8
14  5  5
15  6  5
16  8  6
8  20  8
8  21  8
9  21  8
9  22  8

$$$$